LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 5.36353 5.36353 5.36353 Created orthogonal box = (0 0 0) to (6.56895 3.79259 179.605) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 8.75861 7.58517 9.2899 Created 116 atoms 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 (../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 = 15.898 ghost atom cutoff = 15.898 binsize = 7.949, bins = 1 1 23 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff 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) = 4.443 | 4.443 | 4.443 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -126.85868 -126.85868 4086.4602 -322.53459 -322.53459 12904.45 -126.85868 0 100 -128.81627 -128.81627 -38.523412 29.829125 -41.656582 -103.74278 -128.81627 0 200 -128.82968 -128.82968 12.359415 -25.898461 -51.618315 114.59502 -128.82968 0 300 -128.83126 -128.83126 3.1594152 1.7688953 -5.5814425 13.290793 -128.83126 0 400 -128.83143 -128.83143 -1.9807649 -0.028564002 -1.6187449 -4.2949858 -128.83143 0 500 -128.83145 -128.83145 2.6932786 0.66713305 3.4947199 3.9179828 -128.83145 0 600 -128.83146 -128.83146 -0.7439246 1.0636601 -0.58782134 -2.7076126 -128.83146 0 700 -128.83146 -128.83146 0.53044595 0.15829293 0.97741631 0.45562862 -128.83146 0 800 -128.85281 -128.85281 -17.068987 42.313464 -10.003548 -83.516877 -128.85281 0 900 -129.18373 -129.18373 -13.732691 12.408445 -52.270027 -1.3364913 -129.18373 0 1000 -129.2235 -129.2235 -8.346118 24.82001 -20.929334 -28.929031 -129.2235 0 1100 -129.26054 -129.26054 -47.91989 -82.373416 39.063768 -100.45002 -129.26054 0 1200 -129.27788 -129.27788 -42.769546 79.364486 1.0586399 -208.73176 -129.27788 0 1300 -129.29444 -129.29444 45.307193 99.615336 -37.841438 74.147683 -129.29444 0 1400 -129.2984 -129.2984 -19.148063 -13.421102 -31.609288 -12.413798 -129.2984 0 1500 -129.2989 -129.2989 0.81950116 13.406786 5.4235527 -16.371836 -129.2989 0 1600 -129.29987 -129.29987 9.3869466 6.2617195 13.919647 7.9794733 -129.29987 0 1700 -129.30007 -129.30007 5.3324043 9.4762691 0.787122 5.7338217 -129.30007 0 1800 -129.30025 -129.30025 -0.85357082 0.27619038 -0.8739145 -1.9629883 -129.30025 0 1900 -129.30027 -129.30027 -0.12214201 0.8758931 0.20528315 -1.4476023 -129.30027 0 2000 -129.30029 -129.30029 -2.2476861 -1.2155508 -3.1781673 -2.3493402 -129.30029 0 2100 -129.3003 -129.3003 -8.7263932 -2.8718515 -6.6860289 -16.621299 -129.3003 0 2200 -129.30033 -129.30033 0.24906844 1.1418249 -0.12194093 -0.2726787 -129.30033 0 2300 -129.30033 -129.30033 -0.20349773 -0.23108234 -0.0086483945 -0.37076244 -129.30033 0 2400 -129.30033 -129.30033 0.13165064 0.2155783 -0.040084546 0.21945818 -129.30033 0 2500 -129.30033 -129.30033 0.2936426 0.13674629 0.52772695 0.21645457 -129.30033 0 2600 -129.30033 -129.30033 0.036118964 0.11399491 0.011205608 -0.016843631 -129.30033 0 2700 -129.30033 -129.30033 -0.00068081763 0.031767221 -0.013328068 -0.020481606 -129.30033 0 2800 -129.30033 -129.30033 0.0039766391 0.0064670851 -0.018274466 0.023737298 -129.30033 0 2900 -129.30033 -129.30033 0.015701492 0.013621155 0.016004652 0.01747867 -129.30033 0 3000 -129.30033 -129.30033 -0.010150125 -0.015451037 -0.002348027 -0.01265131 -129.30033 0 3100 -129.30033 -129.30033 -5.7139741e-05 -0.00010242242 -0.00017675346 0.00010775666 -129.30033 0 3173 -129.30033 -129.30033 1.0160931e-05 -1.3227775e-05 2.7238634e-05 1.6471935e-05 -129.30033 0 Loop time of 8.00467 on 1 procs for 3173 steps with 116 atoms 79.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -126.858684657 -129.300328143 -129.300328143 Force two-norm initial, final = 37.8906 1.44606e-06 Force max component initial, final = 36.0395 2.37426e-07 Final line search alpha, max atom move = 1 2.37426e-07 Iterations, force evaluations = 3173 6339 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1698 | 5.1698 | 5.1698 | 0.0 | 64.58 Neigh | 1.8435 | 1.8435 | 1.8435 | 0.0 | 23.03 Comm | 0.35856 | 0.35856 | 0.35856 | 0.0 | 4.48 Output | 0.00081134 | 0.00081134 | 0.00081134 | 0.0 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.632 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7568 ave 7568 max 7568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48586 ave 48586 max 48586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48586 Ave neighs/atom = 418.845 Neighbor list builds = 1304 Dangerous builds = 846 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 (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3173 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3173 -126.84429 -126.84429 4065.647 847.99891 -1458.9569 12807.899 -126.84429 0 3200 -128.70652 -128.70652 -35.29065 -205.28242 -64.556393 163.96687 -128.70652 0 3300 -128.77935 -128.77935 -0.11094656 -2.6012555 10.517719 -8.2493036 -128.77935 0 3400 -128.79112 -128.79112 -77.845668 -117.7783 -91.893933 -23.864775 -128.79112 0 3500 -128.81105 -128.81105 -346.87994 -389.62677 -431.57614 -219.43692 -128.81105 0 3600 -129.14217 -129.14217 -34.395481 -40.859282 -60.769865 -1.5572962 -129.14217 0 3700 -129.22884 -129.22884 -99.01263 -50.481836 -208.47439 -38.081663 -129.22884 0 3800 -129.27046 -129.27046 -66.888474 -154.61434 -41.541897 -4.5091887 -129.27046 0 3900 -129.2981 -129.2981 -1.9812087 34.115323 55.188793 -95.247742 -129.2981 0 4000 -129.30934 -129.30934 -37.903997 -62.127776 -26.865184 -24.71903 -129.30934 0 4100 -129.317 -129.317 4.335279 1.878923 10.643109 0.48380539 -129.317 0 4200 -129.32122 -129.32122 -4.0195838 -28.423398 -24.235551 40.600198 -129.32122 0 4300 -129.32264 -129.32264 -0.83793335 -8.6321701 7.9112427 -1.7928726 -129.32264 0 4400 -129.3245 -129.3245 3.2031551 0.17177131 4.5656816 4.8720125 -129.3245 0 4500 -129.32534 -129.32534 -1.2885323 -0.72286072 -0.97431235 -2.1684237 -129.32534 0 4600 -129.32677 -129.32677 -1.336653 1.142863 -2.2716712 -2.8811508 -129.32677 0 4700 -129.32848 -129.32848 2.5725283 10.486521 17.638925 -20.407861 -129.32848 0 4800 -129.32919 -129.32919 5.917024 6.1243354 5.7718146 5.8549221 -129.32919 0 4900 -129.3294 -129.3294 4.2299961 -0.97261944 7.8682712 5.7943366 -129.3294 0 5000 -129.3295 -129.3295 -3.0232251 2.5348968 -3.9136938 -7.6908782 -129.3295 0 5100 -129.32952 -129.32952 -0.72533626 0.32153979 -0.4439359 -2.0536127 -129.32952 0 5200 -129.32953 -129.32953 0.35778883 1.4036382 -1.6941919 1.3639202 -129.32953 0 5300 -129.32953 -129.32953 -0.066759742 0.0041983418 0.06223906 -0.26671663 -129.32953 0 5400 -129.32953 -129.32953 0.23482946 0.4849483 -0.037197645 0.25673772 -129.32953 0 5500 -129.32953 -129.32953 -0.00020495295 -0.092740381 -0.16315894 0.25528446 -129.32953 0 5600 -129.32953 -129.32953 0.10385888 -0.11220644 0.41896688 0.0048161994 -129.32953 0 5700 -129.32954 -129.32954 -0.48083516 -0.21349002 -0.85644174 -0.37257374 -129.32954 0 5800 -129.32954 -129.32954 -0.0085457685 -0.011642038 3.4149166e-05 -0.014029416 -129.32954 0 5900 -129.32954 -129.32954 -0.015385565 0.0050229952 -0.027755279 -0.023424411 -129.32954 0 6000 -129.32954 -129.32954 -0.011751261 -0.0041413946 -0.017976412 -0.013135977 -129.32954 0 6100 -129.32954 -129.32954 -0.00602221 0.011205621 -0.028798651 -0.00047360047 -129.32954 0 6200 -129.32954 -129.32954 -0.0021760285 -0.0024988912 -0.0010905658 -0.0029386284 -129.32954 0 6300 -129.32954 -129.32954 -8.5647788e-05 -3.3009431e-06 7.5708513e-05 -0.00032935094 -129.32954 0 6400 -129.32954 -129.32954 -1.5789722e-06 -8.4734848e-06 5.407361e-06 -1.6707928e-06 -129.32954 0 6500 -129.32954 -129.32954 -3.2298938e-05 -4.2787915e-05 -2.2974894e-05 -3.1134005e-05 -129.32954 0 6600 -129.32954 -129.32954 -4.7499158e-09 5.9493364e-08 8.5024201e-08 -1.5876731e-07 -129.32954 0 6700 -129.32954 -129.32954 1.0991554e-09 -4.2196824e-08 5.4624907e-09 4.00318e-08 -129.32954 0 6734 -129.32954 -129.32954 6.9334797e-10 -2.05394e-09 1.2591241e-08 -8.4572575e-09 -129.32954 0 Loop time of 7.95997 on 1 procs for 3561 steps with 116 atoms 85.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -126.844294373 -129.329535222 -129.329535222 Force two-norm initial, final = 37.8612 4.98189e-11 Force max component initial, final = 35.7748 3.52441e-11 Final line search alpha, max atom move = 1 3.52441e-11 Iterations, force evaluations = 3561 7116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2882 | 5.2882 | 5.2882 | 0.0 | 66.43 Neigh | 1.6264 | 1.6264 | 1.6264 | 0.0 | 20.43 Comm | 0.35702 | 0.35702 | 0.35702 | 0.0 | 4.49 Output | 0.00091243 | 0.00091243 | 0.00091243 | 0.0 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.6875 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48562 ave 48562 max 48562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48562 Ave neighs/atom = 418.638 Neighbor list builds = 1556 Dangerous builds = 1044 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6734 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6734 -129.32954 -129.32954 6.8587389e-10 -2.0653862e-09 1.2602673e-08 -8.4796654e-09 -129.32954 0 6750 -129.32954 -129.32954 -9.7137094e-11 -2.5841983e-09 9.354883e-10 1.3572987e-09 -129.32954 0 Loop time of 0.0207429 on 1 procs for 16 steps with 116 atoms 96.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.329535222 -129.329535222 -129.329535222 Force two-norm initial, final = 4.81327e-11 1.1784e-11 Force max component initial, final = 3.51972e-11 7.21725e-12 Final line search alpha, max atom move = 1 7.21725e-12 Iterations, force evaluations = 16 32 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017835 | 0.017835 | 0.017835 | 0.0 | 85.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00075078 | 0.00075078 | 0.00075078 | 0.0 | 3.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4782e-05 | 1.4782e-05 | 1.4782e-05 | 0.0 | 0.07 Other | | 0.002142 | | | 10.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48537 ave 48537 max 48537 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48537 Ave neighs/atom = 418.422 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6750 -129.3152 -129.3152 25.228748 -127.87336 136.85031 66.709296 -129.3152 0 6800 -129.3155 -129.3155 -0.75904766 1.5783061 -9.5817098 5.7262608 -129.3155 0 6900 -129.31551 -129.31551 0.0013806899 0.12067164 0.1255061 -0.24203567 -129.31551 0 7000 -129.31551 -129.31551 0.053974599 0.12662525 0.13028852 -0.094989976 -129.31551 0 7100 -129.31551 -129.31551 0.0477804 0.14722565 0.044031764 -0.04791621 -129.31551 0 7200 -129.31551 -129.31551 -0.0045818195 -0.0027464545 -0.0059463379 -0.005052666 -129.31551 0 7300 -129.31551 -129.31551 -5.4883308e-05 -0.00033988665 -7.480086e-05 0.00025003759 -129.31551 0 7400 -129.31551 -129.31551 -1.2240373e-06 5.2175214e-06 -1.342282e-05 4.5331868e-06 -129.31551 0 7455 -129.31551 -129.31551 1.5453257e-09 1.0144288e-08 -1.2910285e-08 7.4019745e-09 -129.31551 0 Loop time of 1.12598 on 1 procs for 705 steps with 116 atoms 84.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.315195031 -129.315506985 -129.315506985 Force two-norm initial, final = 0.556902 2.07413e-10 Force max component initial, final = 0.382201 3.96777e-11 Final line search alpha, max atom move = 1 3.96777e-11 Iterations, force evaluations = 705 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91205 | 0.91205 | 0.91205 | 0.0 | 81.00 Neigh | 0.055793 | 0.055793 | 0.055793 | 0.0 | 4.96 Comm | 0.051146 | 0.051146 | 0.051146 | 0.0 | 4.54 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.01 Modify | 0.00073981 | 0.00073981 | 0.00073981 | 0.0 | 0.07 Other | | 0.1061 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48537 ave 48537 max 48537 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48537 Ave neighs/atom = 418.422 Neighbor list builds = 60 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7455 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7455 -129.27981 -129.27981 63.812394 -112.82058 138.06652 166.19124 -129.27981 0 7500 -129.28108 -129.28108 12.01287 13.761741 15.880481 6.3963895 -129.28108 0 7600 -129.28117 -129.28117 -0.84762151 0.0059507294 -0.90499533 -1.6438199 -129.28117 0 7700 -129.28117 -129.28117 0.24587922 0.25171714 0.14366568 0.34225485 -129.28117 0 7800 -129.28117 -129.28117 0.080204302 0.43757611 -0.10363337 -0.093329831 -129.28117 0 7900 -129.28117 -129.28117 0.040002018 0.071066207 0.030281444 0.018658404 -129.28117 0 8000 -129.28117 -129.28117 0.00014083233 6.8591386e-05 -0.0015386887 0.0018925943 -129.28117 0 8031 -129.28117 -129.28117 5.6222851e-05 0.00022794639 -0.00031465517 0.00025537734 -129.28117 0 Loop time of 1.06744 on 1 procs for 576 steps with 116 atoms 84.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.279811853 -129.281172865 -129.281172865 Force two-norm initial, final = 0.688941 1.30916e-06 Force max component initial, final = 0.464176 8.78808e-07 Final line search alpha, max atom move = 1 8.78808e-07 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76782 | 0.76782 | 0.76782 | 0.0 | 71.93 Neigh | 0.1522 | 0.1522 | 0.1522 | 0.0 | 14.26 Comm | 0.035352 | 0.035352 | 0.035352 | 0.0 | 3.31 Output | 0.00014472 | 0.00014472 | 0.00014472 | 0.0 | 0.01 Modify | 0.0006671 | 0.0006671 | 0.0006671 | 0.0 | 0.06 Other | | 0.1113 | | | 10.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48561 ave 48561 max 48561 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48561 Ave neighs/atom = 418.629 Neighbor list builds = 98 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8031 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8031 -129.23587 -129.23587 84.527625 -91.462345 128.58556 216.45966 -129.23587 0 8100 -129.23792 -129.23792 -6.5146305 25.74929 -36.170173 -9.1230082 -129.23792 0 8200 -129.23801 -129.23801 -0.10098898 -0.19956368 -0.1323826 0.028979323 -129.23801 0 8300 -129.23801 -129.23801 -0.34596453 0.45623002 -0.77198359 -0.72214001 -129.23801 0 8400 -129.23801 -129.23801 -0.016664155 -0.067396508 0.019513814 -0.0021097712 -129.23801 0 8500 -129.23801 -129.23801 0.0096575777 0.020476764 -0.0023948513 0.01089082 -129.23801 0 8600 -129.23801 -129.23801 0.0051265219 0.002263874 0.011106934 0.002008758 -129.23801 0 8700 -129.23801 -129.23801 0.00088684144 0.0013768582 0.00020230339 0.0010813627 -129.23801 0 8800 -129.23801 -129.23801 0.00071384951 0.0002423211 0.0012722822 0.00062694524 -129.23801 0 8900 -129.23801 -129.23801 1.819712e-08 5.7486813e-09 1.3099787e-08 3.5742893e-08 -129.23801 0 8997 -129.23801 -129.23801 4.5045418e-10 8.2560552e-10 -3.930138e-10 9.1877084e-10 -129.23801 0 Loop time of 1.65708 on 1 procs for 966 steps with 116 atoms 88.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.235866937 -129.238009456 -129.238009456 Force two-norm initial, final = 0.760359 4.2383e-12 Force max component initial, final = 0.604677 2.56645e-12 Final line search alpha, max atom move = 1 2.56645e-12 Iterations, force evaluations = 966 1932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3213 | 1.3213 | 1.3213 | 0.0 | 79.74 Neigh | 0.10242 | 0.10242 | 0.10242 | 0.0 | 6.18 Comm | 0.074312 | 0.074312 | 0.074312 | 0.0 | 4.48 Output | 0.00021124 | 0.00021124 | 0.00021124 | 0.0 | 0.01 Modify | 0.0010478 | 0.0010478 | 0.0010478 | 0.0 | 0.06 Other | | 0.1578 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48457 ave 48457 max 48457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48457 Ave neighs/atom = 417.733 Neighbor list builds = 106 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8997 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8997 -129.19265 -129.19265 84.75584 -75.482345 107.34593 222.40393 -129.19265 0 9000 -129.19283 -129.19283 39.40437 21.601491 18.227812 78.383807 -129.19283 0 9100 -129.19479 -129.19479 -5.3174985 -6.2484944 -9.3491094 -0.3548917 -129.19479 0 9200 -129.1948 -129.1948 -0.18311768 -0.89043644 -0.031468445 0.37255185 -129.1948 0 9300 -129.1948 -129.1948 0.025774045 0.019964528 -0.14806916 0.20542677 -129.1948 0 9400 -129.1948 -129.1948 0.0033926799 0.0042777 -0.011674116 0.017574455 -129.1948 0 9500 -129.1948 -129.1948 -0.038656519 -0.10781994 -0.075326251 0.067176632 -129.1948 0 9600 -129.1948 -129.1948 0.001660654 0.017786114 0.00099585352 -0.013800006 -129.1948 0 9700 -129.1948 -129.1948 0.072078665 0.033663308 0.1057492 0.076823488 -129.1948 0 9800 -129.1948 -129.1948 0.00090852701 0.0018580848 0.0028140036 -0.0019465073 -129.1948 0 9900 -129.1948 -129.1948 4.4723141e-05 4.7400586e-05 5.6546815e-05 3.0222022e-05 -129.1948 0 10000 -129.1948 -129.1948 6.6356212e-08 9.656063e-08 1.2872255e-07 -2.6214547e-08 -129.1948 0 10100 -129.1948 -129.1948 -2.5079415e-08 -8.4218419e-08 -3.5523533e-08 4.4503706e-08 -129.1948 0 10200 -129.1948 -129.1948 2.3057459e-09 -4.9618976e-09 -3.5509413e-09 1.5430077e-08 -129.1948 0 10262 -129.1948 -129.1948 -1.6783435e-09 -1.7322537e-10 -3.1366679e-09 -1.7251372e-09 -129.1948 0 Loop time of 2.54506 on 1 procs for 1265 steps with 116 atoms 80.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.192652156 -129.194804935 -129.194804935 Force two-norm initial, final = 0.734204 1.53532e-11 Force max component initial, final = 0.621424 8.76546e-12 Final line search alpha, max atom move = 1 8.76546e-12 Iterations, force evaluations = 1265 2530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0382 | 2.0382 | 2.0382 | 0.0 | 80.08 Neigh | 0.11643 | 0.11643 | 0.11643 | 0.0 | 4.57 Comm | 0.094862 | 0.094862 | 0.094862 | 0.0 | 3.73 Output | 0.00033665 | 0.00033665 | 0.00033665 | 0.0 | 0.01 Modify | 0.0016043 | 0.0016043 | 0.0016043 | 0.0 | 0.06 Other | | 0.2937 | | | 11.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48457 ave 48457 max 48457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48457 Ave neighs/atom = 417.733 Neighbor list builds = 108 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10262 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10262 -129.15537 -129.15537 75.46802 -57.232898 90.671027 192.96593 -129.15537 0 10300 -129.15691 -129.15691 -6.9244697 -15.397958 10.587578 -15.96303 -129.15691 0 10400 -129.15701 -129.15701 0.76566143 1.0353429 0.49717373 0.76446762 -129.15701 0 10500 -129.15702 -129.15702 0.036041173 0.22726496 -0.16952103 0.05037958 -129.15702 0 10600 -129.15702 -129.15702 -0.07788594 -0.026096306 -0.11743549 -0.090126028 -129.15702 0 10700 -129.15702 -129.15702 -0.002850894 -0.0034214392 -0.0035157355 -0.0016155073 -129.15702 0 10800 -129.15702 -129.15702 -1.9819687e-05 -5.2836327e-05 -3.6289007e-05 2.9666272e-05 -129.15702 0 10900 -129.15702 -129.15702 -4.0929542e-06 -5.192021e-06 -6.9431422e-06 -1.4369947e-07 -129.15702 0 10967 -129.15702 -129.15702 -5.8983652e-09 -3.5506898e-09 -1.0114308e-08 -4.0300973e-09 -129.15702 0 Loop time of 1.61543 on 1 procs for 705 steps with 116 atoms 77.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.155369265 -129.157017019 -129.157017019 Force two-norm initial, final = 0.628255 1.75971e-09 Force max component initial, final = 0.539293 3.68319e-10 Final line search alpha, max atom move = 1 3.68319e-10 Iterations, force evaluations = 705 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2793 | 1.2793 | 1.2793 | 0.0 | 79.19 Neigh | 0.13246 | 0.13246 | 0.13246 | 0.0 | 8.20 Comm | 0.048594 | 0.048594 | 0.048594 | 0.0 | 3.01 Output | 0.00020814 | 0.00020814 | 0.00020814 | 0.0 | 0.01 Modify | 0.00094628 | 0.00094628 | 0.00094628 | 0.0 | 0.06 Other | | 0.1539 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48505 ave 48505 max 48505 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48505 Ave neighs/atom = 418.147 Neighbor list builds = 94 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10967 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10967 -129.12692 -129.12692 55.196847 -40.827565 60.828628 145.58948 -129.12692 0 11000 -129.12781 -129.12781 -4.6393401 -9.9622273 -1.6289058 -2.3268872 -129.12781 0 11100 -129.12788 -129.12788 -0.32254138 0.36451194 -1.6477735 0.31563742 -129.12788 0 11200 -129.12788 -129.12788 -0.078333889 -0.26945536 -0.020928319 0.055382011 -129.12788 0 11300 -129.12788 -129.12788 -0.012862666 -0.085639969 -0.021508556 0.068560527 -129.12788 0 11400 -129.12788 -129.12788 -0.00096952161 -0.0010330243 -0.0011825537 -0.00069298689 -129.12788 0 11500 -129.12788 -129.12788 0.00042085948 -0.00047028576 0.00056134075 0.0011715234 -129.12788 0 11600 -129.12788 -129.12788 -2.6555989e-07 5.9674689e-07 6.0574214e-07 -1.9991687e-06 -129.12788 0 11700 -129.12788 -129.12788 8.2825574e-08 8.1562738e-08 8.1859481e-08 8.5054502e-08 -129.12788 0 11784 -129.12788 -129.12788 2.8668282e-09 -2.7966336e-09 2.9229399e-09 8.4741784e-09 -129.12788 0 Loop time of 1.81544 on 1 procs for 817 steps with 116 atoms 77.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.126916566 -129.127880334 -129.127880334 Force two-norm initial, final = 0.464517 2.63405e-11 Force max component initial, final = 0.406971 2.36875e-11 Final line search alpha, max atom move = 1 2.36875e-11 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3994 | 1.3994 | 1.3994 | 0.0 | 77.08 Neigh | 0.10105 | 0.10105 | 0.10105 | 0.0 | 5.57 Comm | 0.069854 | 0.069854 | 0.069854 | 0.0 | 3.85 Output | 0.00021482 | 0.00021482 | 0.00021482 | 0.0 | 0.01 Modify | 0.016699 | 0.016699 | 0.016699 | 0.0 | 0.92 Other | | 0.2283 | | | 12.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48521 ave 48521 max 48521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48521 Ave neighs/atom = 418.284 Neighbor list builds = 92 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11784 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11784 -129.10882 -129.10882 36.046013 -23.621652 37.709007 94.050682 -129.10882 0 11800 -129.10914 -129.10914 3.9415135 7.2172198 5.6386744 -1.0313538 -129.10914 0 11900 -129.10921 -129.10921 0.90423505 1.986574 -0.50733667 1.2334678 -129.10921 0 12000 -129.10922 -129.10922 0.059752243 0.062622768 0.058893156 0.057740805 -129.10922 0 12100 -129.10922 -129.10922 -0.17667567 -0.22737123 -0.18058728 -0.1220685 -129.10922 0 12200 -129.10922 -129.10922 -0.0032551772 -0.0056426202 -0.0011193721 -0.0030035394 -129.10922 0 12300 -129.10922 -129.10922 6.9523722e-06 5.0730984e-05 -6.1316319e-06 -2.3742236e-05 -129.10922 0 12320 -129.10922 -129.10922 9.8493469e-07 8.352955e-06 -2.5233305e-06 -2.8748205e-06 -129.10922 0 Loop time of 1.04723 on 1 procs for 536 steps with 116 atoms 88.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.108817676 -129.109219513 -129.109219513 Force two-norm initial, final = 0.296601 6.42023e-08 Force max component initial, final = 0.262944 2.3356e-08 Final line search alpha, max atom move = 1 2.3356e-08 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82207 | 0.82207 | 0.82207 | 0.0 | 78.50 Neigh | 0.074205 | 0.074205 | 0.074205 | 0.0 | 7.09 Comm | 0.03536 | 0.03536 | 0.03536 | 0.0 | 3.38 Output | 0.00014734 | 0.00014734 | 0.00014734 | 0.0 | 0.01 Modify | 0.00066113 | 0.00066113 | 0.00066113 | 0.0 | 0.06 Other | | 0.1148 | | | 10.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48585 ave 48585 max 48585 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48585 Ave neighs/atom = 418.836 Neighbor list builds = 64 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12320 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12320 -129.10177 -129.10177 12.53054 -12.404417 13.864244 36.131792 -129.10177 0 12400 -129.10184 -129.10184 -0.32066616 -0.84369107 0.39473932 -0.51304674 -129.10184 0 12500 -129.10184 -129.10184 -0.10806154 -0.17406541 -0.052710405 -0.097408805 -129.10184 0 12600 -129.10184 -129.10184 -0.10194222 -0.10773453 -0.054662558 -0.14342957 -129.10184 0 12700 -129.10184 -129.10184 0.007126677 -0.031739734 0.015783346 0.037336419 -129.10184 0 12800 -129.10184 -129.10184 0.001785012 0.0040582131 -0.0011489969 0.0024458198 -129.10184 0 12812 -129.10184 -129.10184 0.0018944714 0.00019034314 0.0034797839 0.0020132872 -129.10184 0 Loop time of 0.852901 on 1 procs for 492 steps with 116 atoms 85.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.101774693 -129.101837398 -129.101837398 Force two-norm initial, final = 0.115921 1.12811e-05 Force max component initial, final = 0.101026 9.72996e-06 Final line search alpha, max atom move = 1 9.72996e-06 Iterations, force evaluations = 492 984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67137 | 0.67137 | 0.67137 | 0.0 | 78.72 Neigh | 0.039142 | 0.039142 | 0.039142 | 0.0 | 4.59 Comm | 0.027288 | 0.027288 | 0.027288 | 0.0 | 3.20 Output | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.02 Modify | 0.00053263 | 0.00053263 | 0.00053263 | 0.0 | 0.06 Other | | 0.1144 | | | 13.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48585 ave 48585 max 48585 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48585 Ave neighs/atom = 418.836 Neighbor list builds = 36 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12812 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12812 -129.106 -129.106 -7.3768144 4.9725266 -7.5211736 -19.581796 -129.106 0 12900 -129.10602 -129.10602 0.19855788 0.0972173 0.24142896 0.25702738 -129.10602 0 13000 -129.10602 -129.10602 -0.0189872 -0.026375801 -0.011400709 -0.019185089 -129.10602 0 13100 -129.10602 -129.10602 -0.0012007288 -0.0034327713 0.0026448368 -0.0028142518 -129.10602 0 13134 -129.10602 -129.10602 -0.0018193856 0.0041660904 -0.0014852699 -0.0081389773 -129.10602 0 Loop time of 0.562721 on 1 procs for 322 steps with 116 atoms 79.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.106001663 -129.106019144 -129.106019144 Force two-norm initial, final = 0.0614261 2.64043e-05 Force max component initial, final = 0.0547538 2.27579e-05 Final line search alpha, max atom move = 1 2.27579e-05 Iterations, force evaluations = 322 644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43494 | 0.43494 | 0.43494 | 0.0 | 77.29 Neigh | 0.032383 | 0.032383 | 0.032383 | 0.0 | 5.75 Comm | 0.016348 | 0.016348 | 0.016348 | 0.0 | 2.91 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.01 Modify | 0.00037265 | 0.00037265 | 0.00037265 | 0.0 | 0.07 Other | | 0.07862 | | | 13.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48617 ave 48617 max 48617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48617 Ave neighs/atom = 419.112 Neighbor list builds = 18 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13134 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13134 -129.1213 -129.1213 -27.9439 19.352783 -29.101406 -74.083078 -129.1213 0 13200 -129.12155 -129.12155 -0.9468152 -3.32302 -3.2914988 3.7740732 -129.12155 0 13300 -129.12156 -129.12156 -0.1155888 -0.052032574 -0.20802035 -0.086713475 -129.12156 0 13400 -129.12156 -129.12156 -0.027676984 -0.04903083 -0.052576062 0.018575942 -129.12156 0 13500 -129.12156 -129.12156 -0.0035652729 -0.0019764442 -0.0067839076 -0.0019354669 -129.12156 0 13600 -129.12156 -129.12156 4.1741719e-05 4.8213813e-05 0.0014273237 -0.0013503123 -129.12156 0 13700 -129.12156 -129.12156 5.7095735e-05 0.0005449216 -0.00014047909 -0.00023315531 -129.12156 0 13800 -129.12156 -129.12156 8.971352e-08 6.7584015e-06 -2.2554744e-06 -4.2337865e-06 -129.12156 0 13861 -129.12156 -129.12156 -4.6268249e-07 -1.7389817e-06 -3.0272532e-07 6.5365951e-07 -129.12156 0 Loop time of 1.37226 on 1 procs for 727 steps with 116 atoms 79.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.121296637 -129.12155856 -129.12155856 Force two-norm initial, final = 0.233494 6.03252e-09 Force max component initial, final = 0.207144 4.86182e-09 Final line search alpha, max atom move = 1 4.86182e-09 Iterations, force evaluations = 727 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1156 | 1.1156 | 1.1156 | 0.0 | 81.30 Neigh | 0.050797 | 0.050797 | 0.050797 | 0.0 | 3.70 Comm | 0.049394 | 0.049394 | 0.049394 | 0.0 | 3.60 Output | 0.00026727 | 0.00026727 | 0.00026727 | 0.0 | 0.02 Modify | 0.00082612 | 0.00082612 | 0.00082612 | 0.0 | 0.06 Other | | 0.1553 | | | 11.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48641 ave 48641 max 48641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48641 Ave neighs/atom = 419.319 Neighbor list builds = 56 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13861 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13861 -129.14726 -129.14726 -45.393886 37.58726 -50.307864 -123.46105 -129.14726 0 13900 -129.14795 -129.14795 1.7995872 5.0339959 -1.602415 1.9671807 -129.14795 0 14000 -129.14799 -129.14799 0.039931049 0.99872263 -0.70349454 -0.17543494 -129.14799 0 14100 -129.148 -129.148 0.047877111 0.049917757 0.070255108 0.023458467 -129.148 0 14200 -129.148 -129.148 0.045609564 -0.08119596 -0.083851315 0.30187597 -129.148 0 14300 -129.148 -129.148 -7.9258147e-05 0.00067448031 -0.0015600974 0.00064784265 -129.148 0 14400 -129.148 -129.148 7.4131656e-06 -1.3436787e-05 1.7013029e-05 1.8663255e-05 -129.148 0 14450 -129.148 -129.148 1.8531279e-05 9.701598e-06 -1.2408405e-05 5.8300645e-05 -129.148 0 Loop time of 1.20545 on 1 procs for 589 steps with 116 atoms 84.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.14725687 -129.147995522 -129.147995522 Force two-norm initial, final = 0.394684 1.81177e-07 Force max component initial, final = 0.345178 1.63004e-07 Final line search alpha, max atom move = 1 1.63004e-07 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88727 | 0.88727 | 0.88727 | 0.0 | 73.60 Neigh | 0.14497 | 0.14497 | 0.14497 | 0.0 | 12.03 Comm | 0.039426 | 0.039426 | 0.039426 | 0.0 | 3.27 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.01 Modify | 0.0007422 | 0.0007422 | 0.0007422 | 0.0 | 0.06 Other | | 0.1329 | | | 11.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48614 ave 48614 max 48614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48614 Ave neighs/atom = 419.086 Neighbor list builds = 90 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14450 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14450 -129.18244 -129.18244 -62.657451 48.699789 -71.093504 -165.57864 -129.18244 0 14500 -129.1837 -129.1837 2.3017918 -2.9284233 10.394631 -0.56083287 -129.1837 0 14600 -129.18379 -129.18379 -0.17191755 0.30078584 -0.54178745 -0.27475106 -129.18379 0 14700 -129.18379 -129.18379 0.02500147 -0.14079133 0.13179803 0.083997716 -129.18379 0 14800 -129.18379 -129.18379 0.00079564388 0.010772675 -0.027862143 0.0194764 -129.18379 0 14900 -129.18379 -129.18379 -0.00040236192 0.0037217147 0.00074200486 -0.0056708054 -129.18379 0 15000 -129.18379 -129.18379 0.0013873748 0.0011788493 0.0018115401 0.001171735 -129.18379 0 15100 -129.18379 -129.18379 -8.1154793e-06 3.0563692e-05 -0.00010416982 4.9259691e-05 -129.18379 0 15122 -129.18379 -129.18379 -1.4270791e-05 -3.0340126e-05 -1.6308532e-05 3.8362839e-06 -129.18379 0 Loop time of 1.16958 on 1 procs for 672 steps with 116 atoms 86.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.182443101 -129.18379499 -129.18379499 Force two-norm initial, final = 0.531756 9.71756e-08 Force max component initial, final = 0.46287 8.47922e-08 Final line search alpha, max atom move = 1 8.47922e-08 Iterations, force evaluations = 672 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88572 | 0.88572 | 0.88572 | 0.0 | 75.73 Neigh | 0.13705 | 0.13705 | 0.13705 | 0.0 | 11.72 Comm | 0.048868 | 0.048868 | 0.048868 | 0.0 | 4.18 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.01 Modify | 0.00072336 | 0.00072336 | 0.00072336 | 0.0 | 0.06 Other | | 0.09707 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48582 ave 48582 max 48582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48582 Ave neighs/atom = 418.81 Neighbor list builds = 111 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15122 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15122 -129.2243 -129.2243 -73.285202 64.744139 -91.070044 -193.5297 -129.2243 0 15200 -129.22614 -129.22614 4.1792656 3.457517 -0.43141243 9.5116922 -129.22614 0 15300 -129.22619 -129.22619 0.25233414 0.089720407 0.64664699 0.020635025 -129.22619 0 15400 -129.22619 -129.22619 -0.075555848 -0.19652585 -0.069504345 0.03936265 -129.22619 0 15500 -129.22619 -129.22619 0.01800777 0.14628856 -0.69820189 0.60593663 -129.22619 0 15600 -129.22619 -129.22619 -0.040101893 -0.051970161 -0.050399711 -0.017935808 -129.22619 0 15700 -129.22619 -129.22619 -0.011229253 -0.0051456239 -0.019676418 -0.0088657167 -129.22619 0 15800 -129.22619 -129.22619 -0.003134808 -0.0038242243 -0.0026042901 -0.0029759097 -129.22619 0 15900 -129.22619 -129.22619 0.00018560098 4.3398871e-05 6.6395263e-05 0.0004470088 -129.22619 0 15928 -129.22619 -129.22619 3.0519316e-05 3.4582307e-05 3.065876e-05 2.6316881e-05 -129.22619 0 Loop time of 1.32231 on 1 procs for 806 steps with 116 atoms 91.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.224300505 -129.226188156 -129.226188156 Force two-norm initial, final = 0.636096 2.82649e-07 Force max component initial, final = 0.540906 9.6623e-08 Final line search alpha, max atom move = 1 9.6623e-08 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0715 | 1.0715 | 1.0715 | 0.0 | 81.03 Neigh | 0.081242 | 0.081242 | 0.081242 | 0.0 | 6.14 Comm | 0.045548 | 0.045548 | 0.045548 | 0.0 | 3.44 Output | 0.00019884 | 0.00019884 | 0.00019884 | 0.0 | 0.02 Modify | 0.00087118 | 0.00087118 | 0.00087118 | 0.0 | 0.07 Other | | 0.123 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48534 ave 48534 max 48534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48534 Ave neighs/atom = 418.397 Neighbor list builds = 84 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15928 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15928 -129.2684 -129.2684 -78.720621 80.468632 -109.48184 -207.14865 -129.2684 0 16000 -129.27043 -129.27043 -13.846274 -11.629668 -17.197527 -12.711627 -129.27043 0 16100 -129.27049 -129.27049 -0.13613305 -0.219795 -0.18637847 -0.0022256795 -129.27049 0 16200 -129.27049 -129.27049 0.14418135 0.10326758 0.40535922 -0.076082749 -129.27049 0 16300 -129.2705 -129.2705 -0.10225117 -0.27140724 -0.0535542 0.018207937 -129.2705 0 16400 -129.2705 -129.2705 -0.00053232078 -0.0026433501 0.0039222328 -0.0028758451 -129.2705 0 16500 -129.2705 -129.2705 -1.2055514e-05 -4.9864416e-06 -1.0018065e-05 -2.1162035e-05 -129.2705 0 16600 -129.2705 -129.2705 -6.2829605e-07 4.4388669e-07 -5.0395055e-07 -1.8248243e-06 -129.2705 0 16621 -129.2705 -129.2705 2.9002932e-07 -1.2809151e-06 7.559498e-07 1.3950532e-06 -129.2705 0 Loop time of 1.49032 on 1 procs for 693 steps with 116 atoms 76.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.268400303 -129.270495138 -129.270495138 Force two-norm initial, final = 0.703538 5.71437e-09 Force max component initial, final = 0.578846 3.89849e-09 Final line search alpha, max atom move = 1 3.89849e-09 Iterations, force evaluations = 693 1386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0982 | 1.0982 | 1.0982 | 0.0 | 73.69 Neigh | 0.20824 | 0.20824 | 0.20824 | 0.0 | 13.97 Comm | 0.044256 | 0.044256 | 0.044256 | 0.0 | 2.97 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.01 Modify | 0.00082707 | 0.00082707 | 0.00082707 | 0.0 | 0.06 Other | | 0.1386 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48614 ave 48614 max 48614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48614 Ave neighs/atom = 419.086 Neighbor list builds = 132 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16621 -129.30735 -129.30735 -66.268273 98.822582 -124.41619 -173.21121 -129.30735 0 16700 -129.30884 -129.30884 -5.0098539 -13.047707 9.9603283 -11.942183 -129.30884 0 16800 -129.30891 -129.30891 2.1155826 4.3232425 -0.45789905 2.4814043 -129.30891 0 16900 -129.30893 -129.30893 -0.31064309 1.7903419 -0.47312861 -2.2491426 -129.30893 0 17000 -129.30893 -129.30893 -0.63858372 -0.67150716 -0.81792336 -0.42632064 -129.30893 0 17100 -129.30893 -129.30893 -0.0057546275 -0.004568415 0.00082362019 -0.013519088 -129.30893 0 17200 -129.30893 -129.30893 0.0028857066 -0.0044382755 -0.0045198122 0.017615208 -129.30893 0 17300 -129.30893 -129.30893 -0.011825557 0.017438196 0.023594467 -0.076509335 -129.30893 0 17400 -129.30893 -129.30893 -0.0015168313 -0.0078198931 -0.0013479172 0.0046173166 -129.30893 0 17500 -129.30893 -129.30893 -7.5345323e-05 -6.7997135e-05 -7.0040956e-05 -8.799788e-05 -129.30893 0 17600 -129.30893 -129.30893 -2.7872156e-07 -5.8406744e-07 -5.5928315e-07 3.0718592e-07 -129.30893 0 17700 -129.30893 -129.30893 -2.5197721e-07 1.8655735e-07 -3.5099931e-07 -5.9148965e-07 -129.30893 0 17800 -129.30893 -129.30893 3.4982087e-08 5.3581232e-08 1.0267516e-08 4.1097512e-08 -129.30893 0 17889 -129.30893 -129.30893 -3.5423947e-09 -2.425518e-09 -5.0301698e-09 -3.1714962e-09 -129.30893 0 Loop time of 2.90196 on 1 procs for 1268 steps with 116 atoms 71.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.307347022 -129.308932574 -129.308932574 Force two-norm initial, final = 0.665682 1.80469e-11 Force max component initial, final = 0.483903 1.40528e-11 Final line search alpha, max atom move = 1 1.40528e-11 Iterations, force evaluations = 1268 2536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2227 | 2.2227 | 2.2227 | 0.0 | 76.59 Neigh | 0.2346 | 0.2346 | 0.2346 | 0.0 | 8.08 Comm | 0.13687 | 0.13687 | 0.13687 | 0.0 | 4.72 Output | 0.00028586 | 0.00028586 | 0.00028586 | 0.0 | 0.01 Modify | 0.0014422 | 0.0014422 | 0.0014422 | 0.0 | 0.05 Other | | 0.3061 | | | 10.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48606 ave 48606 max 48606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48606 Ave neighs/atom = 419.017 Neighbor list builds = 226 Dangerous builds = 145 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17889 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17889 -129.33023 -129.33023 -37.541227 118.79569 -131.98965 -99.429718 -129.33023 0 17900 -129.3307 -129.3307 10.863472 -56.212663 22.14707 66.656007 -129.3307 0 18000 -129.33082 -129.33082 -0.20168552 -0.115711 -0.15734069 -0.33200486 -129.33082 0 18100 -129.33082 -129.33082 -0.027046918 -0.047715059 0.071428244 -0.10485394 -129.33082 0 18200 -129.33082 -129.33082 -0.016173315 0.24396673 -0.14098472 -0.15150195 -129.33082 0 18300 -129.33082 -129.33082 0.00062630443 0.00029553175 -0.0020284598 0.0036118413 -129.33082 0 18400 -129.33082 -129.33082 -3.1244069e-05 0.00076107423 -0.0020859764 0.00123117 -129.33082 0 18500 -129.33082 -129.33082 -0.00083824468 -0.0014907539 -0.00087287989 -0.00015110026 -129.33082 0 18600 -129.33082 -129.33082 9.4367928e-07 1.0161892e-06 8.8402023e-07 9.3082843e-07 -129.33082 0 18642 -129.33082 -129.33082 -1.1178039e-08 7.4068819e-08 -1.020445e-07 -5.5584318e-09 -129.33082 0 Loop time of 1.31758 on 1 procs for 753 steps with 116 atoms 87.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -129.330229755 -129.3308181 -129.3308181 Force two-norm initial, final = 0.57196 2.82878e-09 Force max component initial, final = 0.368673 7.30873e-10 Final line search alpha, max atom move = 0.5 3.65437e-10 Iterations, force evaluations = 753 1506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0758 | 1.0758 | 1.0758 | 0.0 | 81.65 Neigh | 0.053925 | 0.053925 | 0.053925 | 0.0 | 4.09 Comm | 0.042328 | 0.042328 | 0.042328 | 0.0 | 3.21 Output | 0.00022817 | 0.00022817 | 0.00022817 | 0.0 | 0.02 Modify | 0.00085902 | 0.00085902 | 0.00085902 | 0.0 | 0.07 Other | | 0.1445 | | | 10.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48606 ave 48606 max 48606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48606 Ave neighs/atom = 419.017 Neighbor list builds = 52 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18642 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18642 -129.32457 -129.32457 10.94579 133.29587 -129.73157 29.273067 -129.32457 0 18700 -129.32471 -129.32471 0.36849604 0.55001521 0.32923544 0.22623747 -129.32471 0 18800 -129.32471 -129.32471 -0.025900134 -0.092736386 -0.094979805 0.11001579 -129.32471 0 18900 -129.32471 -129.32471 -0.005887254 -0.014065134 -0.015978829 0.012382201 -129.32471 0 19000 -129.32471 -129.32471 0.0068114601 0.0037847489 0.014891051 0.0017585801 -129.32471 0 19100 -129.32471 -129.32471 -3.1605709e-05 -3.1808887e-05 -4.0401041e-05 -2.2607198e-05 -129.32471 0 19200 -129.32471 -129.32471 -2.0752227e-07 -4.0552092e-07 -4.1369844e-08 -1.7567604e-07 -129.32471 0 19268 -129.32471 -129.32471 6.2381292e-09 2.5831579e-09 7.9684693e-09 8.1627603e-09 -129.32471 0 Loop time of 1.14508 on 1 procs for 626 steps with 116 atoms 85.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.32456677 -129.324707968 -129.324707968 Force two-norm initial, final = 0.526221 3.29894e-11 Force max component initial, final = 0.372283 2.27976e-11 Final line search alpha, max atom move = 1 2.27976e-11 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95886 | 0.95886 | 0.95886 | 0.0 | 83.74 Neigh | 0.033853 | 0.033853 | 0.033853 | 0.0 | 2.96 Comm | 0.035778 | 0.035778 | 0.035778 | 0.0 | 3.12 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.01 Modify | 0.00072122 | 0.00072122 | 0.00072122 | 0.0 | 0.06 Other | | 0.1157 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48603 ave 48603 max 48603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48603 Ave neighs/atom = 418.991 Neighbor list builds = 30 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19268 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19268 -129.28142 -129.28142 75.520485 138.22158 -115.50545 203.84532 -129.28142 0 19300 -129.28325 -129.28325 -28.752017 1.551547 -50.277622 -37.529975 -129.28325 0 19400 -129.28341 -129.28341 2.1810636 1.465092 0.49880449 4.5792943 -129.28341 0 19500 -129.28341 -129.28341 0.27563189 0.41118965 0.27858503 0.13712098 -129.28341 0 19600 -129.28341 -129.28341 0.17425967 0.63106335 -0.06859294 -0.039691407 -129.28341 0 19700 -129.28341 -129.28341 0.035670248 0.13749478 0.13181902 -0.16230306 -129.28341 0 19800 -129.28341 -129.28341 0.0039077497 0.0091338119 -0.0048491489 0.007438586 -129.28341 0 19900 -129.28341 -129.28341 0.00042785126 0.0012117916 0.00040211238 -0.00033035025 -129.28341 0 20000 -129.28341 -129.28341 4.4022131e-05 -0.00016599299 0.00018036245 0.00011769693 -129.28341 0 20100 -129.28341 -129.28341 6.6334476e-10 -7.1160016e-10 -2.2951211e-09 4.9967556e-09 -129.28341 0 20122 -129.28341 -129.28341 -5.1389557e-11 5.8013048e-10 5.1697033e-10 -1.2512695e-09 -129.28341 0 Loop time of 1.38711 on 1 procs for 854 steps with 116 atoms 94.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.281418491 -129.283413803 -129.283413803 Force two-norm initial, final = 0.770771 1.00626e-11 Force max component initial, final = 0.569337 3.49454e-12 Final line search alpha, max atom move = 1 3.49454e-12 Iterations, force evaluations = 854 1708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0963 | 1.0963 | 1.0963 | 0.0 | 79.03 Neigh | 0.1071 | 0.1071 | 0.1071 | 0.0 | 7.72 Comm | 0.049134 | 0.049134 | 0.049134 | 0.0 | 3.54 Output | 0.00020313 | 0.00020313 | 0.00020313 | 0.0 | 0.01 Modify | 0.001003 | 0.001003 | 0.001003 | 0.0 | 0.07 Other | | 0.1334 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48619 ave 48619 max 48619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48619 Ave neighs/atom = 419.129 Neighbor list builds = 90 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20122 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20122 -129.20201 -129.20201 142.84324 129.86506 -91.297694 389.96235 -129.20201 0 20200 -129.20851 -129.20851 14.014222 10.159981 37.032354 -5.1496686 -129.20851 0 20300 -129.20862 -129.20862 -1.5340098 -2.3823836 -0.056631368 -2.1630145 -129.20862 0 20400 -129.20863 -129.20863 -0.57421892 -1.2261415 -0.44014422 -0.056371038 -129.20863 0 20500 -129.20863 -129.20863 -0.10036252 0.022115436 -0.15228122 -0.17092177 -129.20863 0 20600 -129.20863 -129.20863 -0.0013098835 -0.0063331026 3.8529839e-05 0.0023649224 -129.20863 0 20700 -129.20863 -129.20863 -0.00061511209 -0.0025471909 0.0026634019 -0.0019615473 -129.20863 0 20725 -129.20863 -129.20863 0.0004621271 -0.00035848986 0.001771519 -2.6647826e-05 -129.20863 0 Loop time of 1.02309 on 1 procs for 603 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.202006086 -129.208626665 -129.208626665 Force two-norm initial, final = 1.20174 5.11635e-06 Force max component initial, final = 1.08937 4.95153e-06 Final line search alpha, max atom move = 1 4.95153e-06 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76437 | 0.76437 | 0.76437 | 0.0 | 74.71 Neigh | 0.11642 | 0.11642 | 0.11642 | 0.0 | 11.38 Comm | 0.039959 | 0.039959 | 0.039959 | 0.0 | 3.91 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.02 Modify | 0.00071907 | 0.00071907 | 0.00071907 | 0.0 | 0.07 Other | | 0.1015 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48603 ave 48603 max 48603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48603 Ave neighs/atom = 418.991 Neighbor list builds = 114 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20725 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20725 -129.09819 -129.09819 196.64577 105.49723 -64.919056 549.35912 -129.09819 0 20800 -129.10996 -129.10996 -0.94894654 -6.4633854 6.9551395 -3.3385937 -129.10996 0 20900 -129.11021 -129.11021 0.28853663 0.27674523 0.42836861 0.16049604 -129.11021 0 21000 -129.11022 -129.11022 -2.056239 -3.21314 -0.16506743 -2.7905095 -129.11022 0 21100 -129.11022 -129.11022 -0.14966399 -0.16605163 -0.006360921 -0.27657943 -129.11022 0 21200 -129.11022 -129.11022 -0.049303794 -0.01879654 -0.061453804 -0.067661037 -129.11022 0 21300 -129.11022 -129.11022 -0.014189536 -0.0052650423 -0.090894104 0.053590539 -129.11022 0 21400 -129.11022 -129.11022 0.0012465083 0.0078019954 0.0042144592 -0.0082769296 -129.11022 0 21500 -129.11022 -129.11022 0.00031309405 0.0013189893 0.00087521168 -0.0012549188 -129.11022 0 21518 -129.11022 -129.11022 3.4366284e-05 0.00039910958 5.9182225e-05 -0.00035519296 -129.11022 0 Loop time of 1.612 on 1 procs for 793 steps with 116 atoms 82.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.09818555 -129.110223436 -129.110223436 Force two-norm initial, final = 1.60986 1.55767e-06 Force max component initial, final = 1.53521 1.11594e-06 Final line search alpha, max atom move = 1 1.11594e-06 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1794 | 1.1794 | 1.1794 | 0.0 | 73.16 Neigh | 0.19243 | 0.19243 | 0.19243 | 0.0 | 11.94 Comm | 0.069 | 0.069 | 0.069 | 0.0 | 4.28 Output | 0.0001967 | 0.0001967 | 0.0001967 | 0.0 | 0.01 Modify | 0.00091815 | 0.00091815 | 0.00091815 | 0.0 | 0.06 Other | | 0.1701 | | | 10.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48523 ave 48523 max 48523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48523 Ave neighs/atom = 418.302 Neighbor list builds = 176 Dangerous builds = 113 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21518 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21518 -128.9853 -128.9853 220.92597 72.927811 -42.483822 632.33392 -128.9853 0 21600 -129.00051 -129.00051 17.72583 -3.6368644 23.426533 33.38782 -129.00051 0 21700 -129.00075 -129.00075 -0.69099179 -0.46930581 -0.21866222 -1.3850073 -129.00075 0 21800 -129.00076 -129.00076 -0.18362639 0.56666886 -0.42973494 -0.6878131 -129.00076 0 21900 -129.00076 -129.00076 -0.79861542 -1.5900536 -0.60269568 -0.203097 -129.00076 0 22000 -129.00076 -129.00076 0.067080464 -0.073346773 0.17556185 0.099026313 -129.00076 0 22100 -129.00076 -129.00076 0.085787357 -0.0054289245 0.092138595 0.1706524 -129.00076 0 22200 -129.00076 -129.00076 0.015037326 0.011740815 0.059286192 -0.025915028 -129.00076 0 22300 -129.00076 -129.00076 0.01906744 -0.005236583 0.028142749 0.034296154 -129.00076 0 22400 -129.00076 -129.00076 -3.545779e-05 -8.6142533e-05 -0.00043241845 0.00041218761 -129.00076 0 22500 -129.00076 -129.00076 -8.5775647e-06 -4.0037835e-06 -2.2378728e-05 6.498169e-07 -129.00076 0 22549 -129.00076 -129.00076 1.3487229e-05 7.1150092e-05 -2.2463563e-06 -2.8442048e-05 -129.00076 0 Loop time of 1.98879 on 1 procs for 1031 steps with 116 atoms 78.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.985302825 -129.000759141 -129.000759141 Force two-norm initial, final = 1.8256 2.1504e-07 Force max component initial, final = 1.768 1.99075e-07 Final line search alpha, max atom move = 1 1.99075e-07 Iterations, force evaluations = 1031 2062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4373 | 1.4373 | 1.4373 | 0.0 | 72.27 Neigh | 0.27931 | 0.27931 | 0.27931 | 0.0 | 14.04 Comm | 0.068942 | 0.068942 | 0.068942 | 0.0 | 3.47 Output | 0.00025082 | 0.00025082 | 0.00025082 | 0.0 | 0.01 Modify | 0.0010941 | 0.0010941 | 0.0010941 | 0.0 | 0.06 Other | | 0.2019 | | | 10.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48475 ave 48475 max 48475 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48475 Ave neighs/atom = 417.888 Neighbor list builds = 160 Dangerous builds = 107 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22549 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22549 -128.87457 -128.87457 227.96667 45.100737 -24.88683 663.68609 -128.87457 0 22600 -128.88992 -128.88992 -105.58823 -164.1835 -87.688388 -64.8928 -128.88992 0 22700 -128.8909 -128.8909 -0.75171123 5.2958856 2.0351169 -9.5861362 -128.8909 0 22800 -128.89092 -128.89092 -0.22226298 -0.39553702 -0.3651424 0.093890481 -128.89092 0 22900 -128.89092 -128.89092 -0.1772242 -0.33170082 -0.15761559 -0.042356182 -128.89092 0 23000 -128.89092 -128.89092 0.055525169 0.38563736 -0.066520234 -0.15254162 -128.89092 0 23100 -128.89092 -128.89092 0.10259132 0.12831157 -0.010184557 0.18964693 -128.89092 0 23200 -128.89092 -128.89092 0.039128493 0.088303246 -0.032400991 0.061483225 -128.89092 0 23300 -128.89092 -128.89092 -0.0063221225 -0.17109349 0.075212937 0.076914181 -128.89092 0 23400 -128.89092 -128.89092 -0.0064466233 -0.0017139741 -0.0029524395 -0.014673456 -128.89092 0 23500 -128.89092 -128.89092 -0.0043165421 -0.0033791316 -0.0034263835 -0.0061441112 -128.89092 0 23600 -128.89092 -128.89092 -2.6929582e-05 5.0307245e-05 -7.8051017e-05 -5.3044972e-05 -128.89092 0 23653 -128.89092 -128.89092 -1.0056663e-05 -3.5079466e-05 -8.3391609e-06 1.3248639e-05 -128.89092 0 Loop time of 2.31543 on 1 procs for 1104 steps with 116 atoms 73.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.874572009 -128.890918369 -128.890918369 Force two-norm initial, final = 1.90474 4.62398e-07 Force max component initial, final = 1.85678 1.2467e-07 Final line search alpha, max atom move = 1 1.2467e-07 Iterations, force evaluations = 1104 2208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8298 | 1.8298 | 1.8298 | 0.0 | 79.03 Neigh | 0.17882 | 0.17882 | 0.17882 | 0.0 | 7.72 Comm | 0.080715 | 0.080715 | 0.080715 | 0.0 | 3.49 Output | 0.00024629 | 0.00024629 | 0.00024629 | 0.0 | 0.01 Modify | 0.0012276 | 0.0012276 | 0.0012276 | 0.0 | 0.05 Other | | 0.2246 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48523 ave 48523 max 48523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48523 Ave neighs/atom = 418.302 Neighbor list builds = 159 Dangerous builds = 100 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23653 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23653 -128.77227 -128.77227 213.16815 13.023408 -14.004014 640.48505 -128.77227 0 23700 -128.78673 -128.78673 -2.0875477 -1.4664322 5.3759703 -10.172181 -128.78673 0 23800 -128.7873 -128.7873 -1.4159994 -2.4623137 -0.93055704 -0.85512747 -128.7873 0 23900 -128.78733 -128.78733 0.35787958 -0.027280158 0.35581303 0.74510586 -128.78733 0 24000 -128.78734 -128.78734 -0.09222226 -0.76015519 -0.34351251 0.82700092 -128.78734 0 24100 -128.78734 -128.78734 0.028080965 0.12806632 -0.084590052 0.040766623 -128.78734 0 24200 -128.78734 -128.78734 0.085334379 0.5090216 0.061710246 -0.31472871 -128.78734 0 24300 -128.78734 -128.78734 -0.22181726 -0.17748668 -0.24577609 -0.24218901 -128.78734 0 24400 -128.78734 -128.78734 -0.0010662141 -0.0070013971 -0.019656173 0.023458928 -128.78734 0 24500 -128.78734 -128.78734 -0.00076714535 -0.0037562594 -0.0032010471 0.0046558705 -128.78734 0 24600 -128.78734 -128.78734 -1.5961375e-05 -3.8891344e-06 -3.1613517e-05 -1.2381473e-05 -128.78734 0 24700 -128.78734 -128.78734 -1.2240952e-05 -1.1310811e-05 -4.5092735e-05 1.9680689e-05 -128.78734 0 24800 -128.78734 -128.78734 -5.1316798e-09 2.7474313e-07 -2.0704299e-07 -8.3095179e-08 -128.78734 0 24871 -128.78734 -128.78734 2.8385513e-09 4.046869e-09 6.4563125e-10 3.8231536e-09 -128.78734 0 Loop time of 2.37467 on 1 procs for 1218 steps with 116 atoms 92.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.772267553 -128.787337105 -128.787337105 Force two-norm initial, final = 1.83393 1.68593e-11 Force max component initial, final = 1.79302 1.13376e-11 Final line search alpha, max atom move = 1 1.13376e-11 Iterations, force evaluations = 1218 2436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8231 | 1.8231 | 1.8231 | 0.0 | 76.77 Neigh | 0.19059 | 0.19059 | 0.19059 | 0.0 | 8.03 Comm | 0.094151 | 0.094151 | 0.094151 | 0.0 | 3.96 Output | 0.00030828 | 0.00030828 | 0.00030828 | 0.0 | 0.01 Modify | 0.0016418 | 0.0016418 | 0.0016418 | 0.0 | 0.07 Other | | 0.2649 | | | 11.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48459 ave 48459 max 48459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48459 Ave neighs/atom = 417.75 Neighbor list builds = 160 Dangerous builds = 107 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24871 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24871 -128.6808 -128.6808 195.37892 -2.3662933 -6.9437654 595.44682 -128.6808 0 24900 -128.69248 -128.69248 11.398225 21.964207 12.331664 -0.10119602 -128.69248 0 25000 -128.69366 -128.69366 2.3517073 2.5780592 1.871139 2.6059238 -128.69366 0 25100 -128.69368 -128.69368 0.45253594 2.5859446 2.6754039 -3.9037407 -128.69368 0 25200 -128.69368 -128.69368 -0.084845999 -0.22133265 0.26891287 -0.30211821 -128.69368 0 25300 -128.69368 -128.69368 -0.026609428 -0.03892692 -0.0036787461 -0.037222618 -128.69368 0 25400 -128.69368 -128.69368 0.0042532912 -0.03629151 0.012672019 0.036379364 -128.69368 0 25500 -128.69368 -128.69368 0.0093762574 0.025986485 -0.015221285 0.017363572 -128.69368 0 25600 -128.69368 -128.69368 0.026420973 0.044832348 0.011175779 0.023254791 -128.69368 0 25700 -128.69368 -128.69368 7.1401924e-05 0.00011179441 6.5638157e-05 3.6773202e-05 -128.69368 0 25800 -128.69368 -128.69368 1.4814231e-05 1.8668785e-05 2.1461794e-05 4.3121151e-06 -128.69368 0 25871 -128.69368 -128.69368 -2.743616e-07 -1.3031763e-07 2.8477071e-07 -9.7753789e-07 -128.69368 0 Loop time of 1.99085 on 1 procs for 1000 steps with 116 atoms 88.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.680797477 -128.693680865 -128.693680865 Force two-norm initial, final = 1.70404 2.96673e-09 Force max component initial, final = 1.66798 2.73823e-09 Final line search alpha, max atom move = 1 2.73823e-09 Iterations, force evaluations = 1000 2000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5608 | 1.5608 | 1.5608 | 0.0 | 78.40 Neigh | 0.16977 | 0.16977 | 0.16977 | 0.0 | 8.53 Comm | 0.067656 | 0.067656 | 0.067656 | 0.0 | 3.40 Output | 0.00026155 | 0.00026155 | 0.00026155 | 0.0 | 0.01 Modify | 0.0012929 | 0.0012929 | 0.0012929 | 0.0 | 0.06 Other | | 0.1911 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48459 ave 48459 max 48459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48459 Ave neighs/atom = 417.75 Neighbor list builds = 150 Dangerous builds = 104 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25871 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25871 -128.60118 -128.60118 173.86928 -12.88034 -2.8303308 537.31851 -128.60118 0 25900 -128.61053 -128.61053 7.1029468 8.7943392 7.0036524 5.5108488 -128.61053 0 26000 -128.61148 -128.61148 -15.224723 -21.003279 -2.0305949 -22.640295 -128.61148 0 26100 -128.61154 -128.61154 0.21695423 0.58951299 -0.40253332 0.46388302 -128.61154 0 26200 -128.61154 -128.61154 -0.17810114 -1.2432468 0.44333577 0.26560765 -128.61154 0 26300 -128.61154 -128.61154 0.019822912 -0.0082672673 0.019342298 0.048393706 -128.61154 0 26400 -128.61154 -128.61154 0.0050284915 -0.028277185 0.03214786 0.011214799 -128.61154 0 26500 -128.61154 -128.61154 0.013431577 -0.031557845 0.099390117 -0.02753754 -128.61154 0 26600 -128.61154 -128.61154 -0.0049777519 0.056938075 0.077133238 -0.14900457 -128.61154 0 26700 -128.61154 -128.61154 0.00093917609 0.001258137 -0.0030301856 0.0045895769 -128.61154 0 26800 -128.61154 -128.61154 0.0013768501 0.0015704342 0.0013402 0.0012199162 -128.61154 0 26900 -128.61154 -128.61154 0.00021540243 0.00030434599 -7.9210492e-05 0.0004210718 -128.61154 0 27000 -128.61154 -128.61154 3.0470127e-08 -7.3165565e-07 6.3533914e-07 1.8772689e-07 -128.61154 0 27038 -128.61154 -128.61154 6.123108e-09 3.5940532e-09 3.0233161e-09 1.1751955e-08 -128.61154 0 Loop time of 2.40429 on 1 procs for 1167 steps with 116 atoms 78.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.601184556 -128.611540469 -128.611540469 Force two-norm initial, final = 1.53749 5.31241e-11 Force max component initial, final = 1.50607 3.29395e-11 Final line search alpha, max atom move = 1 3.29395e-11 Iterations, force evaluations = 1167 2334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8343 | 1.8343 | 1.8343 | 0.0 | 76.29 Neigh | 0.20071 | 0.20071 | 0.20071 | 0.0 | 8.35 Comm | 0.096551 | 0.096551 | 0.096551 | 0.0 | 4.02 Output | 0.00032187 | 0.00032187 | 0.00032187 | 0.0 | 0.01 Modify | 0.0014195 | 0.0014195 | 0.0014195 | 0.0 | 0.06 Other | | 0.271 | | | 11.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48391 ave 48391 max 48391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48391 Ave neighs/atom = 417.164 Neighbor list builds = 128 Dangerous builds = 86 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27038 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27038 -128.53332 -128.53332 148.94125 -18.255217 -0.53879841 465.61776 -128.53332 0 27100 -128.54078 -128.54078 -52.795339 -49.950088 -72.886461 -35.549468 -128.54078 0 27200 -128.54118 -128.54118 1.1295162 4.0516537 2.7524382 -3.4155433 -128.54118 0 27300 -128.54118 -128.54118 0.54949654 0.34882122 -0.19668721 1.4963556 -128.54118 0 27400 -128.54118 -128.54118 -1.7566338 -0.12120048 -3.0246197 -2.1240814 -128.54118 0 27500 -128.54118 -128.54118 0.038101892 0.27489144 -0.25424284 0.09365708 -128.54118 0 27600 -128.54118 -128.54118 -0.17405691 -0.1737613 -0.3395368 -0.008872615 -128.54118 0 27700 -128.54118 -128.54118 0.06199608 0.35014801 -0.18015758 0.015997812 -128.54118 0 27800 -128.54118 -128.54118 0.048627959 0.045324976 0.19023654 -0.089677633 -128.54118 0 27900 -128.54118 -128.54118 0.022981039 0.010583615 0.01355732 0.044802182 -128.54118 0 28000 -128.54118 -128.54118 0.00030166646 -0.0041010514 0.0042120193 0.00079403153 -128.54118 0 28100 -128.54118 -128.54118 0.0026375047 0.0026787586 0.0026904989 0.0025432567 -128.54118 0 28200 -128.54118 -128.54118 2.0190532e-06 5.8402649e-06 -2.5067898e-06 2.7236846e-06 -128.54118 0 28299 -128.54118 -128.54118 -3.0056039e-07 -7.8965223e-08 3.1871381e-07 -1.1414297e-06 -128.54118 0 Loop time of 2.18402 on 1 procs for 1261 steps with 116 atoms 83.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.533322256 -128.541184888 -128.541184888 Force two-norm initial, final = 1.33311 3.71146e-09 Force max component initial, final = 1.30583 3.20114e-09 Final line search alpha, max atom move = 1 3.20114e-09 Iterations, force evaluations = 1261 2521 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7142 | 1.7142 | 1.7142 | 0.0 | 78.49 Neigh | 0.19417 | 0.19417 | 0.19417 | 0.0 | 8.89 Comm | 0.069252 | 0.069252 | 0.069252 | 0.0 | 3.17 Output | 0.00029278 | 0.00029278 | 0.00029278 | 0.0 | 0.01 Modify | 0.0013583 | 0.0013583 | 0.0013583 | 0.0 | 0.06 Other | | 0.2047 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48279 ave 48279 max 48279 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48279 Ave neighs/atom = 416.198 Neighbor list builds = 152 Dangerous builds = 104 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28299 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28299 -128.47651 -128.47651 123.76183 -22.336031 0.64927798 392.97223 -128.47651 0 28300 -128.47681 -128.47681 -75.2469 -94.292185 -85.784068 -45.664449 -128.47681 0 28400 -128.4821 -128.4821 -0.1406096 -1.2318613 -0.6331276 1.4431602 -128.4821 0 28500 -128.48218 -128.48218 0.69665023 -1.4679408 4.2401819 -0.68229041 -128.48218 0 28600 -128.48218 -128.48218 -0.060082336 -0.094424742 -0.047292611 -0.038529655 -128.48218 0 28700 -128.48218 -128.48218 0.061246678 0.061073035 0.085853611 0.036813388 -128.48218 0 28738 -128.48218 -128.48218 -0.00091837948 -0.0014618799 -0.0023457708 0.0010525122 -128.48218 0 Loop time of 0.982964 on 1 procs for 439 steps with 116 atoms 71.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.476508938 -128.482184757 -128.482184757 Force two-norm initial, final = 1.12619 1.45043e-05 Force max component initial, final = 1.10265 6.58457e-06 Final line search alpha, max atom move = 1 6.58457e-06 Iterations, force evaluations = 439 878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68185 | 0.68185 | 0.68185 | 0.0 | 69.37 Neigh | 0.18733 | 0.18733 | 0.18733 | 0.0 | 19.06 Comm | 0.028765 | 0.028765 | 0.028765 | 0.0 | 2.93 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.01 Modify | 0.00046802 | 0.00046802 | 0.00046802 | 0.0 | 0.05 Other | | 0.08445 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48263 ave 48263 max 48263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48263 Ave neighs/atom = 416.06 Neighbor list builds = 144 Dangerous builds = 97 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28738 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28738 -128.43009 -128.43009 99.29666 -24.917496 0.8284498 321.97903 -128.43009 0 28800 -128.43384 -128.43384 8.7827687 12.529036 -7.0466406 20.865911 -128.43384 0 28900 -128.43395 -128.43395 1.0871455 1.9758279 -2.946203 4.2318117 -128.43395 0 29000 -128.43396 -128.43396 0.097048928 1.6924977 -0.81084238 -0.59050849 -128.43396 0 29100 -128.43396 -128.43396 0.06472412 0.029688404 -0.010023982 0.17450794 -128.43396 0 29200 -128.43396 -128.43396 -0.018861955 -0.041965456 -0.012649332 -0.0019710784 -128.43396 0 29300 -128.43396 -128.43396 -0.012289241 -0.016104001 0.0079068789 -0.028670602 -128.43396 0 29400 -128.43396 -128.43396 -0.0027817243 -0.00456991 -0.007505208 0.0037299451 -128.43396 0 29405 -128.43396 -128.43396 0.0005645163 0.002941844 -0.00038832322 -0.00085997191 -128.43396 0 Loop time of 1.64355 on 1 procs for 667 steps with 116 atoms 65.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.430091247 -128.433961611 -128.433961611 Force two-norm initial, final = 0.924065 1.51825e-05 Force max component initial, final = 0.903837 8.26143e-06 Final line search alpha, max atom move = 1 8.26143e-06 Iterations, force evaluations = 667 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1074 | 1.1074 | 1.1074 | 0.0 | 67.38 Neigh | 0.2638 | 0.2638 | 0.2638 | 0.0 | 16.05 Comm | 0.098955 | 0.098955 | 0.098955 | 0.0 | 6.02 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.01 Modify | 0.00075603 | 0.00075603 | 0.00075603 | 0.0 | 0.05 Other | | 0.1725 | | | 10.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48199 ave 48199 max 48199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48199 Ave neighs/atom = 415.509 Neighbor list builds = 148 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 29405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29405 -128.39356 -128.39356 76.772825 -23.065933 -0.59176368 253.97617 -128.39356 0 29500 -128.39599 -128.39599 1.3367735 0.83514342 1.3875321 1.787645 -128.39599 0 29600 -128.396 -128.396 0.0094859826 -0.013679394 -0.01804921 0.060186551 -128.396 0 29700 -128.396 -128.396 -0.016169256 -0.024498017 -0.038158597 0.014148844 -128.396 0 29800 -128.396 -128.396 -9.5069222e-06 0.0013061379 -0.00075563546 -0.00057902316 -128.396 0 29900 -128.396 -128.396 -2.2299635e-05 -2.0622432e-05 -2.5261879e-05 -2.1014594e-05 -128.396 0 29963 -128.396 -128.396 -1.8941691e-05 2.2355221e-06 -5.4555141e-05 -4.5054554e-06 -128.396 0 Loop time of 0.846671 on 1 procs for 558 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.393559441 -128.395998593 -128.395998593 Force two-norm initial, final = 0.729732 1.54084e-07 Force max component initial, final = 0.713204 1.53239e-07 Final line search alpha, max atom move = 1 1.53239e-07 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65002 | 0.65002 | 0.65002 | 0.0 | 76.77 Neigh | 0.081207 | 0.081207 | 0.081207 | 0.0 | 9.59 Comm | 0.032287 | 0.032287 | 0.032287 | 0.0 | 3.81 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.02 Modify | 0.00058293 | 0.00058293 | 0.00058293 | 0.0 | 0.07 Other | | 0.08244 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48199 ave 48199 max 48199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48199 Ave neighs/atom = 415.509 Neighbor list builds = 80 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 29963 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29963 -128.36628 -128.36628 59.287731 -14.503482 2.1433393 190.22334 -128.36628 0 30000 -128.36758 -128.36758 2.2909276 2.3163004 2.393883 2.1625994 -128.36758 0 30100 -128.36767 -128.36767 1.2711926 1.0549415 2.4624211 0.29621502 -128.36767 0 30200 -128.36767 -128.36767 -0.12474123 -0.25977895 -0.029971277 -0.084473481 -128.36767 0 30300 -128.36767 -128.36767 -0.17625173 -0.22132082 -0.033166955 -0.27426741 -128.36767 0 30400 -128.36767 -128.36767 -0.036242532 -0.086863536 -0.07642481 0.05456075 -128.36767 0 30424 -128.36767 -128.36767 -7.7744026e-05 -0.0022129185 -3.2808914e-05 0.0020124953 -128.36767 0 Loop time of 0.694932 on 1 procs for 461 steps with 116 atoms 97.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.366284017 -128.367666882 -128.367666882 Force two-norm initial, final = 0.545904 1.83019e-05 Force max component initial, final = 0.534329 6.21749e-06 Final line search alpha, max atom move = 1 6.21749e-06 Iterations, force evaluations = 461 922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5278 | 0.5278 | 0.5278 | 0.0 | 75.95 Neigh | 0.07596 | 0.07596 | 0.07596 | 0.0 | 10.93 Comm | 0.02742 | 0.02742 | 0.02742 | 0.0 | 3.95 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.02 Modify | 0.0005312 | 0.0005312 | 0.0005312 | 0.0 | 0.08 Other | | 0.0631 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48199 ave 48199 max 48199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48199 Ave neighs/atom = 415.509 Neighbor list builds = 78 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 30424 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30424 -128.34798 -128.34798 37.221993 -12.931824 0.4800477 124.11775 -128.34798 0 30500 -128.34858 -128.34858 2.6910729 8.8740974 0.0083575493 -0.80923616 -128.34858 0 30600 -128.34859 -128.34859 -0.15492907 -0.10518 -0.27452111 -0.085086111 -128.34859 0 30700 -128.34859 -128.34859 0.055502105 0.12300586 0.012267569 0.031232882 -128.34859 0 30800 -128.3486 -128.3486 -0.034433189 -0.19838241 0.10966396 -0.014581116 -128.3486 0 30900 -128.3486 -128.3486 -0.010337077 -0.017548722 -0.0083712522 -0.0050912578 -128.3486 0 31000 -128.3486 -128.3486 -0.010300908 0.0025104781 -0.0078436593 -0.025569543 -128.3486 0 31087 -128.3486 -128.3486 0.0027347845 0.0026644911 0.0029057983 0.002634064 -128.3486 0 Loop time of 1.31066 on 1 procs for 663 steps with 116 atoms 75.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.347976677 -128.348595022 -128.348595022 Force two-norm initial, final = 0.357353 1.90202e-05 Force max component initial, final = 0.34872 8.16517e-06 Final line search alpha, max atom move = 1 8.16517e-06 Iterations, force evaluations = 663 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0546 | 1.0546 | 1.0546 | 0.0 | 80.46 Neigh | 0.076349 | 0.076349 | 0.076349 | 0.0 | 5.83 Comm | 0.050438 | 0.050438 | 0.050438 | 0.0 | 3.85 Output | 0.00013447 | 0.00013447 | 0.00013447 | 0.0 | 0.01 Modify | 0.00076127 | 0.00076127 | 0.00076127 | 0.0 | 0.06 Other | | 0.1284 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48263 ave 48263 max 48263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48263 Ave neighs/atom = 416.06 Neighbor list builds = 82 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 31087 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31087 -128.33831 -128.33831 20.548015 -6.0069744 0.50617647 67.144844 -128.33831 0 31100 -128.33845 -128.33845 -1.3279107 -2.0650317 -0.19984503 -1.7188555 -128.33845 0 31200 -128.33849 -128.33849 0.045176302 -0.58311907 -1.2271958 1.9458437 -128.33849 0 31300 -128.33849 -128.33849 -0.047958437 -0.067507782 -0.018217529 -0.058149999 -128.33849 0 31400 -128.33849 -128.33849 -0.0011477481 -0.001080928 -0.0010041806 -0.0013581358 -128.33849 0 31477 -128.33849 -128.33849 0.00051067339 0.00043059796 0.00048953734 0.00061188489 -128.33849 0 Loop time of 0.581771 on 1 procs for 390 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.338310725 -128.338488831 -128.338488831 Force two-norm initial, final = 0.1929 2.83112e-06 Force max component initial, final = 0.188677 1.7194e-06 Final line search alpha, max atom move = 1 1.7194e-06 Iterations, force evaluations = 390 780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45376 | 0.45376 | 0.45376 | 0.0 | 78.00 Neigh | 0.047762 | 0.047762 | 0.047762 | 0.0 | 8.21 Comm | 0.021758 | 0.021758 | 0.021758 | 0.0 | 3.74 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.02 Modify | 0.00044417 | 0.00044417 | 0.00044417 | 0.0 | 0.08 Other | | 0.05795 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48263 ave 48263 max 48263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48263 Ave neighs/atom = 416.06 Neighbor list builds = 46 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 31477 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31477 -128.33713 -128.33713 4.2092129 2.4174732 0.26897683 9.9411886 -128.33713 0 31500 -128.33713 -128.33713 0.12858122 -0.29546963 0.51674174 0.16447154 -128.33713 0 31600 -128.33713 -128.33713 0.080760533 -0.045231558 0.078812018 0.20870114 -128.33713 0 31700 -128.33713 -128.33713 0.086469306 0.12051527 0.13362171 0.0052709366 -128.33713 0 31800 -128.33713 -128.33713 0.14222118 0.14525745 0.15552609 0.12588001 -128.33713 0 31900 -128.33713 -128.33713 0.0011261561 -0.01769239 0.002590387 0.018480471 -128.33713 0 32000 -128.33713 -128.33713 0.0037970356 0.0047819132 -0.0013535882 0.0079627819 -128.33713 0 32100 -128.33713 -128.33713 -0.00036795954 -0.00025379673 -0.00036476493 -0.00048531696 -128.33713 0 32200 -128.33713 -128.33713 -5.3533005e-05 -0.00016488563 4.561762e-05 -4.1331008e-05 -128.33713 0 32300 -128.33713 -128.33713 1.0979631e-07 1.1942372e-07 1.1439801e-07 9.5567219e-08 -128.33713 0 32391 -128.33713 -128.33713 -4.2040007e-09 1.8407651e-09 -1.2937725e-08 -1.5150419e-09 -128.33713 0 Loop time of 1.29307 on 1 procs for 914 steps with 116 atoms 93.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.337125332 -128.337128951 -128.337128951 Force two-norm initial, final = 0.0291857 3.775e-11 Force max component initial, final = 0.0279371 3.63586e-11 Final line search alpha, max atom move = 1 3.63586e-11 Iterations, force evaluations = 914 1828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1139 | 1.1139 | 1.1139 | 0.0 | 86.15 Neigh | 0.004956 | 0.004956 | 0.004956 | 0.0 | 0.38 Comm | 0.043227 | 0.043227 | 0.043227 | 0.0 | 3.34 Output | 0.00022292 | 0.00022292 | 0.00022292 | 0.0 | 0.02 Modify | 0.00098968 | 0.00098968 | 0.00098968 | 0.0 | 0.08 Other | | 0.1298 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48263 ave 48263 max 48263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48263 Ave neighs/atom = 416.06 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 32391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32391 -128.34439 -128.34439 -17.579109 2.396539 -5.2699974 -49.863868 -128.34439 0 32400 -128.34445 -128.34445 -7.9588142 -5.1100273 -5.7207291 -13.045686 -128.34445 0 32500 -128.34448 -128.34448 -0.046694066 -0.23578221 -0.026216908 0.12191692 -128.34448 0 32600 -128.34448 -128.34448 0.00076540053 0.0014249161 0.0011360608 -0.00026477535 -128.34448 0 32671 -128.34448 -128.34448 -0.0012501229 0.0013107412 -0.0079461234 0.0028850136 -128.34448 0 Loop time of 0.493726 on 1 procs for 280 steps with 116 atoms 83.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.344385844 -128.34448395 -128.34448395 Force two-norm initial, final = 0.143475 2.44898e-05 Force max component initial, final = 0.140131 2.23296e-05 Final line search alpha, max atom move = 1 2.23296e-05 Iterations, force evaluations = 280 560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39086 | 0.39086 | 0.39086 | 0.0 | 79.16 Neigh | 0.034703 | 0.034703 | 0.034703 | 0.0 | 7.03 Comm | 0.02721 | 0.02721 | 0.02721 | 0.0 | 5.51 Output | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.01 Modify | 0.00030351 | 0.00030351 | 0.00030351 | 0.0 | 0.06 Other | | 0.04059 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48231 ave 48231 max 48231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48231 Ave neighs/atom = 415.784 Neighbor list builds = 36 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 32671 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32671 -128.36026 -128.36026 -29.805135 10.110024 0.34673969 -99.872167 -128.36026 0 32700 -128.36065 -128.36065 4.4843231 8.6849964 3.2095174 1.5584555 -128.36065 0 32800 -128.36069 -128.36069 -0.44123861 -0.83072579 -3.9590138 3.4660238 -128.36069 0 32900 -128.36069 -128.36069 -0.047446514 -0.057770052 -0.057119797 -0.027449694 -128.36069 0 33000 -128.36069 -128.36069 0.019692046 0.0030867407 0.034872029 0.021117367 -128.36069 0 33100 -128.36069 -128.36069 0.0013026044 0.0014421323 0.0010065829 0.0014590979 -128.36069 0 33132 -128.36069 -128.36069 0.0033426249 -0.00058639122 0.0048028862 0.0058113799 -128.36069 0 Loop time of 0.737734 on 1 procs for 461 steps with 116 atoms 92.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.360259641 -128.360693662 -128.360693662 Force two-norm initial, final = 0.287536 2.13323e-05 Force max component initial, final = 0.280649 1.63304e-05 Final line search alpha, max atom move = 1 1.63304e-05 Iterations, force evaluations = 461 922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56727 | 0.56727 | 0.56727 | 0.0 | 76.89 Neigh | 0.079319 | 0.079319 | 0.079319 | 0.0 | 10.75 Comm | 0.026479 | 0.026479 | 0.026479 | 0.0 | 3.59 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.02 Modify | 0.00049233 | 0.00049233 | 0.00049233 | 0.0 | 0.07 Other | | 0.06405 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48231 ave 48231 max 48231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48231 Ave neighs/atom = 415.784 Neighbor list builds = 86 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 33132 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33132 -128.38505 -128.38505 -49.375808 11.656258 -1.9703147 -157.81337 -128.38505 0 33200 -128.38609 -128.38609 0.62404761 1.2285399 0.65791004 -0.014307147 -128.38609 0 33300 -128.38611 -128.38611 0.38582607 0.64487197 2.1259664 -1.6133601 -128.38611 0 33400 -128.38611 -128.38611 0.21294953 -0.20727715 0.32470552 0.52142022 -128.38611 0 33500 -128.38611 -128.38611 -0.10093522 -0.19915407 -0.041857869 -0.061793705 -128.38611 0 33600 -128.38611 -128.38611 -0.0047341001 0.0051652244 -0.0075891726 -0.011778352 -128.38611 0 33700 -128.38611 -128.38611 -0.0047362632 -0.024791253 0.0014021425 0.0091803205 -128.38611 0 33800 -128.38611 -128.38611 -0.00032732703 -0.0057722545 0.012029361 -0.0072390877 -128.38611 0 33900 -128.38611 -128.38611 1.2944994e-05 0.00010877702 -0.00011368185 4.373981e-05 -128.38611 0 33987 -128.38611 -128.38611 -5.9444074e-08 1.806138e-07 -1.344387e-07 -2.2450733e-07 -128.38611 0 Loop time of 1.09427 on 1 procs for 855 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.38505367 -128.386113466 -128.386113466 Force two-norm initial, final = 0.452843 9.18203e-10 Force max component initial, final = 0.443414 6.30801e-10 Final line search alpha, max atom move = 1 6.30801e-10 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88102 | 0.88102 | 0.88102 | 0.0 | 80.51 Neigh | 0.069765 | 0.069765 | 0.069765 | 0.0 | 6.38 Comm | 0.039951 | 0.039951 | 0.039951 | 0.0 | 3.65 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.02 Modify | 0.00084591 | 0.00084591 | 0.00084591 | 0.0 | 0.08 Other | | 0.1025 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48215 ave 48215 max 48215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48215 Ave neighs/atom = 415.647 Neighbor list builds = 86 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 33987 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33987 -128.41907 -128.41907 -64.825267 16.440981 0.35323456 -211.27002 -128.41907 0 34000 -128.42047 -128.42047 -6.2380903 -14.578328 -3.2506975 -0.8852454 -128.42047 0 34100 -128.42098 -128.42098 -2.1412661 -3.9820308 -5.9072182 3.4654508 -128.42098 0 34200 -128.421 -128.421 -5.1872478 -4.6458228 -7.816101 -3.0998197 -128.421 0 34300 -128.42101 -128.42101 -0.00016172704 -0.029205828 0.036276281 -0.007555634 -128.42101 0 34400 -128.42101 -128.42101 0.01364259 0.028164544 -0.020198971 0.032962198 -128.42101 0 34411 -128.42101 -128.42101 -0.0023379331 0.0059746099 -0.024369186 0.011380776 -128.42101 0 Loop time of 0.640473 on 1 procs for 424 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.419067909 -128.421007238 -128.421007238 Force two-norm initial, final = 0.606352 9.45174e-05 Force max component initial, final = 0.593492 6.84403e-05 Final line search alpha, max atom move = 1 6.84403e-05 Iterations, force evaluations = 424 848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43195 | 0.43195 | 0.43195 | 0.0 | 67.44 Neigh | 0.13093 | 0.13093 | 0.13093 | 0.0 | 20.44 Comm | 0.026215 | 0.026215 | 0.026215 | 0.0 | 4.09 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.01 Modify | 0.00038385 | 0.00038385 | 0.00038385 | 0.0 | 0.06 Other | | 0.0509 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48167 ave 48167 max 48167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48167 Ave neighs/atom = 415.233 Neighbor list builds = 160 Dangerous builds = 106 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 34411 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34411 -128.46279 -128.46279 -82.64889 17.83168 -1.2204323 -264.55792 -128.46279 0 34500 -128.46588 -128.46588 -2.7572255 0.0022676282 -5.0860238 -3.1879203 -128.46588 0 34600 -128.4659 -128.4659 0.41135049 -0.65951646 -0.29563907 2.189207 -128.4659 0 34700 -128.4659 -128.4659 -0.22368823 -0.026403802 0.26972008 -0.91438098 -128.4659 0 34800 -128.4659 -128.4659 0.066564308 0.0043438992 0.027472607 0.16787642 -128.4659 0 34900 -128.4659 -128.4659 0.0032649309 0.0075704245 -0.001937838 0.0041622061 -128.4659 0 35000 -128.4659 -128.4659 0.0006249055 0.00023185963 -5.2200856e-05 0.0016950577 -128.4659 0 35071 -128.4659 -128.4659 -0.0010052174 0.00075035694 -0.0011902399 -0.0025757692 -128.4659 0 Loop time of 0.878844 on 1 procs for 660 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.462794984 -128.465903351 -128.465903351 Force two-norm initial, final = 0.758728 8.33509e-06 Force max component initial, final = 0.742986 7.23376e-06 Final line search alpha, max atom move = 1 7.23376e-06 Iterations, force evaluations = 660 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66731 | 0.66731 | 0.66731 | 0.0 | 75.93 Neigh | 0.099726 | 0.099726 | 0.099726 | 0.0 | 11.35 Comm | 0.033116 | 0.033116 | 0.033116 | 0.0 | 3.77 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.01 Modify | 0.00060153 | 0.00060153 | 0.00060153 | 0.0 | 0.07 Other | | 0.07797 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48167 ave 48167 max 48167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48167 Ave neighs/atom = 415.233 Neighbor list builds = 122 Dangerous builds = 90 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 35071 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35071 -128.51687 -128.51687 -98.448319 20.294205 0.34731688 -315.98648 -128.51687 0 35100 -128.52097 -128.52097 -12.413281 -3.9929438 -9.3646295 -23.882269 -128.52097 0 35200 -128.52139 -128.52139 3.7204067 2.5315312 7.1403462 1.4893426 -128.52139 0 35300 -128.52142 -128.52142 -1.5284627 -0.16576511 -2.7104247 -1.7091982 -128.52142 0 35400 -128.52142 -128.52142 0.25230168 0.4295751 -0.32785789 0.65518784 -128.52142 0 35500 -128.52142 -128.52142 -0.019395431 -0.063426287 0.043393674 -0.03815368 -128.52142 0 35600 -128.52142 -128.52142 0.0014206252 0.0023298499 -0.00055283204 0.0024848579 -128.52142 0 35700 -128.52142 -128.52142 6.5205658e-07 1.6185592e-06 4.1823141e-07 -8.0620873e-08 -128.52142 0 35800 -128.52142 -128.52142 -1.2371152e-08 -2.8248242e-08 -3.6121425e-08 2.725621e-08 -128.52142 0 35887 -128.52142 -128.52142 -3.1941471e-09 -4.135706e-09 -2.3553941e-09 -3.0913413e-09 -128.52142 0 Loop time of 1.18068 on 1 procs for 816 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.516869088 -128.52141614 -128.52141614 Force two-norm initial, final = 0.906076 2.14494e-11 Force max component initial, final = 0.887115 1.16055e-11 Final line search alpha, max atom move = 1 1.16055e-11 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88383 | 0.88383 | 0.88383 | 0.0 | 74.86 Neigh | 0.14299 | 0.14299 | 0.14299 | 0.0 | 12.11 Comm | 0.045296 | 0.045296 | 0.045296 | 0.0 | 3.84 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.02 Modify | 0.00081372 | 0.00081372 | 0.00081372 | 0.0 | 0.07 Other | | 0.1076 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48263 ave 48263 max 48263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48263 Ave neighs/atom = 416.06 Neighbor list builds = 174 Dangerous builds = 119 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 35887 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35887 -128.58184 -128.58184 -117.28628 16.493972 -0.31259419 -368.04023 -128.58184 0 35900 -128.5869 -128.5869 -23.366108 -32.111716 -28.050645 -9.9359632 -128.5869 0 36000 -128.58809 -128.58809 4.4877159 1.7283173 7.4364674 4.298363 -128.58809 0 36100 -128.58814 -128.58814 -0.16374924 -0.12846823 0.95587723 -1.3186567 -128.58814 0 36200 -128.58814 -128.58814 -0.092650083 -0.41986749 0.59209418 -0.45017694 -128.58814 0 36300 -128.58814 -128.58814 -0.06470262 -0.072654809 -0.022859099 -0.098593953 -128.58814 0 36400 -128.58814 -128.58814 -0.065113749 -0.022372151 -0.13030361 -0.042665482 -128.58814 0 36500 -128.58814 -128.58814 -0.0070786685 -0.0081073847 -0.01993394 0.0068053196 -128.58814 0 36600 -128.58814 -128.58814 -0.00040494373 0.00053907912 0.0011392909 -0.0028932012 -128.58814 0 36630 -128.58814 -128.58814 -5.4421735e-06 5.5072269e-05 0.00012974385 -0.00020114264 -128.58814 0 Loop time of 1.03385 on 1 procs for 743 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.581844843 -128.588140329 -128.588140329 Force two-norm initial, final = 1.05414 8.04225e-07 Force max component initial, final = 1.03283 5.64469e-07 Final line search alpha, max atom move = 1 5.64469e-07 Iterations, force evaluations = 743 1486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77215 | 0.77215 | 0.77215 | 0.0 | 74.69 Neigh | 0.12987 | 0.12987 | 0.12987 | 0.0 | 12.56 Comm | 0.039726 | 0.039726 | 0.039726 | 0.0 | 3.84 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.02 Modify | 0.00072479 | 0.00072479 | 0.00072479 | 0.0 | 0.07 Other | | 0.09121 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48311 ave 48311 max 48311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48311 Ave neighs/atom = 416.474 Neighbor list builds = 157 Dangerous builds = 102 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 36630 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36630 -128.6582 -128.6582 -135.16023 12.099717 -0.91815875 -416.66226 -128.6582 0 36700 -128.66611 -128.66611 -1.9050179 -7.2223271 0.3495229 1.1577505 -128.66611 0 36800 -128.66644 -128.66644 -1.8783939 0.11387539 -0.55376909 -5.1952881 -128.66644 0 36900 -128.66648 -128.66648 0.074065953 0.084796401 0.77652129 -0.63911983 -128.66648 0 37000 -128.66648 -128.66648 -0.34521963 -0.5652724 -0.24661571 -0.22377079 -128.66648 0 37093 -128.66648 -128.66648 0.0018539491 0.0054152804 0.00055864426 -0.00041207737 -128.66648 0 Loop time of 0.778847 on 1 procs for 463 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.658196596 -128.666479017 -128.666479017 Force two-norm initial, final = 1.19272 2.45492e-05 Force max component initial, final = 1.16872 1.51803e-05 Final line search alpha, max atom move = 1 1.51803e-05 Iterations, force evaluations = 463 926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5189 | 0.5189 | 0.5189 | 0.0 | 66.62 Neigh | 0.16158 | 0.16158 | 0.16158 | 0.0 | 20.75 Comm | 0.031973 | 0.031973 | 0.031973 | 0.0 | 4.11 Output | 8.2254e-05 | 8.2254e-05 | 8.2254e-05 | 0.0 | 0.01 Modify | 0.00049973 | 0.00049973 | 0.00049973 | 0.0 | 0.06 Other | | 0.06581 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48295 ave 48295 max 48295 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48295 Ave neighs/atom = 416.336 Neighbor list builds = 181 Dangerous builds = 119 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 37093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37093 -128.74609 -128.74609 -150.73456 4.422488 3.7473195 -460.37349 -128.74609 0 37100 -128.75293 -128.75293 -18.23572 -22.099381 -22.909057 -9.698723 -128.75293 0 37200 -128.75636 -128.75636 3.9503164 11.968871 -18.758558 18.640636 -128.75636 0 37300 -128.75643 -128.75643 0.19595633 0.31740985 0.11831722 0.1521419 -128.75643 0 37400 -128.75643 -128.75643 -0.0068862961 -0.009510914 -0.02923137 0.018083396 -128.75643 0 37500 -128.75643 -128.75643 0.003165 0.012483674 -0.009361507 0.006372833 -128.75643 0 37600 -128.75643 -128.75643 0.0006249642 0.0081331167 -0.0091752448 0.0029170207 -128.75643 0 37700 -128.75643 -128.75643 -1.0404209e-05 4.1944724e-05 -8.3475233e-05 1.031788e-05 -128.75643 0 37800 -128.75643 -128.75643 9.3947659e-07 6.2309761e-08 -5.6236375e-07 3.3184838e-06 -128.75643 0 37900 -128.75643 -128.75643 1.9575552e-09 1.3099697e-09 5.8463215e-09 -1.2836255e-09 -128.75643 0 37958 -128.75643 -128.75643 3.6892605e-09 2.8412332e-09 2.2295082e-09 5.9970401e-09 -128.75643 0 Loop time of 1.20796 on 1 procs for 865 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.746093228 -128.756430385 -128.756430385 Force two-norm initial, final = 1.3174 2.51641e-11 Force max component initial, final = 1.29063 1.68128e-11 Final line search alpha, max atom move = 1 1.68128e-11 Iterations, force evaluations = 865 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92617 | 0.92617 | 0.92617 | 0.0 | 76.67 Neigh | 0.12191 | 0.12191 | 0.12191 | 0.0 | 10.09 Comm | 0.046323 | 0.046323 | 0.046323 | 0.0 | 3.83 Output | 0.00019741 | 0.00019741 | 0.00019741 | 0.0 | 0.02 Modify | 0.00084019 | 0.00084019 | 0.00084019 | 0.0 | 0.07 Other | | 0.1125 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48295 ave 48295 max 48295 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48295 Ave neighs/atom = 416.336 Neighbor list builds = 138 Dangerous builds = 96 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 37958 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37958 -128.84466 -128.84466 -166.22336 -9.8090933 6.9321633 -495.79314 -128.84466 0 38000 -128.85609 -128.85609 7.3633383 16.604762 1.2826303 4.2026226 -128.85609 0 38100 -128.85691 -128.85691 -2.1126263 -9.8659677 -0.85377494 4.3818636 -128.85691 0 38200 -128.85693 -128.85693 0.86523924 0.61373881 0.74639943 1.2355795 -128.85693 0 38300 -128.85693 -128.85693 -0.25538414 -0.17209776 -0.18181805 -0.4122366 -128.85693 0 38400 -128.85694 -128.85694 -0.25726307 0.25020015 -0.75149864 -0.27049073 -128.85694 0 38500 -128.85694 -128.85694 0.03999205 0.004642246 0.034504572 0.080829333 -128.85694 0 38600 -128.85694 -128.85694 -0.026089381 -0.053623754 0.019401696 -0.044046084 -128.85694 0 38700 -128.85694 -128.85694 0.0049424563 0.0064630075 -0.00037193083 0.0087362921 -128.85694 0 38800 -128.85694 -128.85694 0.0011106182 0.0026505389 0.00032464133 0.00035667448 -128.85694 0 38852 -128.85694 -128.85694 -0.00097488433 -0.00032606867 -0.0014665442 -0.0011320401 -128.85694 0 Loop time of 1.24863 on 1 procs for 894 steps with 116 atoms 98.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.844664743 -128.856935683 -128.856935683 Force two-norm initial, final = 1.41902 5.27845e-06 Force max component initial, final = 1.3891 4.10659e-06 Final line search alpha, max atom move = 1 4.10659e-06 Iterations, force evaluations = 894 1788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96976 | 0.96976 | 0.96976 | 0.0 | 77.67 Neigh | 0.11132 | 0.11132 | 0.11132 | 0.0 | 8.92 Comm | 0.047122 | 0.047122 | 0.047122 | 0.0 | 3.77 Output | 0.00020814 | 0.00020814 | 0.00020814 | 0.0 | 0.02 Modify | 0.00089312 | 0.00089312 | 0.00089312 | 0.0 | 0.07 Other | | 0.1193 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48323 ave 48323 max 48323 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48323 Ave neighs/atom = 416.578 Neighbor list builds = 116 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 38852 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38852 -128.95154 -128.95154 -174.16291 -24.68944 15.802582 -513.60187 -128.95154 0 38900 -128.96396 -128.96396 -20.323107 -61.103523 -43.209664 43.343866 -128.96396 0 39000 -128.96502 -128.96502 -1.9169763 0.36093575 -3.1249878 -2.9868768 -128.96502 0 39100 -128.96505 -128.96505 0.26248256 0.88010235 0.076609949 -0.16926463 -128.96505 0 39200 -128.96505 -128.96505 0.70212627 0.92203894 -0.095125697 1.2794656 -128.96505 0 39300 -128.96506 -128.96506 -0.11237324 -0.025341631 0.047704846 -0.35948294 -128.96506 0 39400 -128.96506 -128.96506 -0.030164925 -0.04910627 -0.050103252 0.0087147472 -128.96506 0 39500 -128.96506 -128.96506 -0.030059579 0.07011879 -0.052470235 -0.10782729 -128.96506 0 39600 -128.96506 -128.96506 -1.9280522e-05 0.00021415009 0.00028610497 -0.00055809663 -128.96506 0 39622 -128.96506 -128.96506 0.00059736809 -0.0010508227 0.0019739337 0.00086899329 -128.96506 0 Loop time of 1.16059 on 1 procs for 770 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.951541049 -128.965055756 -128.965055756 Force two-norm initial, final = 1.47209 7.03606e-06 Force max component initial, final = 1.43809 5.52375e-06 Final line search alpha, max atom move = 1 5.52375e-06 Iterations, force evaluations = 770 1540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85846 | 0.85846 | 0.85846 | 0.0 | 73.97 Neigh | 0.14898 | 0.14898 | 0.14898 | 0.0 | 12.84 Comm | 0.045779 | 0.045779 | 0.045779 | 0.0 | 3.94 Output | 0.00020432 | 0.00020432 | 0.00020432 | 0.0 | 0.02 Modify | 0.00085998 | 0.00085998 | 0.00085998 | 0.0 | 0.07 Other | | 0.1063 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48387 ave 48387 max 48387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48387 Ave neighs/atom = 417.129 Neighbor list builds = 182 Dangerous builds = 123 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 39622 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39622 -129.06158 -129.06158 -175.32291 -46.908729 27.754664 -506.81465 -129.06158 0 39700 -129.07485 -129.07485 -6.9994809 -4.0316654 -9.4819855 -7.4847919 -129.07485 0 39800 -129.07507 -129.07507 3.0376835 0.39181847 5.3744803 3.3467518 -129.07507 0 39900 -129.0751 -129.0751 0.080748238 0.66105195 -0.18464654 -0.23416069 -129.0751 0 40000 -129.0751 -129.0751 0.28652318 0.57833217 0.30176596 -0.020528599 -129.0751 0 40100 -129.0751 -129.0751 -0.10027273 -0.035840924 -0.024714195 -0.24026308 -129.0751 0 40200 -129.0751 -129.0751 0.33039607 0.37166578 0.49902944 0.120493 -129.0751 0 40300 -129.0751 -129.0751 0.052049174 0.066025741 0.036920665 0.053201117 -129.0751 0 40400 -129.0751 -129.0751 0.0070410109 0.0026188179 5.1681643e-05 0.018452533 -129.0751 0 40500 -129.0751 -129.0751 -0.024303848 -0.017508595 -0.063486258 0.0080833093 -129.0751 0 40600 -129.0751 -129.0751 -0.0089618788 -0.005036332 -0.0032453864 -0.018603918 -129.0751 0 40700 -129.0751 -129.0751 -0.00072568062 -0.00022106819 8.1788751e-05 -0.0020377624 -129.0751 0 40800 -129.0751 -129.0751 8.9708847e-07 3.5169132e-05 -5.4736107e-05 2.225824e-05 -129.0751 0 40900 -129.0751 -129.0751 4.5267989e-09 9.4241295e-09 -2.3661774e-08 2.7818041e-08 -129.0751 0 40917 -129.0751 -129.0751 -1.8957677e-08 -2.9449407e-08 -1.8407648e-08 -9.0159776e-09 -129.0751 0 Loop time of 2.28712 on 1 procs for 1295 steps with 116 atoms 90.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.061578949 -129.075097952 -129.075097952 Force two-norm initial, final = 1.4586 1.1287e-10 Force max component initial, final = 1.41818 8.23458e-11 Final line search alpha, max atom move = 1 8.23458e-11 Iterations, force evaluations = 1295 2590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7953 | 1.7953 | 1.7953 | 0.0 | 78.50 Neigh | 0.17184 | 0.17184 | 0.17184 | 0.0 | 7.51 Comm | 0.096057 | 0.096057 | 0.096057 | 0.0 | 4.20 Output | 0.00043654 | 0.00043654 | 0.00043654 | 0.0 | 0.02 Modify | 0.0015125 | 0.0015125 | 0.0015125 | 0.0 | 0.07 Other | | 0.222 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48449 ave 48449 max 48449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48449 Ave neighs/atom = 417.664 Neighbor list builds = 166 Dangerous builds = 112 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 40917 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40917 -129.1663 -129.1663 -165.83823 -73.670792 42.357014 -466.20092 -129.1663 0 41000 -129.17748 -129.17748 7.6441816 2.0663165 5.3739903 15.492238 -129.17748 0 41100 -129.17773 -129.17773 0.96769669 2.7804013 1.0136606 -0.89097189 -129.17773 0 41200 -129.17774 -129.17774 -0.29922002 -0.61797733 -0.14818275 -0.13149998 -129.17774 0 41300 -129.17774 -129.17774 0.0066964498 0.05381581 -0.045893133 0.012166672 -129.17774 0 41400 -129.17774 -129.17774 0.012523646 0.011289825 0.016390512 0.0098906018 -129.17774 0 41500 -129.17774 -129.17774 0.023199651 0.024901017 0.017684555 0.02701338 -129.17774 0 41600 -129.17774 -129.17774 0.0010764517 0.0035921903 0.0049582452 -0.0053210803 -129.17774 0 41700 -129.17774 -129.17774 0.00051955744 0.00089247878 7.9717031e-05 0.00058647653 -129.17774 0 41800 -129.17774 -129.17774 3.4966626e-05 1.1398932e-05 0.00018396811 -9.0467168e-05 -129.17774 0 41900 -129.17774 -129.17774 5.3821588e-05 4.147175e-05 4.9321772e-05 7.0671242e-05 -129.17774 0 42000 -129.17774 -129.17774 7.3719596e-06 7.2773792e-06 7.469569e-06 7.3689307e-06 -129.17774 0 42100 -129.17774 -129.17774 1.5223767e-09 -6.9187288e-09 1.3399782e-08 -1.9139228e-09 -129.17774 0 42171 -129.17774 -129.17774 -3.6621704e-10 2.7340869e-10 -4.028696e-10 -9.6919021e-10 -129.17774 0 Loop time of 2.32402 on 1 procs for 1254 steps with 116 atoms 86.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.166302293 -129.177739474 -129.177739474 Force two-norm initial, final = 1.35528 3.87625e-12 Force max component initial, final = 1.30373 2.71067e-12 Final line search alpha, max atom move = 1 2.71067e-12 Iterations, force evaluations = 1254 2508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8195 | 1.8195 | 1.8195 | 0.0 | 78.29 Neigh | 0.19692 | 0.19692 | 0.19692 | 0.0 | 8.47 Comm | 0.080601 | 0.080601 | 0.080601 | 0.0 | 3.47 Output | 0.00030088 | 0.00030088 | 0.00030088 | 0.0 | 0.01 Modify | 0.0014696 | 0.0014696 | 0.0014696 | 0.0 | 0.06 Other | | 0.2252 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48497 ave 48497 max 48497 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48497 Ave neighs/atom = 418.078 Neighbor list builds = 183 Dangerous builds = 129 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 42171 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42171 -129.25338 -129.25338 -136.48422 -101.63837 67.492989 -375.30728 -129.25338 0 42200 -129.26017 -129.26017 -16.455866 15.892187 -39.361438 -25.898346 -129.26017 0 42300 -129.26074 -129.26074 -0.63907103 -1.3586303 0.93099637 -1.4895791 -129.26074 0 42400 -129.26076 -129.26076 -0.26605187 0.48177107 -0.18490837 -1.0950183 -129.26076 0 42500 -129.26076 -129.26076 -0.025408961 0.02576286 -0.041778802 -0.06021094 -129.26076 0 42600 -129.26076 -129.26076 0.027676665 0.091470728 0.012256579 -0.020697312 -129.26076 0 42700 -129.26076 -129.26076 -0.029796834 -0.012493793 -0.13161149 0.054714783 -129.26076 0 42800 -129.26076 -129.26076 -0.00038195871 0.0053527313 0.033790862 -0.04028947 -129.26076 0 42900 -129.26076 -129.26076 0.0014667845 -0.010145109 -0.0072867465 0.021832209 -129.26076 0 43000 -129.26076 -129.26076 0.0083877066 0.0069978668 0.0032199051 0.014945348 -129.26076 0 43100 -129.26076 -129.26076 0.0033436031 0.0027931912 0.003003385 0.0042342332 -129.26076 0 43200 -129.26076 -129.26076 -0.0007904223 0.0055037887 -0.0074915443 -0.0003835113 -129.26076 0 43300 -129.26076 -129.26076 2.5957682e-07 4.9825903e-07 3.7377863e-08 2.4309356e-07 -129.26076 0 43372 -129.26076 -129.26076 3.1358826e-08 9.8946203e-09 4.4609159e-08 3.9572699e-08 -129.26076 0 Loop time of 2.52219 on 1 procs for 1201 steps with 116 atoms 76.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.253376751 -129.260761541 -129.260761541 Force two-norm initial, final = 1.12713 1.69456e-10 Force max component initial, final = 1.04896 1.24608e-10 Final line search alpha, max atom move = 1 1.24608e-10 Iterations, force evaluations = 1201 2402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9221 | 1.9221 | 1.9221 | 0.0 | 76.21 Neigh | 0.24773 | 0.24773 | 0.24773 | 0.0 | 9.82 Comm | 0.073955 | 0.073955 | 0.073955 | 0.0 | 2.93 Output | 0.00030923 | 0.00030923 | 0.00030923 | 0.0 | 0.01 Modify | 0.0013912 | 0.0013912 | 0.0013912 | 0.0 | 0.06 Other | | 0.2767 | | | 10.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48553 ave 48553 max 48553 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48553 Ave neighs/atom = 418.56 Neighbor list builds = 152 Dangerous builds = 104 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 43372 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43372 -129.31002 -129.31002 -88.879583 -126.49188 96.477018 -236.62389 -129.31002 0 43400 -129.31263 -129.31263 -7.6610021 -16.197316 -0.205087 -6.580603 -129.31263 0 43500 -129.31296 -129.31296 1.2152232 1.0840563 0.94330155 1.6183118 -129.31296 0 43600 -129.31297 -129.31297 0.030095427 -0.083936655 0.29039271 -0.11616978 -129.31297 0 43700 -129.31297 -129.31297 -0.10298612 -0.031505369 0.011042755 -0.28849575 -129.31297 0 43800 -129.31297 -129.31297 0.043664172 -0.00487448 0.19043061 -0.054563612 -129.31297 0 43900 -129.31297 -129.31297 0.00081032315 0.0014874904 0.00094267897 8.0011854e-07 -129.31297 0 44000 -129.31297 -129.31297 -0.00088725003 -0.00044398535 -0.0010556171 -0.0011621477 -129.31297 0 44100 -129.31297 -129.31297 2.6614525e-05 5.486544e-05 -5.6188981e-07 2.5540026e-05 -129.31297 0 44200 -129.31297 -129.31297 1.7985854e-07 1.6684729e-07 2.1519399e-07 1.5753434e-07 -129.31297 0 44264 -129.31297 -129.31297 -3.4295215e-09 1.2020192e-08 -3.8519751e-08 1.6210994e-08 -129.31297 0 Loop time of 1.87231 on 1 procs for 892 steps with 116 atoms 77.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.31002133 -129.312972022 -129.312972022 Force two-norm initial, final = 0.810365 1.22205e-10 Force max component initial, final = 0.661071 1.07562e-10 Final line search alpha, max atom move = 1 1.07562e-10 Iterations, force evaluations = 892 1784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4816 | 1.4816 | 1.4816 | 0.0 | 79.13 Neigh | 0.1241 | 0.1241 | 0.1241 | 0.0 | 6.63 Comm | 0.072438 | 0.072438 | 0.072438 | 0.0 | 3.87 Output | 0.0047112 | 0.0047112 | 0.0047112 | 0.0 | 0.25 Modify | 0.001049 | 0.001049 | 0.001049 | 0.0 | 0.06 Other | | 0.1884 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48537 ave 48537 max 48537 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48537 Ave neighs/atom = 418.422 Neighbor list builds = 122 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 44264 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44264 -129.32915 -129.32915 -28.340589 -131.28891 122.27736 -76.010214 -129.32915 0 44300 -129.32951 -129.32951 7.3324436 4.1466212 -0.3393644 18.190074 -129.32951 0 44400 -129.32953 -129.32953 -0.62380705 -1.5041573 -1.6280274 1.2607635 -129.32953 0 44500 -129.32953 -129.32953 0.32856309 0.11328445 0.24990993 0.6224949 -129.32953 0 44600 -129.32953 -129.32953 -0.016421002 0.039903034 0.0057242936 -0.094890334 -129.32953 0 44700 -129.32953 -129.32953 -0.021693046 -0.030387901 -0.012187549 -0.022503687 -129.32953 0 44800 -129.32953 -129.32953 8.6823704e-06 -0.000243025 0.00013302614 0.00013604597 -129.32953 0 44900 -129.32953 -129.32953 1.7060751e-06 4.883667e-06 3.0405254e-06 -2.8059671e-06 -129.32953 0 45000 -129.32953 -129.32953 7.6829973e-08 -1.2457945e-07 -1.5763297e-07 5.1270235e-07 -129.32953 0 45042 -129.32953 -129.32953 -1.4121412e-09 4.9832727e-09 -2.145728e-09 -7.0739682e-09 -129.32953 0 Loop time of 1.40467 on 1 procs for 778 steps with 116 atoms 90.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.329148773 -129.329533068 -129.329533068 Force two-norm initial, final = 0.546366 4.37563e-11 Force max component initial, final = 0.366697 1.97585e-11 Final line search alpha, max atom move = 1 1.97585e-11 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1227 | 1.1227 | 1.1227 | 0.0 | 79.93 Neigh | 0.1014 | 0.1014 | 0.1014 | 0.0 | 7.22 Comm | 0.048135 | 0.048135 | 0.048135 | 0.0 | 3.43 Output | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.01 Modify | 0.00089622 | 0.00089622 | 0.00089622 | 0.0 | 0.06 Other | | 0.1313 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48537 ave 48537 max 48537 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48537 Ave neighs/atom = 418.422 Neighbor list builds = 92 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 45042 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45042 -129.32423 -129.32423 9.3097282 1.7473218 1.4160438 24.765819 -129.32423 0 45100 -129.32426 -129.32426 0.055068042 0.10247505 -0.26315749 0.32588657 -129.32426 0 45200 -129.32426 -129.32426 0.12622895 0.077955028 0.25124103 0.049490802 -129.32426 0 45300 -129.32426 -129.32426 0.0021190594 0.025225085 -0.017026161 -0.0018417464 -129.32426 0 45320 -129.32426 -129.32426 0.00076778058 0.0034856817 -8.0748816e-05 -0.0011015912 -129.32426 0 Loop time of 0.434528 on 1 procs for 278 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.324226771 -129.324256855 -129.324256855 Force two-norm initial, final = 0.0712244 1.19402e-05 Force max component initial, final = 0.069167 9.73523e-06 Final line search alpha, max atom move = 1 9.73523e-06 Iterations, force evaluations = 278 556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34838 | 0.34838 | 0.34838 | 0.0 | 80.17 Neigh | 0.024373 | 0.024373 | 0.024373 | 0.0 | 5.61 Comm | 0.016133 | 0.016133 | 0.016133 | 0.0 | 3.71 Output | 7.081e-05 | 7.081e-05 | 7.081e-05 | 0.0 | 0.02 Modify | 0.0003283 | 0.0003283 | 0.0003283 | 0.0 | 0.08 Other | | 0.04525 | | | 10.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48537 ave 48537 max 48537 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48537 Ave neighs/atom = 418.422 Neighbor list builds = 28 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 45320 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45320 -129.30826 -129.30826 28.070389 -126.06946 135.47607 74.804556 -129.30826 0 45400 -129.30862 -129.30862 -1.7303914 -0.81340785 -2.2730657 -2.1047007 -129.30862 0 45500 -129.30862 -129.30862 -0.030199846 -0.012932839 -0.028751972 -0.048914726 -129.30862 0 45600 -129.30862 -129.30862 0.052441434 0.10758193 0.042931103 0.006811269 -129.30862 0 45700 -129.30862 -129.30862 0.0004865009 0.0096919271 -0.0074500471 -0.00078237726 -129.30862 0 45800 -129.30862 -129.30862 -0.00015776455 0.000981322 -0.0011760631 -0.00027855256 -129.30862 0 45900 -129.30862 -129.30862 -3.8975404e-06 -2.2033127e-05 6.5558288e-06 3.7846768e-06 -129.30862 0 46000 -129.30862 -129.30862 -5.0908582e-09 6.9451855e-08 -7.4435173e-08 -1.0289257e-08 -129.30862 0 46034 -129.30862 -129.30862 5.5399812e-08 5.2741879e-08 6.2800478e-08 5.0657079e-08 -129.30862 0 Loop time of 1.42013 on 1 procs for 714 steps with 116 atoms 78.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.308260907 -129.308624154 -129.308624154 Force two-norm initial, final = 0.559518 2.71338e-10 Force max component initial, final = 0.378372 1.75365e-10 Final line search alpha, max atom move = 1 1.75365e-10 Iterations, force evaluations = 714 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1743 | 1.1743 | 1.1743 | 0.0 | 82.69 Neigh | 0.07157 | 0.07157 | 0.07157 | 0.0 | 5.04 Comm | 0.041233 | 0.041233 | 0.041233 | 0.0 | 2.90 Output | 0.00017071 | 0.00017071 | 0.00017071 | 0.0 | 0.01 Modify | 0.00081539 | 0.00081539 | 0.00081539 | 0.0 | 0.06 Other | | 0.132 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48537 ave 48537 max 48537 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48537 Ave neighs/atom = 418.422 Neighbor list builds = 50 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 46034 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46034 -129.27182 -129.27182 65.346579 -111.91591 136.00612 171.94953 -129.27182 0 46100 -129.27323 -129.27323 -2.4503166 -1.4278007 -2.7962642 -3.1268849 -129.27323 0 46200 -129.27327 -129.27327 -0.10690943 -0.056771716 -0.19218072 -0.071775861 -129.27327 0 46300 -129.27327 -129.27327 -0.17636429 -0.34629912 -0.0022447427 -0.180549 -129.27327 0 46400 -129.27327 -129.27327 0.36622665 0.79123478 -0.079964422 0.38740961 -129.27327 0 46500 -129.27327 -129.27327 -0.022177674 0.015093428 0.011377241 -0.093003689 -129.27327 0 46600 -129.27327 -129.27327 -0.0024051565 -6.7861731e-05 -0.002654813 -0.0044927947 -129.27327 0 46700 -129.27327 -129.27327 -0.0013289003 -0.0021551481 -0.0018323636 8.1086043e-07 -129.27327 0 46800 -129.27327 -129.27327 -2.640929e-07 -7.7562727e-07 -2.9772978e-06 2.9606464e-06 -129.27327 0 46900 -129.27327 -129.27327 2.6807762e-10 2.6269611e-10 -7.5002755e-10 1.2915643e-09 -129.27327 0 46939 -129.27327 -129.27327 -7.1867399e-10 -1.1919922e-09 -6.0897631e-10 -3.5505343e-10 -129.27327 0 Loop time of 1.74374 on 1 procs for 905 steps with 116 atoms 82.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.271824361 -129.27326818 -129.27326818 Force two-norm initial, final = 0.696154 8.45484e-12 Force max component initial, final = 0.480274 3.33076e-12 Final line search alpha, max atom move = 1 3.33076e-12 Iterations, force evaluations = 905 1810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.339 | 1.339 | 1.339 | 0.0 | 76.79 Neigh | 0.14207 | 0.14207 | 0.14207 | 0.0 | 8.15 Comm | 0.078325 | 0.078325 | 0.078325 | 0.0 | 4.49 Output | 0.00023103 | 0.00023103 | 0.00023103 | 0.0 | 0.01 Modify | 0.0010543 | 0.0010543 | 0.0010543 | 0.0 | 0.06 Other | | 0.1831 | | | 10.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48561 ave 48561 max 48561 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48561 Ave neighs/atom = 418.629 Neighbor list builds = 98 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 46939 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46939 -129.22741 -129.22741 86.273539 -88.955635 126.65831 221.11794 -129.22741 0 47000 -129.22954 -129.22954 1.3423537 2.5670426 0.46745541 0.99256322 -129.22954 0 47100 -129.22961 -129.22961 -0.62613098 -0.77044932 -0.75862929 -0.34931431 -129.22961 0 47200 -129.22961 -129.22961 -0.033155401 -0.078476827 0.041217062 -0.062206439 -129.22961 0 47300 -129.22961 -129.22961 0.13220934 0.14810767 0.048195248 0.20032509 -129.22961 0 47400 -129.22961 -129.22961 0.13758809 0.072761282 0.098633194 0.2413698 -129.22961 0 47500 -129.22961 -129.22961 0.049705895 0.030337087 0.033905215 0.084875384 -129.22961 0 47580 -129.22961 -129.22961 1.3296953e-06 0.00031851276 0.00022172262 -0.0005362463 -129.22961 0 Loop time of 1.21565 on 1 procs for 641 steps with 116 atoms 85.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.227413438 -129.229614928 -129.229614928 Force two-norm initial, final = 0.766364 4.13112e-06 Force max component initial, final = 0.617712 1.49798e-06 Final line search alpha, max atom move = 1 1.49798e-06 Iterations, force evaluations = 641 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95381 | 0.95381 | 0.95381 | 0.0 | 78.46 Neigh | 0.11009 | 0.11009 | 0.11009 | 0.0 | 9.06 Comm | 0.04827 | 0.04827 | 0.04827 | 0.0 | 3.97 Output | 0.00016451 | 0.00016451 | 0.00016451 | 0.0 | 0.01 Modify | 0.0010042 | 0.0010042 | 0.0010042 | 0.0 | 0.08 Other | | 0.1023 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48489 ave 48489 max 48489 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48489 Ave neighs/atom = 418.009 Neighbor list builds = 104 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 47580 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47580 -129.18404 -129.18404 87.392868 -72.737185 108.92609 225.9897 -129.18404 0 47600 -129.18589 -129.18589 -2.4642286 -5.5501008 -4.139738 2.2971529 -129.18589 0 47700 -129.18623 -129.18623 7.795405 3.379779 5.7413026 14.265133 -129.18623 0 47800 -129.18623 -129.18623 -0.31421158 -0.4463596 -0.1881232 -0.30815195 -129.18623 0 47900 -129.18623 -129.18623 0.28477908 0.31869458 0.18676322 0.34887942 -129.18623 0 48000 -129.18623 -129.18623 0.10570012 0.082989763 0.16888553 0.065225078 -129.18623 0 48020 -129.18623 -129.18623 0.001662377 0.002584982 0.00044092112 0.001961228 -129.18623 0 Loop time of 0.893491 on 1 procs for 440 steps with 116 atoms 86.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.184035071 -129.186232658 -129.186232658 Force two-norm initial, final = 0.742625 2.38272e-05 Force max component initial, final = 0.631468 7.22572e-06 Final line search alpha, max atom move = 1 7.22572e-06 Iterations, force evaluations = 440 880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6951 | 0.6951 | 0.6951 | 0.0 | 77.80 Neigh | 0.087989 | 0.087989 | 0.087989 | 0.0 | 9.85 Comm | 0.030732 | 0.030732 | 0.030732 | 0.0 | 3.44 Output | 0.00013471 | 0.00013471 | 0.00013471 | 0.0 | 0.02 Modify | 0.00052309 | 0.00052309 | 0.00052309 | 0.0 | 0.06 Other | | 0.07901 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48481 ave 48481 max 48481 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48481 Ave neighs/atom = 417.94 Neighbor list builds = 82 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 48020 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48020 -129.1468 -129.1468 71.716486 -57.349521 82.805599 189.69338 -129.1468 0 48100 -129.1484 -129.1484 -3.5415867 8.9829835 -4.1121768 -15.495567 -129.1484 0 48200 -129.14843 -129.14843 0.32254557 -0.15696011 0.9030089 0.22158791 -129.14843 0 48300 -129.14843 -129.14843 0.062611547 0.11904307 -0.075437793 0.14422936 -129.14843 0 48400 -129.14843 -129.14843 -0.021180707 -0.0061551337 -0.028195666 -0.029191322 -129.14843 0 48500 -129.14843 -129.14843 -0.0046244903 -0.0052865028 -0.0058993188 -0.0026876494 -129.14843 0 48600 -129.14843 -129.14843 9.300169e-05 0.001334947 -0.00057058974 -0.00048535215 -129.14843 0 48700 -129.14843 -129.14843 1.4577529e-06 -2.0966702e-06 7.6904768e-07 5.7008813e-06 -129.14843 0 48800 -129.14843 -129.14843 -8.6322344e-08 -1.1545538e-07 -6.6244199e-08 -7.7267451e-08 -129.14843 0 48854 -129.14843 -129.14843 -1.5413652e-08 -1.677373e-09 -2.2628788e-08 -2.1934795e-08 -129.14843 0 Loop time of 2.13993 on 1 procs for 834 steps with 116 atoms 58.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.146802801 -129.148429838 -129.148429838 Force two-norm initial, final = 0.611868 8.95458e-11 Force max component initial, final = 0.530172 6.32541e-11 Final line search alpha, max atom move = 1 6.32541e-11 Iterations, force evaluations = 834 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6532 | 1.6532 | 1.6532 | 0.0 | 77.26 Neigh | 0.19083 | 0.19083 | 0.19083 | 0.0 | 8.92 Comm | 0.05986 | 0.05986 | 0.05986 | 0.0 | 2.80 Output | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 0.01 Modify | 0.00093699 | 0.00093699 | 0.00093699 | 0.0 | 0.04 Other | | 0.2349 | | | 10.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48489 ave 48489 max 48489 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48489 Ave neighs/atom = 418.009 Neighbor list builds = 107 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 48854 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48854 -129.11839 -129.11839 56.926279 -39.567973 62.593546 147.75326 -129.11839 0 48900 -129.11932 -129.11932 3.9797028 6.361669 14.476225 -8.8987856 -129.11932 0 49000 -129.11936 -129.11936 1.8149069 0.63474072 1.6594568 3.1505231 -129.11936 0 49100 -129.11936 -129.11936 -0.016091276 0.025681614 -0.055779558 -0.018175885 -129.11936 0 49200 -129.11936 -129.11936 0.065832469 -0.014356796 0.08929087 0.12256333 -129.11936 0 49300 -129.11936 -129.11936 -0.011935212 0.00063554905 -0.019985168 -0.016456017 -129.11936 0 49395 -129.11936 -129.11936 0.021934807 0.028191303 -0.0038844151 0.041497533 -129.11936 0 Loop time of 1.2269 on 1 procs for 541 steps with 116 atoms 68.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.118390254 -129.119362978 -129.119362978 Force two-norm initial, final = 0.470838 0.000143777 Force max component initial, final = 0.413036 0.000116001 Final line search alpha, max atom move = 1 0.000116001 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9721 | 0.9721 | 0.9721 | 0.0 | 79.23 Neigh | 0.074571 | 0.074571 | 0.074571 | 0.0 | 6.08 Comm | 0.052322 | 0.052322 | 0.052322 | 0.0 | 4.26 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.01 Modify | 0.00062728 | 0.00062728 | 0.00062728 | 0.0 | 0.05 Other | | 0.1272 | | | 10.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48505 ave 48505 max 48505 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48505 Ave neighs/atom = 418.147 Neighbor list builds = 80 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 49395 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49395 -129.10044 -129.10044 35.813965 -23.12188 36.782052 93.781723 -129.10044 0 49400 -129.10064 -129.10064 -126.30242 -194.85841 -111.25911 -72.789745 -129.10064 0 49500 -129.10083 -129.10083 -0.55277972 -0.88107005 0.89164247 -1.6689116 -129.10083 0 49600 -129.10084 -129.10084 -0.087507077 0.073378788 -0.14762608 -0.18827394 -129.10084 0 49700 -129.10084 -129.10084 -0.065639597 -0.083255015 0.041435598 -0.15509937 -129.10084 0 49800 -129.10084 -129.10084 -0.047195492 -0.30595717 0.036897133 0.12747356 -129.10084 0 49900 -129.10084 -129.10084 -0.0032314887 -0.0014164274 0.00020397254 -0.0084820113 -129.10084 0 50000 -129.10084 -129.10084 0.00095554187 -0.0048513459 0.0029261729 0.0047917986 -129.10084 0 50100 -129.10084 -129.10084 2.5176998e-07 1.0596357e-06 -8.4022661e-07 5.3590081e-07 -129.10084 0 50200 -129.10084 -129.10084 4.4821083e-07 3.1348601e-07 5.6757341e-07 4.6357307e-07 -129.10084 0 50276 -129.10084 -129.10084 1.1299126e-08 -2.7901831e-08 9.3690289e-09 5.2430179e-08 -129.10084 0 Loop time of 1.46313 on 1 procs for 881 steps with 116 atoms 86.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.100439977 -129.10083775 -129.10083775 Force two-norm initial, final = 0.29467 1.69779e-10 Force max component initial, final = 0.262203 1.46587e-10 Final line search alpha, max atom move = 1 1.46587e-10 Iterations, force evaluations = 881 1762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2133 | 1.2133 | 1.2133 | 0.0 | 82.92 Neigh | 0.059386 | 0.059386 | 0.059386 | 0.0 | 4.06 Comm | 0.046664 | 0.046664 | 0.046664 | 0.0 | 3.19 Output | 0.00022888 | 0.00022888 | 0.00022888 | 0.0 | 0.02 Modify | 0.00098491 | 0.00098491 | 0.00098491 | 0.0 | 0.07 Other | | 0.1426 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48585 ave 48585 max 48585 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48585 Ave neighs/atom = 418.836 Neighbor list builds = 66 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 50276 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50276 -129.09353 -129.09353 13.01834 -10.7258 13.734034 36.046787 -129.09353 0 50300 -129.09359 -129.09359 0.3070625 -0.85856672 0.6919312 1.087823 -129.09359 0 50400 -129.09359 -129.09359 -0.013835272 0.2109193 -0.13933558 -0.11308953 -129.09359 0 50500 -129.09359 -129.09359 0.013441673 0.012103035 -0.015648416 0.0438704 -129.09359 0 50600 -129.09359 -129.09359 0.0071335731 0.0099679762 0.004312478 0.0071202651 -129.09359 0 50700 -129.09359 -129.09359 -1.6135877e-07 -3.3585273e-06 6.3816291e-07 2.2362881e-06 -129.09359 0 50707 -129.09359 -129.09359 -1.5080567e-08 9.3377727e-07 -1.1004421e-06 1.2142309e-07 -129.09359 0 Loop time of 0.794651 on 1 procs for 431 steps with 116 atoms 77.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -129.093533291 -129.093594707 -129.093594707 Force two-norm initial, final = 0.114218 1.59495e-08 Force max component initial, final = 0.100793 3.19897e-09 Final line search alpha, max atom move = 0.5 1.59948e-09 Iterations, force evaluations = 431 862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64359 | 0.64359 | 0.64359 | 0.0 | 80.99 Neigh | 0.029789 | 0.029789 | 0.029789 | 0.0 | 3.75 Comm | 0.022397 | 0.022397 | 0.022397 | 0.0 | 2.82 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.01 Modify | 0.00046277 | 0.00046277 | 0.00046277 | 0.0 | 0.06 Other | | 0.0983 | | | 12.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48569 ave 48569 max 48569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48569 Ave neighs/atom = 418.698 Neighbor list builds = 32 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 50707 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50707 -129.09788 -129.09788 -8.3637769 3.6879906 -8.0293908 -20.749931 -129.09788 0 50800 -129.0979 -129.0979 -0.020137705 -0.0080132552 -0.053025824 0.0006259631 -129.0979 0 50900 -129.0979 -129.0979 -0.031542824 -0.0043037181 -0.044037547 -0.046287207 -129.0979 0 51000 -129.0979 -129.0979 -0.051522463 0.027932676 -0.10665861 -0.075841451 -129.0979 0 51100 -129.0979 -129.0979 -0.00093771104 -0.018489785 0.013568302 0.0021083502 -129.0979 0 51200 -129.0979 -129.0979 0.0013688267 0.00088770507 0.0012134606 0.0020053146 -129.0979 0 51300 -129.0979 -129.0979 -2.049605e-05 -1.3199189e-05 -3.622048e-05 -1.2068479e-05 -129.0979 0 51400 -129.0979 -129.0979 -2.7983977e-08 1.2240371e-07 -1.8213364e-07 -2.4222004e-08 -129.0979 0 51500 -129.0979 -129.0979 7.893272e-09 1.3791183e-08 1.3675864e-08 -3.7872306e-09 -129.0979 0 51524 -129.0979 -129.0979 1.1611166e-09 -8.9610592e-10 3.2430363e-09 1.1364195e-09 -129.0979 0 Loop time of 1.3454 on 1 procs for 817 steps with 116 atoms 84.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.097884763 -129.097903931 -129.097903931 Force two-norm initial, final = 0.0642538 1.04503e-11 Force max component initial, final = 0.0580227 9.06826e-12 Final line search alpha, max atom move = 1 9.06826e-12 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1128 | 1.1128 | 1.1128 | 0.0 | 82.71 Neigh | 0.031868 | 0.031868 | 0.031868 | 0.0 | 2.37 Comm | 0.040995 | 0.040995 | 0.040995 | 0.0 | 3.05 Output | 0.00020385 | 0.00020385 | 0.00020385 | 0.0 | 0.02 Modify | 0.00089025 | 0.00089025 | 0.00089025 | 0.0 | 0.07 Other | | 0.1587 | | | 11.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48608 ave 48608 max 48608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48608 Ave neighs/atom = 419.034 Neighbor list builds = 30 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 51524 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51524 -129.11331 -129.11331 -29.29135 18.003125 -29.390459 -76.486716 -129.11331 0 51600 -129.11357 -129.11357 -0.15677709 0.86149537 -0.82782824 -0.5039984 -129.11357 0 51700 -129.11358 -129.11358 -1.5210909 -2.3752383 -2.1910842 0.0030496567 -129.11358 0 51800 -129.11358 -129.11358 -0.2303905 -0.3860918 -0.36928601 0.064206296 -129.11358 0 51900 -129.11358 -129.11358 -0.010768887 0.032165047 -0.06665644 0.0021847333 -129.11358 0 52000 -129.11358 -129.11358 0.00074866249 0.013142558 -0.021520566 0.010623996 -129.11358 0 52100 -129.11358 -129.11358 -0.018807396 -0.022050201 -0.013127913 -0.021244074 -129.11358 0 52200 -129.11358 -129.11358 -0.038834405 -0.060057664 -0.0072087211 -0.049236831 -129.11358 0 52300 -129.11358 -129.11358 -0.00024226706 0.0022871561 0.0023289926 -0.0053429499 -129.11358 0 52400 -129.11358 -129.11358 0.0012508709 0.0012649232 0.0015086473 0.00097904224 -129.11358 0 52500 -129.11358 -129.11358 -1.2963125e-05 -1.6952854e-06 -2.8971054e-05 -8.2230367e-06 -129.11358 0 52600 -129.11358 -129.11358 2.7818534e-08 5.9185996e-08 5.0128941e-08 -2.5859335e-08 -129.11358 0 52674 -129.11358 -129.11358 -1.9018654e-09 -6.4428108e-09 -2.6202435e-09 3.3574581e-09 -129.11358 0 Loop time of 3.10033 on 1 procs for 1150 steps with 116 atoms 54.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.113314376 -129.113583008 -129.113583008 Force two-norm initial, final = 0.239047 2.74469e-11 Force max component initial, final = 0.213873 1.80135e-11 Final line search alpha, max atom move = 1 1.80135e-11 Iterations, force evaluations = 1150 2300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5795 | 2.5795 | 2.5795 | 0.0 | 83.20 Neigh | 0.13162 | 0.13162 | 0.13162 | 0.0 | 4.25 Comm | 0.086354 | 0.086354 | 0.086354 | 0.0 | 2.79 Output | 0.00025392 | 0.00025392 | 0.00025392 | 0.0 | 0.01 Modify | 0.013547 | 0.013547 | 0.013547 | 0.0 | 0.44 Other | | 0.2891 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48656 ave 48656 max 48656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48656 Ave neighs/atom = 419.448 Neighbor list builds = 86 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 52674 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52674 -129.13937 -129.13937 -46.701041 36.080947 -50.221631 -125.96244 -129.13937 0 52700 -129.14004 -129.14004 2.0553354 0.13426774 1.4809223 4.550816 -129.14004 0 52800 -129.14012 -129.14012 3.0227939 2.9920022 2.9054056 3.1709739 -129.14012 0 52900 -129.14013 -129.14013 -0.16317904 0.033452276 -0.25455946 -0.26842995 -129.14013 0 53000 -129.14013 -129.14013 0.024538485 0.0079747043 0.048045618 0.017595133 -129.14013 0 53100 -129.14013 -129.14013 8.6901712e-05 0.0029171533 -0.0038328176 0.0011763695 -129.14013 0 53200 -129.14013 -129.14013 -0.0016288244 -0.00087554977 -0.002690601 -0.0013203225 -129.14013 0 53236 -129.14013 -129.14013 -0.00019753998 -0.0008623543 0.00060426529 -0.00033453093 -129.14013 0 Loop time of 1.1028 on 1 procs for 562 steps with 116 atoms 83.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.1393702 -129.140125081 -129.140125081 Force two-norm initial, final = 0.399782 3.26361e-06 Force max component initial, final = 0.352188 2.41065e-06 Final line search alpha, max atom move = 1 2.41065e-06 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84602 | 0.84602 | 0.84602 | 0.0 | 76.72 Neigh | 0.072529 | 0.072529 | 0.072529 | 0.0 | 6.58 Comm | 0.034879 | 0.034879 | 0.034879 | 0.0 | 3.16 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.01 Modify | 0.00063682 | 0.00063682 | 0.00063682 | 0.0 | 0.06 Other | | 0.1486 | | | 13.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48622 ave 48622 max 48622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48622 Ave neighs/atom = 419.155 Neighbor list builds = 68 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 53236 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53236 -129.17471 -129.17471 -62.902413 48.22924 -70.089245 -166.84723 -129.17471 0 53300 -129.17603 -129.17603 -18.296416 -14.396893 -19.756751 -20.735605 -129.17603 0 53400 -129.17608 -129.17608 0.14247633 -0.13190413 0.15584043 0.40349268 -129.17608 0 53500 -129.17608 -129.17608 -0.13905499 -0.23650311 -0.0016036617 -0.1790582 -129.17608 0 53600 -129.17608 -129.17608 0.022994367 -0.21660951 0.1562194 0.1293732 -129.17608 0 53700 -129.17608 -129.17608 0.00045732147 0.0045605254 -0.005490465 0.002301904 -129.17608 0 53784 -129.17608 -129.17608 -1.7926553e-06 -2.9007542e-06 3.0377597e-06 -5.5149712e-06 -129.17608 0 Loop time of 1.12919 on 1 procs for 548 steps with 116 atoms 80.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.174709064 -129.17607819 -129.17607819 Force two-norm initial, final = 0.533622 1.34102e-07 Force max component initial, final = 0.466435 2.79588e-08 Final line search alpha, max atom move = 1 2.79588e-08 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87089 | 0.87089 | 0.87089 | 0.0 | 77.12 Neigh | 0.13126 | 0.13126 | 0.13126 | 0.0 | 11.62 Comm | 0.036104 | 0.036104 | 0.036104 | 0.0 | 3.20 Output | 0.00011826 | 0.00011826 | 0.00011826 | 0.0 | 0.01 Modify | 0.00065708 | 0.00065708 | 0.00065708 | 0.0 | 0.06 Other | | 0.09016 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48590 ave 48590 max 48590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48590 Ave neighs/atom = 418.879 Neighbor list builds = 102 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 53784 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53784 -129.21679 -129.21679 -73.639695 64.016684 -89.732162 -195.20361 -129.21679 0 53800 -129.21836 -129.21836 1.4801851 7.9717194 -8.2328696 4.7017054 -129.21836 0 53900 -129.2187 -129.2187 2.3373246 3.9541415 -1.0298109 4.0876432 -129.2187 0 54000 -129.2187 -129.2187 0.07560917 0.14695049 0.12984713 -0.049970113 -129.2187 0 54100 -129.2187 -129.2187 0.16290067 0.37158483 0.39349068 -0.27637352 -129.2187 0 54200 -129.2187 -129.2187 0.0031943361 0.01996249 -0.0026615454 -0.0077179359 -129.2187 0 54300 -129.2187 -129.2187 -0.021358085 0.0029806805 -0.022689872 -0.044365063 -129.2187 0 54400 -129.2187 -129.2187 -0.0003322861 0.00066855865 -0.00043224722 -0.0012331697 -129.2187 0 54500 -129.2187 -129.2187 -2.7533193e-05 0.00058413273 0.00057273316 -0.0012394655 -129.2187 0 54600 -129.2187 -129.2187 -2.0177132e-09 2.6889391e-08 1.4157136e-08 -4.7099666e-08 -129.2187 0 54700 -129.2187 -129.2187 2.1191e-09 2.3660767e-09 1.2271937e-09 2.7640295e-09 -129.2187 0 54718 -129.2187 -129.2187 1.1118267e-09 1.0101718e-09 7.0289831e-10 1.62241e-09 -129.2187 0 Loop time of 1.89094 on 1 procs for 934 steps with 116 atoms 79.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.216785653 -129.218701061 -129.218701061 Force two-norm initial, final = 0.638221 1.10853e-11 Force max component initial, final = 0.545605 4.53494e-12 Final line search alpha, max atom move = 1 4.53494e-12 Iterations, force evaluations = 934 1868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4958 | 1.4958 | 1.4958 | 0.0 | 79.10 Neigh | 0.14646 | 0.14646 | 0.14646 | 0.0 | 7.75 Comm | 0.07279 | 0.07279 | 0.07279 | 0.0 | 3.85 Output | 0.00024652 | 0.00024652 | 0.00024652 | 0.0 | 0.01 Modify | 0.0010636 | 0.0010636 | 0.0010636 | 0.0 | 0.06 Other | | 0.1746 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48534 ave 48534 max 48534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48534 Ave neighs/atom = 418.397 Neighbor list builds = 101 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 54718 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54718 -129.26124 -129.26124 -79.292596 79.435569 -107.86119 -209.45217 -129.26124 0 54800 -129.26333 -129.26333 -3.3491417 -3.1121781 -3.2352794 -3.6999676 -129.26333 0 54900 -129.26338 -129.26338 0.28481517 0.17062509 0.68702621 -0.0032057851 -129.26338 0 55000 -129.26338 -129.26338 0.32709448 0.87856301 0.65271435 -0.5499939 -129.26338 0 55100 -129.26338 -129.26338 -0.17201828 -0.30441214 -0.22153682 0.009894113 -129.26338 0 55154 -129.26338 -129.26338 -0.0048794251 -0.00042449522 -0.013904496 -0.00030928431 -129.26338 0 Loop time of 0.812275 on 1 procs for 436 steps with 116 atoms 92.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.261240469 -129.263377634 -129.263377634 Force two-norm initial, final = 0.706244 4.53657e-05 Force max component initial, final = 0.585304 3.88511e-05 Final line search alpha, max atom move = 1 3.88511e-05 Iterations, force evaluations = 436 872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59418 | 0.59418 | 0.59418 | 0.0 | 73.15 Neigh | 0.10985 | 0.10985 | 0.10985 | 0.0 | 13.52 Comm | 0.032661 | 0.032661 | 0.032661 | 0.0 | 4.02 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.01 Modify | 0.00052261 | 0.00052261 | 0.00052261 | 0.0 | 0.06 Other | | 0.07496 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48598 ave 48598 max 48598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48598 Ave neighs/atom = 418.948 Neighbor list builds = 104 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 55154 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55154 -129.30078 -129.30078 -67.220215 97.430031 -122.61924 -176.47144 -129.30078 0 55200 -129.3023 -129.3023 0.020717365 -6.7397907 1.4339502 5.3679926 -129.3023 0 55300 -129.30242 -129.30242 -2.8292882 -4.1027923 -1.8616791 -2.5233933 -129.30242 0 55400 -129.30242 -129.30242 -0.012809715 -0.0034192368 -0.013580071 -0.021429837 -129.30242 0 55500 -129.30242 -129.30242 0.041564401 0.12213774 -0.03335748 0.035912941 -129.30242 0 55600 -129.30242 -129.30242 0.00028628334 0.00056764809 0.00039249817 -0.00010129625 -129.30242 0 55700 -129.30242 -129.30242 9.2473896e-06 2.5066185e-05 1.269178e-05 -1.0015796e-05 -129.30242 0 55800 -129.30242 -129.30242 1.3248575e-07 5.995822e-07 1.7705595e-07 -3.791809e-07 -129.30242 0 55900 -129.30242 -129.30242 6.9522432e-08 8.7888827e-08 -5.0015104e-08 1.7069357e-07 -129.30242 0 55954 -129.30242 -129.30242 -8.4572653e-09 -4.4300238e-08 4.5812335e-08 -2.6883894e-08 -129.30242 0 Loop time of 1.49843 on 1 procs for 800 steps with 116 atoms 86.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.300782876 -129.302422713 -129.302422713 Force two-norm initial, final = 0.668497 1.9467e-10 Force max component initial, final = 0.493028 1.27989e-10 Final line search alpha, max atom move = 1 1.27989e-10 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1143 | 1.1143 | 1.1143 | 0.0 | 74.36 Neigh | 0.17271 | 0.17271 | 0.17271 | 0.0 | 11.53 Comm | 0.052685 | 0.052685 | 0.052685 | 0.0 | 3.52 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.01 Modify | 0.00096107 | 0.00096107 | 0.00096107 | 0.0 | 0.06 Other | | 0.1576 | | | 10.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48606 ave 48606 max 48606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48606 Ave neighs/atom = 419.017 Neighbor list builds = 122 Dangerous builds = 81 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 55954 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55954 -129.32458 -129.32458 -39.007313 117.05843 -130.14654 -103.93383 -129.32458 0 56000 -129.32518 -129.32518 0.039509987 -0.41347017 3.6574892 -3.1254891 -129.32518 0 56100 -129.32521 -129.32521 1.0754461 1.9684355 1.0170061 0.24089674 -129.32521 0 56200 -129.32521 -129.32521 0.2061791 0.26322659 0.9626471 -0.60733639 -129.32521 0 56300 -129.32521 -129.32521 0.024875473 0.018662609 0.028702793 0.027261017 -129.32521 0 56400 -129.32521 -129.32521 0.0095229499 0.017762724 -0.002982102 0.013788228 -129.32521 0 56500 -129.32521 -129.32521 1.34107e-05 -1.8648627e-05 -4.3209605e-06 6.3201686e-05 -129.32521 0 56600 -129.32521 -129.32521 2.8861516e-05 -1.0101453e-05 5.7045466e-05 3.9640534e-05 -129.32521 0 56700 -129.32521 -129.32521 -1.1081934e-07 8.5275666e-07 -1.0475274e-06 -1.3768725e-07 -129.32521 0 56756 -129.32521 -129.32521 6.6423198e-11 -1.5085896e-09 9.9598155e-10 7.1187761e-10 -129.32521 0 Loop time of 1.41568 on 1 procs for 802 steps with 116 atoms 89.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.324582796 -129.325214316 -129.325214316 Force two-norm initial, final = 0.57245 6.20516e-12 Force max component initial, final = 0.363536 4.21231e-12 Final line search alpha, max atom move = 1 4.21231e-12 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1201 | 1.1201 | 1.1201 | 0.0 | 79.12 Neigh | 0.096165 | 0.096165 | 0.096165 | 0.0 | 6.79 Comm | 0.049047 | 0.049047 | 0.049047 | 0.0 | 3.46 Output | 0.00022388 | 0.00022388 | 0.00022388 | 0.0 | 0.02 Modify | 0.00095057 | 0.00095057 | 0.00095057 | 0.0 | 0.07 Other | | 0.1492 | | | 10.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48606 ave 48606 max 48606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48606 Ave neighs/atom = 419.017 Neighbor list builds = 96 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 56756 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56756 -129.32016 -129.32016 8.9197664 131.32529 -128.04496 23.478967 -129.32016 0 56800 -129.32028 -129.32028 -0.18844518 -0.29270418 -0.28982901 0.017197659 -129.32028 0 56900 -129.32028 -129.32028 0.14413681 0.066580074 0.13504576 0.2307846 -129.32028 0 57000 -129.32028 -129.32028 -0.05482075 -0.057624879 -0.2093276 0.10249023 -129.32028 0 57100 -129.32028 -129.32028 0.041002412 0.081963736 0.053645967 -0.012602468 -129.32028 0 57200 -129.32028 -129.32028 -2.528548e-05 -0.00021406302 0.0019026498 -0.0017644432 -129.32028 0 57300 -129.32028 -129.32028 2.339107e-05 2.1550396e-05 0.00023528775 -0.00018666494 -129.32028 0 57400 -129.32028 -129.32028 5.6419825e-08 1.117252e-07 2.0401447e-07 -1.4648019e-07 -129.32028 0 57500 -129.32028 -129.32028 -4.5081079e-09 4.0585134e-10 2.7717196e-08 -4.1647371e-08 -129.32028 0 57600 -129.32028 -129.32028 7.3456568e-09 -6.560152e-09 3.2545882e-08 -3.9487601e-09 -129.32028 0 57660 -129.32028 -129.32028 2.8161937e-09 1.7350657e-09 5.9060555e-09 8.0745986e-10 -129.32028 0 Loop time of 2.06813 on 1 procs for 904 steps with 116 atoms 67.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.320161181 -129.320284985 -129.320284985 Force two-norm initial, final = 0.516677 2.15485e-11 Force max component initial, final = 0.366789 1.65004e-11 Final line search alpha, max atom move = 1 1.65004e-11 Iterations, force evaluations = 904 1808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7048 | 1.7048 | 1.7048 | 0.0 | 82.43 Neigh | 0.034181 | 0.034181 | 0.034181 | 0.0 | 1.65 Comm | 0.066885 | 0.066885 | 0.066885 | 0.0 | 3.23 Output | 0.00024772 | 0.00024772 | 0.00024772 | 0.0 | 0.01 Modify | 0.0011067 | 0.0011067 | 0.0011067 | 0.0 | 0.05 Other | | 0.2609 | | | 12.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48603 ave 48603 max 48603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48603 Ave neighs/atom = 418.991 Neighbor list builds = 26 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 57660 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57660 -129.27841 -129.27841 73.500257 136.98049 -113.7853 197.30558 -129.27841 0 57700 -129.28019 -129.28019 1.5560078 8.0861497 -2.9230086 -0.49511757 -129.28019 0 57800 -129.28028 -129.28028 -1.5614039 -2.1691396 -1.8935917 -0.62148039 -129.28028 0 57900 -129.28029 -129.28029 -0.026046045 0.026143869 -0.019991043 -0.084290959 -129.28029 0 58000 -129.28029 -129.28029 0.048117528 0.071420915 0.025787192 0.047144477 -129.28029 0 58100 -129.28029 -129.28029 -0.014667991 -0.01332105 -0.04063204 0.0099491156 -129.28029 0 58200 -129.28029 -129.28029 -0.0054637487 -0.0030114606 -0.0077966417 -0.0055831437 -129.28029 0 58300 -129.28029 -129.28029 -0.000699286 -0.002514124 -0.0016211752 0.0020374412 -129.28029 0 58400 -129.28029 -129.28029 0.004412675 0.006074136 0.0023930874 0.0047708017 -129.28029 0 58500 -129.28029 -129.28029 7.3783355e-07 -9.726226e-07 -6.3887069e-07 3.8249939e-06 -129.28029 0 58591 -129.28029 -129.28029 5.8520149e-10 9.5243115e-13 -8.9583776e-11 1.8442358e-09 -129.28029 0 Loop time of 1.97555 on 1 procs for 931 steps with 116 atoms 74.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.278413242 -129.280286499 -129.280286499 Force two-norm initial, final = 0.752874 8.99724e-12 Force max component initial, final = 0.551083 5.1507e-12 Final line search alpha, max atom move = 1 5.1507e-12 Iterations, force evaluations = 931 1862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5202 | 1.5202 | 1.5202 | 0.0 | 76.95 Neigh | 0.21398 | 0.21398 | 0.21398 | 0.0 | 10.83 Comm | 0.067398 | 0.067398 | 0.067398 | 0.0 | 3.41 Output | 0.00023317 | 0.00023317 | 0.00023317 | 0.0 | 0.01 Modify | 0.0010521 | 0.0010521 | 0.0010521 | 0.0 | 0.05 Other | | 0.1727 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48611 ave 48611 max 48611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48611 Ave neighs/atom = 419.06 Neighbor list builds = 92 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 58591 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58591 -129.20027 -129.20027 140.10358 127.43631 -90.593016 383.46744 -129.20027 0 58600 -129.20468 -129.20468 12.739302 -21.671325 56.036343 3.8528875 -129.20468 0 58700 -129.20661 -129.20661 -18.922608 4.9166606 -38.82534 -22.859145 -129.20661 0 58800 -129.20668 -129.20668 -0.15399235 -0.62866066 0.88210469 -0.71542108 -129.20668 0 58900 -129.20668 -129.20668 0.077422095 -0.21032381 0.37683739 0.065752703 -129.20668 0 59000 -129.20668 -129.20668 -0.16519869 -0.1364429 -0.31273711 -0.046416063 -129.20668 0 59099 -129.20668 -129.20668 0.026950185 0.032118406 0.024306294 0.024425854 -129.20668 0 Loop time of 1.66499 on 1 procs for 508 steps with 116 atoms 53.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.200271234 -129.206679331 -129.206679331 Force two-norm initial, final = 1.18198 0.000142326 Force max component initial, final = 1.07125 8.97509e-05 Final line search alpha, max atom move = 1 8.97509e-05 Iterations, force evaluations = 508 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1962 | 1.1962 | 1.1962 | 0.0 | 71.85 Neigh | 0.29428 | 0.29428 | 0.29428 | 0.0 | 17.67 Comm | 0.07551 | 0.07551 | 0.07551 | 0.0 | 4.54 Output | 0.00013137 | 0.00013137 | 0.00013137 | 0.0 | 0.01 Modify | 0.00062799 | 0.00062799 | 0.00062799 | 0.0 | 0.04 Other | | 0.09821 | | | 5.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48587 ave 48587 max 48587 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48587 Ave neighs/atom = 418.853 Neighbor list builds = 140 Dangerous builds = 92 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 59099 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59099 -129.09741 -129.09741 193.18926 103.66424 -64.441634 540.34516 -129.09741 0 59100 -129.09799 -129.09799 -111.35739 -112.61008 -161.03102 -60.431059 -129.09799 0 59200 -129.10898 -129.10898 -13.554986 -20.786414 -15.044426 -4.834117 -129.10898 0 59300 -129.10919 -129.10919 0.12908375 1.9594785 1.8660422 -3.4382695 -129.10919 0 59400 -129.1092 -129.1092 0.52965078 -0.087259926 0.86893075 0.8072815 -129.1092 0 59500 -129.1092 -129.1092 0.32802806 0.54365464 -0.15344804 0.59387756 -129.1092 0 59600 -129.1092 -129.1092 0.048488796 0.00050394508 0.088236898 0.056725543 -129.1092 0 59700 -129.1092 -129.1092 0.048241281 0.10219088 0.0022575022 0.04027546 -129.1092 0 59800 -129.1092 -129.1092 0.095741167 -0.020929539 0.20815462 0.09999842 -129.1092 0 59900 -129.1092 -129.1092 -0.0012036954 0.00025747394 -0.0015285157 -0.0023400443 -129.1092 0 60000 -129.1092 -129.1092 0.00022478566 0.00084620858 -0.00074278379 0.00057093218 -129.1092 0 60100 -129.1092 -129.1092 1.5839352e-05 -0.00019783651 9.0372687e-05 0.00015498188 -129.1092 0 60200 -129.1092 -129.1092 -5.9665548e-06 -6.1239312e-06 -6.2891716e-06 -5.4865616e-06 -129.1092 0 60298 -129.1092 -129.1092 -1.6822148e-08 -2.5276808e-08 -3.4794776e-08 9.6051405e-09 -129.1092 0 Loop time of 3.09505 on 1 procs for 1199 steps with 116 atoms 63.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.097405315 -129.10920216 -129.10920216 Force two-norm initial, final = 1.584 1.23651e-10 Force max component initial, final = 1.51004 9.72952e-11 Final line search alpha, max atom move = 1 9.72952e-11 Iterations, force evaluations = 1199 2398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3562 | 2.3562 | 2.3562 | 0.0 | 76.13 Neigh | 0.37744 | 0.37744 | 0.37744 | 0.0 | 12.19 Comm | 0.091058 | 0.091058 | 0.091058 | 0.0 | 2.94 Output | 0.00031352 | 0.00031352 | 0.00031352 | 0.0 | 0.01 Modify | 0.0014367 | 0.0014367 | 0.0014367 | 0.0 | 0.05 Other | | 0.2686 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48531 ave 48531 max 48531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48531 Ave neighs/atom = 418.371 Neighbor list builds = 174 Dangerous builds = 119 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 60298 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60298 -128.98512 -128.98512 219.46229 71.990939 -41.878127 628.27405 -128.98512 0 60300 -128.98603 -128.98603 -4.6041054 27.471962 39.877928 -81.162206 -128.98603 0 60400 -129.0003 -129.0003 -3.8982498 0.44252719 -11.127068 -1.0102086 -129.0003 0 60500 -129.00041 -129.00041 -0.1213052 -0.089944416 -0.38418554 0.11021436 -129.00041 0 60600 -129.00041 -129.00041 -0.72212746 -0.48014319 -0.52996566 -1.1562735 -129.00041 0 60700 -129.00041 -129.00041 -0.0010122293 -0.035175461 0.044509476 -0.012370704 -129.00041 0 60800 -129.00041 -129.00041 -2.0980837e-05 -2.1416403e-05 -1.8997406e-05 -2.2528702e-05 -129.00041 0 60900 -129.00041 -129.00041 -1.3237949e-07 -1.4355564e-07 -1.2099417e-07 -1.3258867e-07 -129.00041 0 60975 -129.00041 -129.00041 4.7939295e-10 6.7478162e-09 1.563524e-09 -6.8731613e-09 -129.00041 0 Loop time of 2.1208 on 1 procs for 677 steps with 116 atoms 52.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.985117435 -129.000414649 -129.000414649 Force two-norm initial, final = 1.81367 3.34238e-11 Force max component initial, final = 1.75665 1.92152e-11 Final line search alpha, max atom move = 1 1.92152e-11 Iterations, force evaluations = 677 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5666 | 1.5666 | 1.5666 | 0.0 | 73.87 Neigh | 0.21169 | 0.21169 | 0.21169 | 0.0 | 9.98 Comm | 0.11349 | 0.11349 | 0.11349 | 0.0 | 5.35 Output | 0.00020623 | 0.00020623 | 0.00020623 | 0.0 | 0.01 Modify | 0.013033 | 0.013033 | 0.013033 | 0.0 | 0.61 Other | | 0.2158 | | | 10.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48499 ave 48499 max 48499 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48499 Ave neighs/atom = 418.095 Neighbor list builds = 144 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 60975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60975 -128.87472 -128.87472 227.05149 44.457655 -24.403418 661.10023 -128.87472 0 61000 -128.88907 -128.88907 12.992163 13.106967 7.0565157 18.813006 -128.88907 0 61100 -128.89092 -128.89092 0.96246542 7.0263336 -4.4339221 0.29498469 -128.89092 0 61200 -128.89099 -128.89099 0.25673078 0.52004555 -0.40652576 0.65667257 -128.89099 0 61300 -128.89099 -128.89099 -0.45401357 -0.40178584 -1.2418955 0.28164057 -128.89099 0 61400 -128.89099 -128.89099 0.32372123 0.36608073 0.16946221 0.43562074 -128.89099 0 61500 -128.89099 -128.89099 -0.081368639 0.018297166 -0.2662602 0.0038571147 -128.89099 0 61600 -128.89099 -128.89099 -0.028262193 -0.0038243126 0.13395948 -0.21492175 -128.89099 0 61700 -128.89099 -128.89099 -0.0058428742 0.0035774982 0.017670096 -0.038776217 -128.89099 0 61800 -128.89099 -128.89099 0.00241712 0.016756278 -0.078724245 0.069219326 -128.89099 0 61900 -128.89099 -128.89099 0.014187705 0.0068553231 0.018384908 0.017322884 -128.89099 0 62000 -128.89099 -128.89099 -0.032425187 -0.014045805 -0.0098116871 -0.073418067 -128.89099 0 62100 -128.89099 -128.89099 5.1076187e-05 0.00050934647 -0.00058082764 0.00022470974 -128.89099 0 62200 -128.89099 -128.89099 8.002808e-07 -2.7487407e-07 -6.1262496e-07 3.2883414e-06 -128.89099 0 62248 -128.89099 -128.89099 2.3809787e-06 2.7045234e-06 1.6884868e-06 2.7499259e-06 -128.89099 0 Loop time of 2.63981 on 1 procs for 1273 steps with 116 atoms 72.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.874723278 -128.890988637 -128.890988637 Force two-norm initial, final = 1.89718 1.23404e-08 Force max component initial, final = 1.84954 7.69274e-09 Final line search alpha, max atom move = 1 7.69274e-09 Iterations, force evaluations = 1273 2546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.972 | 1.972 | 1.972 | 0.0 | 74.70 Neigh | 0.25581 | 0.25581 | 0.25581 | 0.0 | 9.69 Comm | 0.084905 | 0.084905 | 0.084905 | 0.0 | 3.22 Output | 0.00031424 | 0.00031424 | 0.00031424 | 0.0 | 0.01 Modify | 0.0013497 | 0.0013497 | 0.0013497 | 0.0 | 0.05 Other | | 0.3254 | | | 12.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48483 ave 48483 max 48483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48483 Ave neighs/atom = 417.957 Neighbor list builds = 176 Dangerous builds = 122 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 62248 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62248 -128.77272 -128.77272 212.45717 12.568069 -13.602756 638.40619 -128.77272 0 62300 -128.78707 -128.78707 -0.56166772 -3.2728609 -1.723348 3.3112057 -128.78707 0 62400 -128.78768 -128.78768 0.1484742 0.078701151 0.52334778 -0.15662635 -128.78768 0 62500 -128.7877 -128.7877 -0.0094185912 -0.35749471 -0.76299966 1.0922386 -128.7877 0 62600 -128.7877 -128.7877 -0.11467404 -0.19342105 -0.1664048 0.015803728 -128.7877 0 62700 -128.7877 -128.7877 -0.077460148 0.098559363 -0.48028453 0.14934472 -128.7877 0 62800 -128.7877 -128.7877 -0.03196027 0.26130469 -0.24743663 -0.10974887 -128.7877 0 62900 -128.7877 -128.7877 -0.10999567 -0.1434003 -0.05482641 -0.13176032 -128.7877 0 63000 -128.7877 -128.7877 -0.012066793 -0.014735645 -0.01695301 -0.0045117222 -128.7877 0 63100 -128.7877 -128.7877 -0.0009054061 -0.0061790645 -0.0020390857 0.0055019319 -128.7877 0 63200 -128.7877 -128.7877 -2.834265e-05 -0.00023399939 0.00012889737 2.0074063e-05 -128.7877 0 63300 -128.7877 -128.7877 -2.7503203e-06 -1.7644024e-05 6.6882925e-06 2.7047702e-06 -128.7877 0 63400 -128.7877 -128.7877 -2.4635139e-09 5.2121812e-10 -1.6797786e-08 8.8860262e-09 -128.7877 0 63403 -128.7877 -128.7877 -2.469621e-09 -3.5210592e-09 -2.9469243e-09 -9.4087954e-10 -128.7877 0 Loop time of 2.00491 on 1 procs for 1155 steps with 116 atoms 86.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.772721004 -128.787704524 -128.787704524 Force two-norm initial, final = 1.82793 1.44316e-11 Force max component initial, final = 1.7872 9.86446e-12 Final line search alpha, max atom move = 1 9.86446e-12 Iterations, force evaluations = 1155 2310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5784 | 1.5784 | 1.5784 | 0.0 | 78.73 Neigh | 0.14264 | 0.14264 | 0.14264 | 0.0 | 7.11 Comm | 0.0649 | 0.0649 | 0.0649 | 0.0 | 3.24 Output | 0.00030947 | 0.00030947 | 0.00030947 | 0.0 | 0.02 Modify | 0.0012598 | 0.0012598 | 0.0012598 | 0.0 | 0.06 Other | | 0.2174 | | | 10.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48459 ave 48459 max 48459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48459 Ave neighs/atom = 417.75 Neighbor list builds = 144 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 63403 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63403 -128.68145 -128.68145 195.60072 -1.3227055 -6.2453256 594.3702 -128.68145 0 63500 -128.69406 -128.69406 -12.801237 -38.962051 3.2678939 -2.7095555 -128.69406 0 63600 -128.69426 -128.69426 -1.1646329 -1.004247 -2.1051365 -0.38451506 -128.69426 0 63700 -128.69427 -128.69427 -0.065241676 -0.15789905 -0.0026695127 -0.035156467 -128.69427 0 63800 -128.69427 -128.69427 -0.16941643 -0.33515655 0.05162915 -0.22472187 -128.69427 0 63900 -128.69427 -128.69427 0.0013320868 0.0094248877 -0.0077747492 0.0023461219 -128.69427 0 64000 -128.69427 -128.69427 0.0051125892 0.001410952 0.0090205977 0.0049062178 -128.69427 0 64032 -128.69427 -128.69427 0.00034572676 0.00074238086 6.0851002e-05 0.00023394842 -128.69427 0 Loop time of 1.52377 on 1 procs for 629 steps with 116 atoms 67.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.681447555 -128.694265489 -128.694265489 Force two-norm initial, final = 1.70089 2.38629e-06 Force max component initial, final = 1.66497 2.08104e-06 Final line search alpha, max atom move = 1 2.08104e-06 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1329 | 1.1329 | 1.1329 | 0.0 | 74.35 Neigh | 0.22115 | 0.22115 | 0.22115 | 0.0 | 14.51 Comm | 0.050063 | 0.050063 | 0.050063 | 0.0 | 3.29 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.01 Modify | 0.0007112 | 0.0007112 | 0.0007112 | 0.0 | 0.05 Other | | 0.1188 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48459 ave 48459 max 48459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48459 Ave neighs/atom = 417.75 Neighbor list builds = 179 Dangerous builds = 129 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 64032 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64032 -128.60195 -128.60195 174.2503 -11.706745 -2.2056286 536.66328 -128.60195 0 64100 -128.61194 -128.61194 -35.813597 -3.009268 -45.031777 -59.399745 -128.61194 0 64200 -128.61227 -128.61227 -0.39159894 0.09690022 0.14736538 -1.4190624 -128.61227 0 64300 -128.61227 -128.61227 0.16463651 0.34898332 0.10274408 0.04218215 -128.61227 0 64400 -128.61227 -128.61227 0.050443824 0.044206436 0.065219249 0.041905787 -128.61227 0 64500 -128.61227 -128.61227 -0.054175427 0.076341443 -0.01630904 -0.22255869 -128.61227 0 64600 -128.61227 -128.61227 -0.0045445635 -0.013839143 0.0098781508 -0.0096726985 -128.61227 0 64700 -128.61227 -128.61227 -0.00071670627 0.00079576633 -0.0028372604 -0.00010862469 -128.61227 0 64800 -128.61227 -128.61227 4.8148383e-08 2.0251647e-06 1.2237489e-06 -3.1044685e-06 -128.61227 0 64875 -128.61227 -128.61227 -6.723109e-08 -1.1732118e-07 -8.5230579e-08 8.5849316e-10 -128.61227 0 Loop time of 1.92476 on 1 procs for 843 steps with 116 atoms 69.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.601950117 -128.612272462 -128.612272462 Force two-norm initial, final = 1.53549 4.09935e-10 Force max component initial, final = 1.50422 3.29052e-10 Final line search alpha, max atom move = 1 3.29052e-10 Iterations, force evaluations = 843 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3935 | 1.3935 | 1.3935 | 0.0 | 72.40 Neigh | 0.26376 | 0.26376 | 0.26376 | 0.0 | 13.70 Comm | 0.067141 | 0.067141 | 0.067141 | 0.0 | 3.49 Output | 0.00026298 | 0.00026298 | 0.00026298 | 0.0 | 0.01 Modify | 0.00096869 | 0.00096869 | 0.00096869 | 0.0 | 0.05 Other | | 0.1991 | | | 10.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48367 ave 48367 max 48367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48367 Ave neighs/atom = 416.957 Neighbor list builds = 158 Dangerous builds = 113 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 64875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64875 -128.53419 -128.53419 148.64703 -18.395845 -0.30697608 464.64391 -128.53419 0 64900 -128.54111 -128.54111 -6.5633356 -3.144785 -1.4094508 -15.135771 -128.54111 0 65000 -128.54201 -128.54201 1.871963 2.700707 1.9689193 0.94626265 -128.54201 0 65100 -128.54202 -128.54202 -0.082774892 -0.63462672 -0.069734413 0.45603646 -128.54202 0 65200 -128.54203 -128.54203 0.40258148 1.0359193 0.41326925 -0.24144412 -128.54203 0 65300 -128.54203 -128.54203 -0.19475857 -0.25880409 -0.22900383 -0.096467788 -128.54203 0 65400 -128.54203 -128.54203 -0.10478571 -0.086053307 -0.022317538 -0.20598628 -128.54203 0 65500 -128.54203 -128.54203 -0.057655729 -0.12162568 -0.035645351 -0.015696155 -128.54203 0 65600 -128.54203 -128.54203 0.029186613 0.018260451 0.016400812 0.052898575 -128.54203 0 65700 -128.54203 -128.54203 0.015964138 0.011859374 0.021330534 0.014702506 -128.54203 0 65716 -128.54203 -128.54203 -0.0061921432 -0.0045886089 -0.0074515877 -0.0065362331 -128.54203 0 Loop time of 2.34948 on 1 procs for 841 steps with 116 atoms 57.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.534193159 -128.542025599 -128.542025599 Force two-norm initial, final = 1.33034 3.09679e-05 Force max component initial, final = 1.30309 2.09072e-05 Final line search alpha, max atom move = 1 2.09072e-05 Iterations, force evaluations = 841 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7076 | 1.7076 | 1.7076 | 0.0 | 72.68 Neigh | 0.27304 | 0.27304 | 0.27304 | 0.0 | 11.62 Comm | 0.10764 | 0.10764 | 0.10764 | 0.0 | 4.58 Output | 0.00022101 | 0.00022101 | 0.00022101 | 0.0 | 0.01 Modify | 0.00099349 | 0.00099349 | 0.00099349 | 0.0 | 0.04 Other | | 0.2599 | | | 11.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48303 ave 48303 max 48303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48303 Ave neighs/atom = 416.405 Neighbor list builds = 134 Dangerous builds = 88 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 65716 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65716 -128.47746 -128.47746 123.5092 -22.424848 0.82995401 392.12248 -128.47746 0 65800 -128.48302 -128.48302 -4.171881 -7.4975898 -4.9646706 -0.053382427 -128.48302 0 65900 -128.48311 -128.48311 -0.1281594 0.045977586 -0.21885714 -0.21159865 -128.48311 0 66000 -128.48312 -128.48312 0.24656645 0.59796555 -0.56917296 0.71090677 -128.48312 0 66100 -128.48312 -128.48312 0.00073891384 0.010587676 -0.011809 0.0034380648 -128.48312 0 66173 -128.48312 -128.48312 5.0445812e-05 -0.00017665866 -0.00020515744 0.00053315353 -128.48312 0 Loop time of 0.885605 on 1 procs for 457 steps with 116 atoms 84.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.477462024 -128.483115623 -128.483115623 Force two-norm initial, final = 1.12378 6.13236e-06 Force max component initial, final = 1.10026 1.49598e-06 Final line search alpha, max atom move = 1 1.49598e-06 Iterations, force evaluations = 457 914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65095 | 0.65095 | 0.65095 | 0.0 | 73.50 Neigh | 0.11957 | 0.11957 | 0.11957 | 0.0 | 13.50 Comm | 0.031682 | 0.031682 | 0.031682 | 0.0 | 3.58 Output | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.01 Modify | 0.00051498 | 0.00051498 | 0.00051498 | 0.0 | 0.06 Other | | 0.08281 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48263 ave 48263 max 48263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48263 Ave neighs/atom = 416.06 Neighbor list builds = 106 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 66173 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66173 -128.43114 -128.43114 99.433884 -23.722479 0.38372302 321.64041 -128.43114 0 66200 -128.43458 -128.43458 -12.710662 -2.0771594 -16.337268 -19.717559 -128.43458 0 66300 -128.43493 -128.43493 -1.5827271 -3.6915927 0.80431028 -1.860899 -128.43493 0 66400 -128.43499 -128.43499 0.26507989 0.37299406 0.20889537 0.21335023 -128.43499 0 66500 -128.43499 -128.43499 -0.10980504 -0.30761815 0.048976036 -0.07077299 -128.43499 0 66600 -128.43499 -128.43499 0.018613121 0.041055837 -0.024430959 0.039214483 -128.43499 0 66700 -128.43499 -128.43499 0.0017684841 0.0012620135 0.0017183977 0.0023250412 -128.43499 0 66742 -128.43499 -128.43499 0.0011737338 -0.0012715506 0.0029352432 0.0018575087 -128.43499 0 Loop time of 1.11391 on 1 procs for 569 steps with 116 atoms 75.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.431142228 -128.434994804 -128.434994804 Force two-norm initial, final = 0.922807 1.08048e-05 Force max component initial, final = 0.90288 8.2422e-06 Final line search alpha, max atom move = 1 8.2422e-06 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82531 | 0.82531 | 0.82531 | 0.0 | 74.09 Neigh | 0.094501 | 0.094501 | 0.094501 | 0.0 | 8.48 Comm | 0.036469 | 0.036469 | 0.036469 | 0.0 | 3.27 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.01 Modify | 0.00062203 | 0.00062203 | 0.00062203 | 0.0 | 0.06 Other | | 0.1569 | | | 14.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48199 ave 48199 max 48199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48199 Ave neighs/atom = 415.509 Neighbor list builds = 94 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 66742 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66742 -128.39468 -128.39468 78.07128 -20.932398 1.1717429 253.9745 -128.39468 0 66800 -128.39701 -128.39701 -1.7441431 -1.5596518 -2.0635285 -1.6092488 -128.39701 0 66900 -128.39711 -128.39711 1.7126113 -0.30973491 5.2043397 0.24322931 -128.39711 0 67000 -128.39711 -128.39711 -0.0071519746 -0.14599321 0.014195962 0.11034133 -128.39711 0 67100 -128.39711 -128.39711 0.0056501978 0.19919374 -0.29188002 0.10963687 -128.39711 0 67200 -128.39711 -128.39711 0.0010388918 0.0060839977 0.00049328257 -0.0034606049 -128.39711 0 67300 -128.39711 -128.39711 6.4540732e-05 6.9532403e-05 4.4303519e-05 7.9786272e-05 -128.39711 0 67400 -128.39711 -128.39711 1.5778024e-05 3.0170515e-05 -3.5896709e-06 2.0753228e-05 -128.39711 0 67500 -128.39711 -128.39711 2.8607986e-09 9.7420483e-09 2.3596087e-08 -2.475574e-08 -128.39711 0 67508 -128.39711 -128.39711 1.3665668e-08 4.8436033e-08 -3.3865447e-08 2.6426418e-08 -128.39711 0 Loop time of 1.52567 on 1 procs for 766 steps with 116 atoms 77.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.394676305 -128.397111364 -128.397111364 Force two-norm initial, final = 0.729181 7.66678e-10 Force max component initial, final = 0.713191 1.5444e-10 Final line search alpha, max atom move = 1 1.5444e-10 Iterations, force evaluations = 766 1532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1079 | 1.1079 | 1.1079 | 0.0 | 72.62 Neigh | 0.24877 | 0.24877 | 0.24877 | 0.0 | 16.31 Comm | 0.048615 | 0.048615 | 0.048615 | 0.0 | 3.19 Output | 0.00018573 | 0.00018573 | 0.00018573 | 0.0 | 0.01 Modify | 0.00084591 | 0.00084591 | 0.00084591 | 0.0 | 0.06 Other | | 0.1194 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48199 ave 48199 max 48199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48199 Ave neighs/atom = 415.509 Neighbor list builds = 112 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 67508 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67508 -128.3675 -128.3675 58.337722 -15.30321 0.94689739 189.36948 -128.3675 0 67600 -128.36885 -128.36885 4.1102145 -3.7209863 3.3091583 12.742472 -128.36885 0 67700 -128.36887 -128.36887 0.55162912 0.74943691 1.0333786 -0.12792812 -128.36887 0 67800 -128.36887 -128.36887 -0.028050464 -0.46381693 -0.38068656 0.7603521 -128.36887 0 67900 -128.36887 -128.36887 -0.063708171 -0.08897447 -0.011147659 -0.091002385 -128.36887 0 68000 -128.36887 -128.36887 0.02889664 0.0078161044 0.01170399 0.067169824 -128.36887 0 68074 -128.36887 -128.36887 0.00025234267 0.0013820632 -0.00080657295 0.00018153772 -128.36887 0 Loop time of 1.71759 on 1 procs for 566 steps with 116 atoms 51.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.367495613 -128.368866512 -128.368866512 Force two-norm initial, final = 0.543614 9.92936e-06 Force max component initial, final = 0.531927 3.88306e-06 Final line search alpha, max atom move = 1 3.88306e-06 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3223 | 1.3223 | 1.3223 | 0.0 | 76.98 Neigh | 0.12247 | 0.12247 | 0.12247 | 0.0 | 7.13 Comm | 0.079185 | 0.079185 | 0.079185 | 0.0 | 4.61 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.01 Modify | 0.00065112 | 0.00065112 | 0.00065112 | 0.0 | 0.04 Other | | 0.1929 | | | 11.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48207 ave 48207 max 48207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48207 Ave neighs/atom = 415.578 Neighbor list builds = 84 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 68074 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68074 -128.34926 -128.34926 37.404571 -12.360688 1.0502689 123.52413 -128.34926 0 68100 -128.34982 -128.34982 -3.2962089 -4.4511036 -3.5875668 -1.8499563 -128.34982 0 68200 -128.34987 -128.34987 -0.35272889 -0.45632407 0.2912457 -0.89310829 -128.34987 0 68300 -128.34987 -128.34987 -0.022967473 -0.065994517 0.23272922 -0.23563712 -128.34987 0 68400 -128.34987 -128.34987 0.0025510622 -0.075334221 0.088606055 -0.0056186475 -128.34987 0 68500 -128.34987 -128.34987 0.021273641 0.021107539 0.013644843 0.029068541 -128.34987 0 68600 -128.34987 -128.34987 0.0011293454 -0.0072190616 -0.001795167 0.012402265 -128.34987 0 68700 -128.34987 -128.34987 -0.0013177554 -0.00064136879 -0.00094317945 -0.0023687179 -128.34987 0 68800 -128.34987 -128.34987 -0.00091343714 -0.001143187 -0.00062704395 -0.00097008051 -128.34987 0 68900 -128.34987 -128.34987 4.1496519e-06 1.0884841e-06 1.499334e-05 -3.6328686e-06 -128.34987 0 69000 -128.34987 -128.34987 1.4452672e-08 2.39091e-08 3.7160624e-08 -1.7711707e-08 -128.34987 0 69006 -128.34987 -128.34987 4.1058826e-08 1.6242379e-08 6.2064426e-08 4.4869673e-08 -128.34987 0 Loop time of 2.51443 on 1 procs for 932 steps with 116 atoms 59.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.349261081 -128.349874191 -128.349874191 Force two-norm initial, final = 0.355513 2.20209e-10 Force max component initial, final = 0.347049 1.74397e-10 Final line search alpha, max atom move = 1 1.74397e-10 Iterations, force evaluations = 932 1864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1297 | 2.1297 | 2.1297 | 0.0 | 84.70 Neigh | 0.075949 | 0.075949 | 0.075949 | 0.0 | 3.02 Comm | 0.1019 | 0.1019 | 0.1019 | 0.0 | 4.05 Output | 0.012543 | 0.012543 | 0.012543 | 0.0 | 0.50 Modify | 0.0011544 | 0.0011544 | 0.0011544 | 0.0 | 0.05 Other | | 0.1932 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48263 ave 48263 max 48263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48263 Ave neighs/atom = 416.06 Neighbor list builds = 60 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 69006 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69006 -128.33969 -128.33969 19.972971 -6.4248605 0.43942903 65.904345 -128.33969 0 69100 -128.33986 -128.33986 0.15544752 0.12219114 0.26361864 0.080532771 -128.33986 0 69200 -128.33986 -128.33986 -0.13824078 -0.22637439 -0.054498944 -0.13384899 -128.33986 0 69300 -128.33986 -128.33986 0.009106393 0.007099824 0.0047944076 0.015424947 -128.33986 0 69400 -128.33986 -128.33986 -0.00034300159 -0.00037364834 -0.0002705604 -0.00038479603 -128.33986 0 69500 -128.33986 -128.33986 -4.142162e-07 1.432274e-06 1.3623545e-06 -4.0372771e-06 -128.33986 0 69567 -128.33986 -128.33986 -1.9219783e-08 -4.8283755e-07 3.9270957e-07 3.2468634e-08 -128.33986 0 Loop time of 1.1761 on 1 procs for 561 steps with 116 atoms 74.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.33968655 -128.33985999 -128.33985999 Force two-norm initial, final = 0.18953 1.85187e-09 Force max component initial, final = 0.18519 1.35688e-09 Final line search alpha, max atom move = 1 1.35688e-09 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99188 | 0.99188 | 0.99188 | 0.0 | 84.34 Neigh | 0.042622 | 0.042622 | 0.042622 | 0.0 | 3.62 Comm | 0.032076 | 0.032076 | 0.032076 | 0.0 | 2.73 Output | 0.00013638 | 0.00013638 | 0.00013638 | 0.0 | 0.01 Modify | 0.00065732 | 0.00065732 | 0.00065732 | 0.0 | 0.06 Other | | 0.1087 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48247 ave 48247 max 48247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48247 Ave neighs/atom = 415.922 Neighbor list builds = 42 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 69567 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69567 -128.33862 -128.33862 2.4982999 1.5726068 -2.2721816 8.1944745 -128.33862 0 69600 -128.33863 -128.33863 -0.14835759 0.42932996 0.027418304 -0.90182103 -128.33863 0 69700 -128.33863 -128.33863 -0.13146698 -0.42960268 -0.038981918 0.074183649 -128.33863 0 69800 -128.33863 -128.33863 0.00052741657 0.098041126 -0.022156618 -0.074302258 -128.33863 0 69900 -128.33863 -128.33863 0.021928687 -0.024210028 0.032403265 0.057592825 -128.33863 0 70000 -128.33863 -128.33863 0.00016207118 -0.0065427552 0.002570394 0.0044585747 -128.33863 0 70045 -128.33863 -128.33863 3.5128926e-06 1.692329e-05 -1.6116296e-05 9.7316844e-06 -128.33863 0 Loop time of 0.981152 on 1 procs for 478 steps with 116 atoms 74.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.338624353 -128.338627078 -128.338627078 Force two-norm initial, final = 0.0247045 1.50517e-07 Force max component initial, final = 0.0230281 4.75581e-08 Final line search alpha, max atom move = 1 4.75581e-08 Iterations, force evaluations = 478 956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86447 | 0.86447 | 0.86447 | 0.0 | 88.11 Neigh | 0.0072234 | 0.0072234 | 0.0072234 | 0.0 | 0.74 Comm | 0.026082 | 0.026082 | 0.026082 | 0.0 | 2.66 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.01 Modify | 0.0006206 | 0.0006206 | 0.0006206 | 0.0 | 0.06 Other | | 0.08263 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48263 ave 48263 max 48263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48263 Ave neighs/atom = 416.06 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 70045 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70045 -128.34599 -128.34599 -14.815957 4.2071504 -0.23478149 -48.420239 -128.34599 0 70100 -128.34609 -128.34609 1.0094583 0.6712982 1.0721432 1.2849335 -128.34609 0 70200 -128.34609 -128.34609 0.14961906 0.41205839 -0.37797657 0.41477535 -128.34609 0 70300 -128.34609 -128.34609 0.046469801 -0.060306912 0.043278949 0.15643737 -128.34609 0 70400 -128.34609 -128.34609 -0.10292395 -0.18112241 -0.05222131 -0.075428118 -128.34609 0 70500 -128.34609 -128.34609 0.0026999451 0.0033947248 0.0037812675 0.00092384303 -128.34609 0 70600 -128.34609 -128.34609 -0.00042909144 -0.00069117024 -0.00080235765 0.00020625356 -128.34609 0 70700 -128.34609 -128.34609 0.00015699838 0.00024282541 0.00024938267 -2.1212938e-05 -128.34609 0 70800 -128.34609 -128.34609 -8.3692705e-06 -8.3377112e-06 -7.7242465e-06 -9.0458538e-06 -128.34609 0 70895 -128.34609 -128.34609 1.4455227e-09 4.3923619e-11 -1.8046104e-09 6.0972549e-09 -128.34609 0 Loop time of 2.42421 on 1 procs for 850 steps with 116 atoms 55.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.345994622 -128.346090678 -128.346090678 Force two-norm initial, final = 0.139078 2.08481e-11 Force max component initial, final = 0.136072 1.71347e-11 Final line search alpha, max atom move = 1 1.71347e-11 Iterations, force evaluations = 850 1700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0083 | 2.0083 | 2.0083 | 0.0 | 82.84 Neigh | 0.086068 | 0.086068 | 0.086068 | 0.0 | 3.55 Comm | 0.064937 | 0.064937 | 0.064937 | 0.0 | 2.68 Output | 0.00020504 | 0.00020504 | 0.00020504 | 0.0 | 0.01 Modify | 0.00099468 | 0.00099468 | 0.00099468 | 0.0 | 0.04 Other | | 0.2637 | | | 10.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48247 ave 48247 max 48247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48247 Ave neighs/atom = 415.922 Neighbor list builds = 40 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 70895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70895 -128.36197 -128.36197 -32.242652 7.8731826 -1.7772841 -102.82386 -128.36197 0 70900 -128.36226 -128.36226 -41.4156 -20.012816 -21.155163 -83.07882 -128.36226 0 71000 -128.36242 -128.36242 1.0956697 0.39558404 1.7422468 1.1491784 -128.36242 0 71100 -128.36242 -128.36242 -0.035954233 -0.3403153 0.055458199 0.1769944 -128.36242 0 71200 -128.36242 -128.36242 0.03279723 -0.10017927 0.065595868 0.13297509 -128.36242 0 71300 -128.36242 -128.36242 -0.0079215176 0.030833805 0.0024664855 -0.057064844 -128.36242 0 71400 -128.36242 -128.36242 -0.0087605072 -0.011919391 -0.021145522 0.006783392 -128.36242 0 71500 -128.36242 -128.36242 -4.974569e-05 0.00026360737 -0.00019564315 -0.00021720129 -128.36242 0 71600 -128.36242 -128.36242 -6.2297675e-07 -7.9478364e-06 2.6467888e-06 3.4321173e-06 -128.36242 0 71700 -128.36242 -128.36242 -1.8925773e-08 -2.4714058e-08 -6.6576573e-09 -2.5405605e-08 -128.36242 0 71743 -128.36242 -128.36242 1.0112219e-08 -4.8034928e-09 1.5226672e-08 1.9913477e-08 -128.36242 0 Loop time of 1.761 on 1 procs for 848 steps with 116 atoms 74.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.36197322 -128.362421616 -128.362421616 Force two-norm initial, final = 0.295251 8.19551e-11 Force max component initial, final = 0.288941 5.59577e-11 Final line search alpha, max atom move = 1 5.59577e-11 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4282 | 1.4282 | 1.4282 | 0.0 | 81.10 Neigh | 0.077333 | 0.077333 | 0.077333 | 0.0 | 4.39 Comm | 0.061948 | 0.061948 | 0.061948 | 0.0 | 3.52 Output | 0.00021696 | 0.00021696 | 0.00021696 | 0.0 | 0.01 Modify | 0.00092769 | 0.00092769 | 0.00092769 | 0.0 | 0.05 Other | | 0.1923 | | | 10.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48223 ave 48223 max 48223 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48223 Ave neighs/atom = 415.716 Neighbor list builds = 78 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 71743 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71743 -128.38689 -128.38689 -48.480823 13.471781 -1.7296046 -157.18465 -128.38689 0 71800 -128.3879 -128.3879 -2.8223798 -1.2900466 -3.710648 -3.4664448 -128.3879 0 71900 -128.38795 -128.38795 -0.82174716 -1.2077486 -0.6848256 -0.57266724 -128.38795 0 72000 -128.38795 -128.38795 -0.0110308 -0.21670214 -0.11916066 0.3027704 -128.38795 0 72100 -128.38795 -128.38795 -0.62794663 -1.6802107 -0.56530914 0.36167996 -128.38795 0 72200 -128.38795 -128.38795 -0.0040760561 -0.0093110628 0.016367875 -0.019284981 -128.38795 0 72300 -128.38795 -128.38795 -0.0041451786 -0.037896686 -0.03236587 0.05782702 -128.38795 0 72400 -128.38795 -128.38795 -0.0014480255 -0.00067172472 0.0054201202 -0.009092472 -128.38795 0 72500 -128.38795 -128.38795 0.004037408 0.0059442297 0.0018974995 0.0042704949 -128.38795 0 72600 -128.38795 -128.38795 0.00012823713 0.0019678903 0.0017870982 -0.0033702772 -128.38795 0 72700 -128.38795 -128.38795 0.00082927455 0.00048472531 0.0005510408 0.0014520575 -128.38795 0 72800 -128.38795 -128.38795 0.0012892278 0.0012695727 0.0012659116 0.001332199 -128.38795 0 72900 -128.38795 -128.38795 2.2954258e-07 1.9470146e-06 -1.596896e-06 3.3850905e-07 -128.38795 0 72931 -128.38795 -128.38795 2.1591485e-09 2.443377e-09 1.1330657e-09 2.9010028e-09 -128.38795 0 Loop time of 2.9169 on 1 procs for 1188 steps with 116 atoms 65.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.386887998 -128.387950768 -128.387950768 Force two-norm initial, final = 0.451553 6.64404e-11 Force max component initial, final = 0.44164 1.57621e-11 Final line search alpha, max atom move = 1 1.57621e-11 Iterations, force evaluations = 1188 2376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3822 | 2.3822 | 2.3822 | 0.0 | 81.67 Neigh | 0.12106 | 0.12106 | 0.12106 | 0.0 | 4.15 Comm | 0.10837 | 0.10837 | 0.10837 | 0.0 | 3.72 Output | 0.0002985 | 0.0002985 | 0.0002985 | 0.0 | 0.01 Modify | 0.0014782 | 0.0014782 | 0.0014782 | 0.0 | 0.05 Other | | 0.3035 | | | 10.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48191 ave 48191 max 48191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48191 Ave neighs/atom = 415.44 Neighbor list builds = 90 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 72931 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72931 -128.42104 -128.42104 -65.800819 15.923061 -1.2377588 -212.08776 -128.42104 0 73000 -128.42292 -128.42292 -0.47062023 5.9587999 5.5237439 -12.894404 -128.42292 0 73100 -128.42299 -128.42299 2.5343373 5.8667764 -1.8158371 3.5520727 -128.42299 0 73200 -128.42299 -128.42299 -0.1565284 -0.088730064 -0.15086091 -0.22999422 -128.42299 0 73300 -128.42299 -128.42299 -0.066443586 -0.23124683 0.095091084 -0.063175014 -128.42299 0 73382 -128.42299 -128.42299 -0.0010876157 -0.0036649106 -0.0055666607 0.0059687241 -128.42299 0 Loop time of 1.36289 on 1 procs for 451 steps with 116 atoms 62.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.421038629 -128.422993842 -128.422993842 Force two-norm initial, final = 0.608586 4.07748e-05 Force max component initial, final = 0.595781 1.67668e-05 Final line search alpha, max atom move = 1 1.67668e-05 Iterations, force evaluations = 451 902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89003 | 0.89003 | 0.89003 | 0.0 | 65.30 Neigh | 0.29245 | 0.29245 | 0.29245 | 0.0 | 21.46 Comm | 0.04759 | 0.04759 | 0.04759 | 0.0 | 3.49 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.01 Modify | 0.00054693 | 0.00054693 | 0.00054693 | 0.0 | 0.04 Other | | 0.1322 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48167 ave 48167 max 48167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48167 Ave neighs/atom = 415.233 Neighbor list builds = 166 Dangerous builds = 109 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 73382 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73382 -128.46492 -128.46492 -81.763706 19.217412 0.1258744 -264.6344 -128.46492 0 73400 -128.46747 -128.46747 -4.9025575 -2.8916746 -5.4392158 -6.376782 -128.46747 0 73500 -128.468 -128.468 0.64224853 0.63251617 0.9594079 0.33482152 -128.468 0 73600 -128.46803 -128.46803 -0.51151065 -0.51110676 -0.60357978 -0.41984541 -128.46803 0 73700 -128.46803 -128.46803 0.0058091197 0.0052577856 0.0094275845 0.002741989 -128.46803 0 73800 -128.46803 -128.46803 -0.0031798576 -0.0028073289 -0.0025567666 -0.0041754772 -128.46803 0 73900 -128.46803 -128.46803 1.4451579e-06 9.082784e-06 -1.8547626e-05 1.3800316e-05 -128.46803 0 74000 -128.46803 -128.46803 1.022172e-06 6.9367129e-07 1.4984147e-06 8.7442992e-07 -128.46803 0 74078 -128.46803 -128.46803 3.8861939e-08 -1.3774258e-06 7.4429178e-07 7.4971983e-07 -128.46803 0 Loop time of 2.1878 on 1 procs for 696 steps with 116 atoms 51.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.464916509 -128.468033049 -128.468033049 Force two-norm initial, final = 0.759242 5.0611e-09 Force max component initial, final = 0.743188 3.86687e-09 Final line search alpha, max atom move = 1 3.86687e-09 Iterations, force evaluations = 696 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7001 | 1.7001 | 1.7001 | 0.0 | 77.71 Neigh | 0.22951 | 0.22951 | 0.22951 | 0.0 | 10.49 Comm | 0.058524 | 0.058524 | 0.058524 | 0.0 | 2.68 Output | 0.0001862 | 0.0001862 | 0.0001862 | 0.0 | 0.01 Modify | 0.00080013 | 0.00080013 | 0.00080013 | 0.0 | 0.04 Other | | 0.1986 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48143 ave 48143 max 48143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48143 Ave neighs/atom = 415.026 Neighbor list builds = 112 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 74078 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74078 -128.51913 -128.51913 -99.780239 19.271544 -1.4662962 -317.14597 -128.51913 0 74100 -128.52305 -128.52305 -2.3245816 -12.095562 31.418224 -26.296406 -128.52305 0 74200 -128.52367 -128.52367 -3.3414813 1.5396241 -5.5608371 -6.0032309 -128.52367 0 74300 -128.52371 -128.52371 -0.17764625 -0.20049472 -0.15859997 -0.17384405 -128.52371 0 74400 -128.52371 -128.52371 -0.24109544 -0.24810289 -0.22919552 -0.24598792 -128.52371 0 74500 -128.52371 -128.52371 -0.015378145 0.059120067 0.10812388 -0.21337838 -128.52371 0 74600 -128.52371 -128.52371 0.020280166 -0.068000386 0.012197081 0.1166438 -128.52371 0 74700 -128.52371 -128.52371 0.030553652 0.13798896 -0.032344659 -0.013983343 -128.52371 0 74800 -128.52371 -128.52371 -0.022246427 -0.023461318 -0.025909339 -0.017368624 -128.52371 0 74830 -128.52371 -128.52371 0.00014202998 -0.00015481153 0.00028667654 0.00029422494 -128.52371 0 Loop time of 1.50989 on 1 procs for 752 steps with 116 atoms 82.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.519133527 -128.523712641 -128.523712641 Force two-norm initial, final = 0.909181 9.63104e-06 Force max component initial, final = 0.890357 2.12162e-06 Final line search alpha, max atom move = 1 2.12162e-06 Iterations, force evaluations = 752 1504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1621 | 1.1621 | 1.1621 | 0.0 | 76.97 Neigh | 0.14627 | 0.14627 | 0.14627 | 0.0 | 9.69 Comm | 0.047761 | 0.047761 | 0.047761 | 0.0 | 3.16 Output | 0.00021505 | 0.00021505 | 0.00021505 | 0.0 | 0.01 Modify | 0.00087476 | 0.00087476 | 0.00087476 | 0.0 | 0.06 Other | | 0.1526 | | | 10.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48231 ave 48231 max 48231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48231 Ave neighs/atom = 415.784 Neighbor list builds = 140 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 74830 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74830 -128.58429 -128.58429 -116.76747 17.612256 0.19171052 -368.10638 -128.58429 0 74900 -128.59029 -128.59029 -26.052673 -4.7718963 -22.398771 -50.987352 -128.59029 0 75000 -128.59059 -128.59059 -4.3801911 -6.011476 -11.987469 4.8583721 -128.59059 0 75100 -128.5906 -128.5906 0.024601048 -0.019407954 0.022362723 0.070848373 -128.5906 0 75200 -128.5906 -128.5906 -0.15266252 -0.49802508 -0.26376841 0.30380593 -128.5906 0 75300 -128.5906 -128.5906 -0.081970173 -0.058959174 -0.07381332 -0.11313803 -128.5906 0 75400 -128.5906 -128.5906 -0.0071171421 0.056102523 -0.01889054 -0.058563409 -128.5906 0 75500 -128.5906 -128.5906 0.03073907 0.034278024 0.01847829 0.039460895 -128.5906 0 75600 -128.5906 -128.5906 0.013349821 0.033452838 0.0036127457 0.0029838794 -128.5906 0 75700 -128.5906 -128.5906 3.701388e-05 -1.7513411e-05 -0.00019219433 0.00032074938 -128.5906 0 75800 -128.5906 -128.5906 -3.1694773e-06 -3.276854e-06 -4.8352825e-06 -1.3962953e-06 -128.5906 0 75868 -128.5906 -128.5906 1.065275e-08 4.7774926e-09 -1.2942921e-08 4.0123678e-08 -128.5906 0 Loop time of 3.34714 on 1 procs for 1038 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.584290837 -128.590598299 -128.590598299 Force two-norm initial, final = 1.05451 1.19204e-10 Force max component initial, final = 1.033 1.12598e-10 Final line search alpha, max atom move = 1 1.12598e-10 Iterations, force evaluations = 1038 2076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5459 | 2.5459 | 2.5459 | 0.0 | 76.06 Neigh | 0.3041 | 0.3041 | 0.3041 | 0.0 | 9.09 Comm | 0.10303 | 0.10303 | 0.10303 | 0.0 | 3.08 Output | 0.00025153 | 0.00025153 | 0.00025153 | 0.0 | 0.01 Modify | 0.0011888 | 0.0011888 | 0.0011888 | 0.0 | 0.04 Other | | 0.3926 | | | 11.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48319 ave 48319 max 48319 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48319 Ave neighs/atom = 416.543 Neighbor list builds = 136 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 75868 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75868 -128.66078 -128.66078 -134.57842 12.175802 0.96443033 -416.87549 -128.66078 0 75900 -128.66819 -128.66819 -27.347864 0.24914691 -21.382134 -60.910604 -128.66819 0 76000 -128.66905 -128.66905 -1.7080632 -1.7098005 -4.034327 0.61993808 -128.66905 0 76100 -128.66907 -128.66907 0.28192368 -0.29896359 1.2958142 -0.15107955 -128.66907 0 76200 -128.66907 -128.66907 -0.011989581 -0.057544525 0.019931282 0.0016445 -128.66907 0 76300 -128.66907 -128.66907 0.052380939 0.13577648 -0.17248077 0.19384711 -128.66907 0 76353 -128.66907 -128.66907 0.0065238806 0.017580099 0.0084291532 -0.0064376109 -128.66907 0 Loop time of 1.46956 on 1 procs for 485 steps with 116 atoms 61.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.660778027 -128.669073637 -128.669073637 Force two-norm initial, final = 1.19334 5.77113e-05 Force max component initial, final = 1.1693 4.92802e-05 Final line search alpha, max atom move = 1 4.92802e-05 Iterations, force evaluations = 485 970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94015 | 0.94015 | 0.94015 | 0.0 | 63.97 Neigh | 0.28945 | 0.28945 | 0.28945 | 0.0 | 19.70 Comm | 0.076187 | 0.076187 | 0.076187 | 0.0 | 5.18 Output | 0.0001204 | 0.0001204 | 0.0001204 | 0.0 | 0.01 Modify | 0.00057006 | 0.00057006 | 0.00057006 | 0.0 | 0.04 Other | | 0.1631 | | | 11.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48319 ave 48319 max 48319 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48319 Ave neighs/atom = 416.543 Neighbor list builds = 150 Dangerous builds = 101 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 76353 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76353 -128.74875 -128.74875 -150.7809 4.4245163 3.615948 -460.38316 -128.74875 0 76400 -128.75862 -128.75862 9.0496848 -0.58459486 15.091731 12.641919 -128.75862 0 76500 -128.7591 -128.7591 -0.39661863 -1.8684761 1.6262681 -0.94764787 -128.7591 0 76600 -128.7591 -128.7591 0.15774494 0.22466681 0.25204967 -0.003481665 -128.7591 0 76700 -128.7591 -128.7591 0.011302326 -0.065854905 0.0055967062 0.094165177 -128.7591 0 76800 -128.7591 -128.7591 0.031929276 0.049454601 -0.012470729 0.058803956 -128.7591 0 76900 -128.7591 -128.7591 0.017496438 0.040044992 -0.0039714065 0.016415728 -128.7591 0 77000 -128.7591 -128.7591 0.014925317 0.0046716722 0.038795649 0.0013086283 -128.7591 0 77100 -128.7591 -128.7591 -0.00052681977 0.00030949641 -0.0016972894 -0.00019266629 -128.7591 0 77200 -128.7591 -128.7591 -0.00021060965 -0.00055492581 -0.0021981596 0.0021212564 -128.7591 0 77300 -128.7591 -128.7591 -0.00067256593 -0.00049505061 -0.00089511365 -0.00062753353 -128.7591 0 77400 -128.7591 -128.7591 -3.7446699e-06 5.709267e-06 2.491763e-05 -4.1860907e-05 -128.7591 0 77500 -128.7591 -128.7591 1.9246849e-08 2.2835708e-08 -4.110432e-10 3.5315882e-08 -128.7591 0 77519 -128.7591 -128.7591 -1.6406775e-08 -6.9689373e-08 -2.1089561e-08 4.1558609e-08 -128.7591 0 Loop time of 2.80244 on 1 procs for 1166 steps with 116 atoms 68.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.748752507 -128.759102583 -128.759102583 Force two-norm initial, final = 1.31743 2.48058e-10 Force max component initial, final = 1.29063 1.95233e-10 Final line search alpha, max atom move = 1 1.95233e-10 Iterations, force evaluations = 1166 2332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2341 | 2.2341 | 2.2341 | 0.0 | 79.72 Neigh | 0.15814 | 0.15814 | 0.15814 | 0.0 | 5.64 Comm | 0.15414 | 0.15414 | 0.15414 | 0.0 | 5.50 Output | 0.00028777 | 0.00028777 | 0.00028777 | 0.0 | 0.01 Modify | 0.017529 | 0.017529 | 0.017529 | 0.0 | 0.63 Other | | 0.2383 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48319 ave 48319 max 48319 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48319 Ave neighs/atom = 416.543 Neighbor list builds = 129 Dangerous builds = 92 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 77519 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77519 -128.84731 -128.84731 -165.36234 -8.7457897 7.4643127 -494.80555 -128.84731 0 77600 -128.85925 -128.85925 -22.865491 -51.980379 -16.515424 -0.10066941 -128.85925 0 77700 -128.85955 -128.85955 0.78933746 0.45577232 0.38819798 1.5240421 -128.85955 0 77800 -128.85955 -128.85955 0.04192577 -0.84248708 1.1143071 -0.14604272 -128.85955 0 77900 -128.85955 -128.85955 -0.038550532 0.039167165 -0.090215448 -0.064603314 -128.85955 0 78000 -128.85955 -128.85955 -0.21097173 -0.14530341 -0.090278208 -0.39733358 -128.85955 0 78100 -128.85955 -128.85955 0.087361684 0.069196721 0.09516149 0.097726841 -128.85955 0 78200 -128.85955 -128.85955 -0.045259405 -0.0067185526 0.12259825 -0.25165791 -128.85955 0 78300 -128.85955 -128.85955 -0.004021591 -0.0073068072 0.0064496765 -0.011207642 -128.85955 0 78400 -128.85955 -128.85955 -0.0013721096 0.001802002 -0.00057932411 -0.0053390069 -128.85955 0 78500 -128.85955 -128.85955 -0.00019495584 -0.00034026509 -2.4168666e-06 -0.00024218558 -128.85955 0 78600 -128.85955 -128.85955 -4.668581e-07 6.6826695e-07 -2.3069988e-06 2.3815753e-07 -128.85955 0 78700 -128.85955 -128.85955 -1.8819892e-08 4.7845952e-08 -2.9880751e-08 -7.4424878e-08 -128.85955 0 78764 -128.85955 -128.85955 1.6779205e-09 1.4353857e-09 5.1717996e-09 -1.5734237e-09 -128.85955 0 Loop time of 2.69223 on 1 procs for 1245 steps with 116 atoms 66.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.847313369 -128.859552988 -128.859552988 Force two-norm initial, final = 1.41621 1.71126e-11 Force max component initial, final = 1.38631 1.44818e-11 Final line search alpha, max atom move = 1 1.44818e-11 Iterations, force evaluations = 1245 2490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1035 | 2.1035 | 2.1035 | 0.0 | 78.13 Neigh | 0.18831 | 0.18831 | 0.18831 | 0.0 | 6.99 Comm | 0.099122 | 0.099122 | 0.099122 | 0.0 | 3.68 Output | 0.00027275 | 0.00027275 | 0.00027275 | 0.0 | 0.01 Modify | 0.0013154 | 0.0013154 | 0.0013154 | 0.0 | 0.05 Other | | 0.2997 | | | 11.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48379 ave 48379 max 48379 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48379 Ave neighs/atom = 417.06 Neighbor list builds = 146 Dangerous builds = 90 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 78764 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78764 -128.95397 -128.95397 -173.72886 -24.731969 15.699098 -512.15371 -128.95397 0 78800 -128.9667 -128.9667 -3.4742476 -2.2845378 -8.1917218 0.053516727 -128.9667 0 78900 -128.96738 -128.96738 -0.23576826 -7.1726872 2.0758086 4.3895738 -128.96738 0 79000 -128.96741 -128.96741 -0.24491394 -0.42813182 0.82033847 -1.1269485 -128.96741 0 79100 -128.96741 -128.96741 -0.022676187 0.25965001 0.096585359 -0.42426393 -128.96741 0 79200 -128.96741 -128.96741 -0.13547276 -0.24625286 -0.2912847 0.13111927 -128.96741 0 79300 -128.96741 -128.96741 -0.022887244 -0.03590314 -0.016571771 -0.01618682 -128.96741 0 79400 -128.96741 -128.96741 -0.0027631363 -0.015627808 0.013957538 -0.0066191388 -128.96741 0 79500 -128.96741 -128.96741 -0.0026943926 0.0044933724 -0.013053428 0.00047687813 -128.96741 0 79600 -128.96741 -128.96741 -0.00028363234 -0.00027184916 -0.00022580762 -0.00035324024 -128.96741 0 79678 -128.96741 -128.96741 -2.3658318e-05 -2.2128076e-05 -1.7171169e-05 -3.167571e-05 -128.96741 0 Loop time of 2.20975 on 1 procs for 914 steps with 116 atoms 61.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.95396514 -128.967410522 -128.967410522 Force two-norm initial, final = 1.46796 1.18529e-07 Force max component initial, final = 1.43401 8.86977e-08 Final line search alpha, max atom move = 1 8.86977e-08 Iterations, force evaluations = 914 1828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7649 | 1.7649 | 1.7649 | 0.0 | 79.87 Neigh | 0.12587 | 0.12587 | 0.12587 | 0.0 | 5.70 Comm | 0.091903 | 0.091903 | 0.091903 | 0.0 | 4.16 Output | 0.00020385 | 0.00020385 | 0.00020385 | 0.0 | 0.01 Modify | 0.00097728 | 0.00097728 | 0.00097728 | 0.0 | 0.04 Other | | 0.2259 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48411 ave 48411 max 48411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48411 Ave neighs/atom = 417.336 Neighbor list builds = 142 Dangerous builds = 102 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 79678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79678 -129.06352 -129.06352 -175.59809 -47.182195 26.164873 -505.77694 -129.06352 0 79700 -129.07499 -129.07499 22.202273 54.032497 50.279296 -37.704973 -129.07499 0 79800 -129.07676 -129.07676 -0.83494789 13.06943 -2.8151069 -12.759167 -129.07676 0 79900 -129.07684 -129.07684 1.2061933 3.4919559 -0.81559212 0.94221626 -129.07684 0 80000 -129.07685 -129.07685 0.24823935 0.10799113 0.37743128 0.25929566 -129.07685 0 80100 -129.07685 -129.07685 0.25062769 0.18858104 0.063763394 0.49953862 -129.07685 0 80200 -129.07685 -129.07685 -0.047163274 -0.093986771 0.058983755 -0.10648681 -129.07685 0 80300 -129.07685 -129.07685 -0.018535769 0.10506182 -0.26944616 0.10877703 -129.07685 0 80400 -129.07685 -129.07685 0.0095858281 -0.0016023928 -0.049665387 0.080025263 -129.07685 0 80500 -129.07685 -129.07685 4.8951024e-06 -0.00014882593 -7.839051e-05 0.00024190175 -129.07685 0 80525 -129.07685 -129.07685 -9.7610602e-08 7.8366064e-05 -0.00012086488 4.2205985e-05 -129.07685 0 Loop time of 2.15851 on 1 procs for 847 steps with 116 atoms 66.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.063517112 -129.076847362 -129.076847362 Force two-norm initial, final = 1.45531 5.37559e-07 Force max component initial, final = 1.41525 3.37995e-07 Final line search alpha, max atom move = 1 3.37995e-07 Iterations, force evaluations = 847 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.501 | 1.501 | 1.501 | 0.0 | 69.54 Neigh | 0.40815 | 0.40815 | 0.40815 | 0.0 | 18.91 Comm | 0.055287 | 0.055287 | 0.055287 | 0.0 | 2.56 Output | 0.00023437 | 0.00023437 | 0.00023437 | 0.0 | 0.01 Modify | 0.00097799 | 0.00097799 | 0.00097799 | 0.0 | 0.05 Other | | 0.1929 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48441 ave 48441 max 48441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48441 Ave neighs/atom = 417.595 Neighbor list builds = 162 Dangerous builds = 110 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 80525 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80525 -129.16715 -129.16715 -161.95727 -73.05523 45.527431 -458.34401 -129.16715 0 80600 -129.1778 -129.1778 -14.739997 -24.639199 -0.35598818 -19.224802 -129.1778 0 80700 -129.17829 -129.17829 -0.50285539 -0.84646833 -0.21905518 -0.44304265 -129.17829 0 80800 -129.17831 -129.17831 0.2435834 -0.064445182 0.47562231 0.31957309 -129.17831 0 80900 -129.17832 -129.17832 -1.1154141 0.11416969 -2.4696327 -0.99077935 -129.17832 0 81000 -129.17832 -129.17832 -0.0106114 0.10035904 -0.051758776 -0.080434465 -129.17832 0 81072 -129.17832 -129.17832 -0.00045872663 -0.00033615254 -7.4856611e-06 -0.0010325417 -129.17832 0 Loop time of 1.4062 on 1 procs for 547 steps with 116 atoms 74.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.16714658 -129.178316065 -129.178316065 Force two-norm initial, final = 1.33405 7.67287e-06 Force max component initial, final = 1.28174 2.88781e-06 Final line search alpha, max atom move = 1 2.88781e-06 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87026 | 0.87026 | 0.87026 | 0.0 | 61.89 Neigh | 0.35336 | 0.35336 | 0.35336 | 0.0 | 25.13 Comm | 0.07148 | 0.07148 | 0.07148 | 0.0 | 5.08 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.01 Modify | 0.0006566 | 0.0006566 | 0.0006566 | 0.0 | 0.05 Other | | 0.1103 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48505 ave 48505 max 48505 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48505 Ave neighs/atom = 418.147 Neighbor list builds = 198 Dangerous builds = 141 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 81072 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81072 -129.2525 -129.2525 -133.55138 -100.75907 68.79508 -368.69016 -129.2525 0 81100 -129.25874 -129.25874 11.72304 -2.3013558 -0.36071178 37.831189 -129.25874 0 81200 -129.25955 -129.25955 -6.2598049 -15.971401 -1.0476565 -1.760357 -129.25955 0 81300 -129.25961 -129.25961 0.20961816 0.4147421 -0.060719106 0.2748315 -129.25961 0 81400 -129.25961 -129.25961 -0.25184386 -0.61668814 0.14637398 -0.28521743 -129.25961 0 81499 -129.25961 -129.25961 -0.0003251859 0.0028029653 -0.0046774456 0.00089892264 -129.25961 0 Loop time of 0.991847 on 1 procs for 427 steps with 116 atoms 84.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.252500856 -129.259613578 -129.259613578 Force two-norm initial, final = 1.109 3.16323e-05 Force max component initial, final = 1.03047 1.30657e-05 Final line search alpha, max atom move = 1 1.30657e-05 Iterations, force evaluations = 427 854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67221 | 0.67221 | 0.67221 | 0.0 | 67.77 Neigh | 0.19558 | 0.19558 | 0.19558 | 0.0 | 19.72 Comm | 0.035609 | 0.035609 | 0.035609 | 0.0 | 3.59 Output | 9.7752e-05 | 9.7752e-05 | 9.7752e-05 | 0.0 | 0.01 Modify | 0.00049543 | 0.00049543 | 0.00049543 | 0.0 | 0.05 Other | | 0.08786 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48545 ave 48545 max 48545 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48545 Ave neighs/atom = 418.491 Neighbor list builds = 190 Dangerous builds = 138 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 81499 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81499 -129.30698 -129.30698 -86.355742 -126.52158 96.479687 -229.02533 -129.30698 0 81500 -129.30714 -129.30714 47.06828 21.446398 97.19235 22.566091 -129.30714 0 81600 -129.30967 -129.30967 1.5022729 1.465548 1.7495994 1.2916714 -129.30967 0 81700 -129.30971 -129.30971 0.50490023 -0.18471735 1.1807644 0.51865368 -129.30971 0 81800 -129.30971 -129.30971 0.098140703 -0.3118591 0.07321273 0.53306847 -129.30971 0 81900 -129.30971 -129.30971 0.038242524 0.009766327 0.061234962 0.043726284 -129.30971 0 82000 -129.30971 -129.30971 -0.042166187 -0.0246574 -0.067439943 -0.034401219 -129.30971 0 82100 -129.30971 -129.30971 -0.0097485671 -0.025676775 0.014286829 -0.017855756 -129.30971 0 82200 -129.30971 -129.30971 -0.0012007882 -0.011041125 -0.00029676918 0.0077355293 -129.30971 0 82300 -129.30971 -129.30971 4.9868157e-05 0.00023154157 0.00071556094 -0.00079749804 -129.30971 0 82400 -129.30971 -129.30971 -2.8295202e-06 -2.2788879e-06 -3.0104147e-06 -3.199258e-06 -129.30971 0 82494 -129.30971 -129.30971 -2.6343474e-09 -5.6197809e-09 -3.6861443e-09 1.4028829e-09 -129.30971 0 Loop time of 1.68938 on 1 procs for 995 steps with 116 atoms 92.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.306976422 -129.309713296 -129.309713296 Force two-norm initial, final = 0.792146 4.24927e-11 Force max component initial, final = 0.639848 1.56992e-11 Final line search alpha, max atom move = 1 1.56992e-11 Iterations, force evaluations = 995 1990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3343 | 1.3343 | 1.3343 | 0.0 | 78.98 Neigh | 0.12034 | 0.12034 | 0.12034 | 0.0 | 7.12 Comm | 0.058675 | 0.058675 | 0.058675 | 0.0 | 3.47 Output | 0.00023103 | 0.00023103 | 0.00023103 | 0.0 | 0.01 Modify | 0.0011659 | 0.0011659 | 0.0011659 | 0.0 | 0.07 Other | | 0.1747 | | | 10.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48537 ave 48537 max 48537 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48537 Ave neighs/atom = 418.422 Neighbor list builds = 122 Dangerous builds = 81 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 82494 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82494 -129.32392 -129.32392 -24.954456 -129.79209 121.53553 -66.606811 -129.32392 0 82500 -129.32416 -129.32416 -33.923855 -46.994254 -46.972467 -7.8048452 -129.32416 0 82600 -129.32423 -129.32423 0.059746942 0.029748758 0.0057656169 0.14372645 -129.32423 0 82700 -129.32423 -129.32423 0.039346542 -0.018702006 -0.013027035 0.14976867 -129.32423 0 82800 -129.32423 -129.32423 0.16469848 0.06105424 0.24077419 0.192267 -129.32423 0 82900 -129.32423 -129.32423 -0.00017518556 0.0033742851 -0.0045674925 0.00066765069 -129.32423 0 83000 -129.32423 -129.32423 0.00067128952 0.0048471237 -0.0011408017 -0.0016924535 -129.32423 0 83100 -129.32423 -129.32423 1.4607344e-06 -8.889291e-06 5.6387698e-06 7.6327244e-06 -129.32423 0 83200 -129.32423 -129.32423 1.010726e-06 1.2161095e-06 1.5180818e-06 2.9798659e-07 -129.32423 0 83300 -129.32423 -129.32423 2.1775626e-08 2.2550148e-08 1.0382148e-08 3.2394582e-08 -129.32423 0 83317 -129.32423 -129.32423 8.2098904e-09 8.2574991e-09 9.2076639e-09 7.1645083e-09 -129.32423 0 Loop time of 2.09575 on 1 procs for 823 steps with 116 atoms 55.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.323918583 -129.324232937 -129.324232937 Force two-norm initial, final = 0.532033 5.63725e-11 Force max component initial, final = 0.362522 2.57091e-11 Final line search alpha, max atom move = 1 2.57091e-11 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7389 | 1.7389 | 1.7389 | 0.0 | 82.97 Neigh | 0.045802 | 0.045802 | 0.045802 | 0.0 | 2.19 Comm | 0.11001 | 0.11001 | 0.11001 | 0.0 | 5.25 Output | 0.00021458 | 0.00021458 | 0.00021458 | 0.0 | 0.01 Modify | 0.00088692 | 0.00088692 | 0.00088692 | 0.0 | 0.04 Other | | 0.2 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48537 ave 48537 max 48537 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48537 Ave neighs/atom = 418.422 Neighbor list builds = 44 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 83317 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83317 -129.30844 -129.30844 27.699404 5.2316452 4.0041156 73.862452 -129.30844 0 83400 -129.3087 -129.3087 1.9958301 6.833526 6.4858913 -7.3319268 -129.3087 0 83500 -129.30871 -129.30871 0.16938369 0.45842463 0.13780636 -0.088079921 -129.30871 0 83600 -129.30871 -129.30871 -0.044396004 0.24122637 -0.0037225015 -0.37069188 -129.30871 0 83700 -129.30871 -129.30871 -0.014615674 -0.011184439 0.0035026516 -0.036165236 -129.30871 0 83800 -129.30871 -129.30871 -0.045426296 -0.075739804 -0.027332604 -0.033206479 -129.30871 0 83900 -129.30871 -129.30871 -0.0030910112 -0.0084727989 0.007129585 -0.0079298196 -129.30871 0 84000 -129.30871 -129.30871 -0.00034550183 -0.0025096059 0.00080548933 0.00066761103 -129.30871 0 84100 -129.30871 -129.30871 -5.4616849e-05 -7.2042329e-05 -3.4893242e-05 -5.6914977e-05 -129.30871 0 84200 -129.30871 -129.30871 1.3179265e-07 1.7185214e-06 1.0076584e-06 -2.3308019e-06 -129.30871 0 84300 -129.30871 -129.30871 1.4573024e-08 4.79194e-08 -1.5630636e-09 -2.6372658e-09 -129.30871 0 84400 -129.30871 -129.30871 1.1236589e-09 3.9405608e-09 -1.5784221e-09 1.0088382e-09 -129.30871 0 84479 -129.30871 -129.30871 -3.64327e-09 -4.3196828e-09 -1.5184975e-09 -5.0916297e-09 -129.30871 0 Loop time of 2.53666 on 1 procs for 1162 steps with 116 atoms 64.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.308443974 -129.308707143 -129.308707143 Force two-norm initial, final = 0.212389 1.93154e-11 Force max component initial, final = 0.206291 1.42201e-11 Final line search alpha, max atom move = 1 1.42201e-11 Iterations, force evaluations = 1162 2324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1006 | 2.1006 | 2.1006 | 0.0 | 82.81 Neigh | 0.077382 | 0.077382 | 0.077382 | 0.0 | 3.05 Comm | 0.096099 | 0.096099 | 0.096099 | 0.0 | 3.79 Output | 0.00025535 | 0.00025535 | 0.00025535 | 0.0 | 0.01 Modify | 0.0012512 | 0.0012512 | 0.0012512 | 0.0 | 0.05 Other | | 0.2611 | | | 10.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48537 ave 48537 max 48537 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48537 Ave neighs/atom = 418.422 Neighbor list builds = 54 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 84479 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84479 -129.28858 -129.28858 35.139962 -121.11165 131.28308 95.248456 -129.28858 0 84500 -129.28904 -129.28904 1.6114508 1.6435917 1.5358932 1.6548675 -129.28904 0 84600 -129.2891 -129.2891 0.63771043 1.8924943 0.60788518 -0.58724817 -129.2891 0 84700 -129.2891 -129.2891 0.091506616 0.45824377 -0.50191698 0.31819306 -129.2891 0 84800 -129.2891 -129.2891 -0.0005988181 -0.0002837392 -0.00031115892 -0.0012015562 -129.2891 0 84900 -129.2891 -129.2891 4.998877e-06 2.544953e-06 3.5447153e-06 8.9069628e-06 -129.2891 0 85000 -129.2891 -129.2891 -8.6743375e-09 -1.2421815e-08 -7.3360517e-09 -6.2651457e-09 -129.2891 0 85026 -129.2891 -129.2891 -5.0394966e-09 7.1546215e-08 1.7450281e-08 -1.0411499e-07 -129.2891 0 Loop time of 1.35599 on 1 procs for 547 steps with 116 atoms 66.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.288584379 -129.289101897 -129.289101897 Force two-norm initial, final = 0.568625 3.56989e-10 Force max component initial, final = 0.366688 2.90795e-10 Final line search alpha, max atom move = 1 2.90795e-10 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0736 | 1.0736 | 1.0736 | 0.0 | 79.17 Neigh | 0.057581 | 0.057581 | 0.057581 | 0.0 | 4.25 Comm | 0.078479 | 0.078479 | 0.078479 | 0.0 | 5.79 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.01 Modify | 0.00064826 | 0.00064826 | 0.00064826 | 0.0 | 0.05 Other | | 0.1455 | | | 10.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48545 ave 48545 max 48545 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48545 Ave neighs/atom = 418.491 Neighbor list builds = 60 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 85026 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85026 -129.24957 -129.24957 73.840475 -103.64646 134.45134 190.71655 -129.24957 0 85100 -129.25122 -129.25122 0.53207963 0.68314555 1.2837278 -0.37063445 -129.25122 0 85200 -129.25126 -129.25126 0.043247829 0.21652804 -0.078618162 -0.0081663969 -129.25126 0 85300 -129.25126 -129.25126 0.23451014 -0.38891089 0.55084279 0.54159851 -129.25126 0 85400 -129.25126 -129.25126 -0.034215026 -0.019446163 -0.041406523 -0.041792392 -129.25126 0 85500 -129.25126 -129.25126 -2.7285595e-07 9.3135492e-05 -2.0387605e-06 -9.1915299e-05 -129.25126 0 85600 -129.25126 -129.25126 1.5858577e-06 2.0395809e-06 3.5720701e-06 -8.5407801e-07 -129.25126 0 85693 -129.25126 -129.25126 3.9458418e-08 1.0588178e-07 6.8183391e-09 5.67513e-09 -129.25126 0 Loop time of 1.59092 on 1 procs for 667 steps with 116 atoms 78.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.249567275 -129.251259469 -129.251259469 Force two-norm initial, final = 0.723038 3.42688e-10 Force max component initial, final = 0.532742 2.95893e-10 Final line search alpha, max atom move = 1 2.95893e-10 Iterations, force evaluations = 667 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.148 | 1.148 | 1.148 | 0.0 | 72.16 Neigh | 0.17523 | 0.17523 | 0.17523 | 0.0 | 11.01 Comm | 0.068942 | 0.068942 | 0.068942 | 0.0 | 4.33 Output | 0.00023174 | 0.00023174 | 0.00023174 | 0.0 | 0.01 Modify | 0.00089192 | 0.00089192 | 0.00089192 | 0.0 | 0.06 Other | | 0.1976 | | | 12.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48545 ave 48545 max 48545 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48545 Ave neighs/atom = 418.491 Neighbor list builds = 114 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 85693 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85693 -129.20395 -129.20395 88.475574 -87.170006 120.51766 232.07907 -129.20395 0 85700 -129.20558 -129.20558 19.118426 15.883243 31.003889 10.468145 -129.20558 0 85800 -129.20631 -129.20631 -0.1289579 0.015951153 -1.7456713 1.3428464 -129.20631 0 85900 -129.20631 -129.20631 -0.31929372 -0.5107263 0.16063667 -0.60779152 -129.20631 0 86000 -129.20631 -129.20631 -0.013008069 0.23005299 -0.14133842 -0.12773878 -129.20631 0 86100 -129.20631 -129.20631 -0.0014477571 -0.002683477 -0.003174194 0.0015143996 -129.20631 0 86200 -129.20631 -129.20631 -3.0462866e-05 -5.0320249e-05 -7.4531009e-05 3.3462659e-05 -129.20631 0 86300 -129.20631 -129.20631 -3.4715043e-07 -1.9151299e-06 -5.7663881e-07 1.4503174e-06 -129.20631 0 86399 -129.20631 -129.20631 1.021452e-09 6.9881332e-10 1.2547568e-09 1.1107858e-09 -129.20631 0 Loop time of 2.08615 on 1 procs for 706 steps with 116 atoms 56.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.203948406 -129.206314353 -129.206314353 Force two-norm initial, final = 0.783211 1.52083e-11 Force max component initial, final = 0.648408 3.50607e-12 Final line search alpha, max atom move = 1 3.50607e-12 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5623 | 1.5623 | 1.5623 | 0.0 | 74.89 Neigh | 0.20109 | 0.20109 | 0.20109 | 0.0 | 9.64 Comm | 0.075989 | 0.075989 | 0.075989 | 0.0 | 3.64 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.01 Modify | 0.0008862 | 0.0008862 | 0.0008862 | 0.0 | 0.04 Other | | 0.2457 | | | 11.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48521 ave 48521 max 48521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48521 Ave neighs/atom = 418.284 Neighbor list builds = 82 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 86399 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86399 -129.16006 -129.16006 86.676965 -70.178261 102.10602 228.10313 -129.16006 0 86400 -129.16019 -129.16019 -55.968039 -88.611381 -38.652219 -40.640516 -129.16019 0 86500 -129.16229 -129.16229 -1.1967431 -5.541129 3.3163889 -1.365489 -129.16229 0 86600 -129.16232 -129.16232 -0.39563017 1.9862394 -2.1393355 -1.0337945 -129.16232 0 86700 -129.16232 -129.16232 0.096380247 -0.12658942 -0.37961594 0.79534609 -129.16232 0 86784 -129.16232 -129.16232 -0.008222412 -0.019570691 -0.019861983 0.014765438 -129.16232 0 Loop time of 1.36363 on 1 procs for 385 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.160060841 -129.162321969 -129.162321969 Force two-norm initial, final = 0.738742 9.55257e-05 Force max component initial, final = 0.63745 5.55142e-05 Final line search alpha, max atom move = 1 5.55142e-05 Iterations, force evaluations = 385 770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97266 | 0.97266 | 0.97266 | 0.0 | 71.33 Neigh | 0.22127 | 0.22127 | 0.22127 | 0.0 | 16.23 Comm | 0.091633 | 0.091633 | 0.091633 | 0.0 | 6.72 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.01 Modify | 0.00047803 | 0.00047803 | 0.00047803 | 0.0 | 0.04 Other | | 0.07749 | | | 5.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48489 ave 48489 max 48489 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48489 Ave neighs/atom = 418.009 Neighbor list builds = 114 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 86784 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86784 -129.12272 -129.12272 72.008989 -55.064186 78.530147 192.56101 -129.12272 0 86800 -129.12405 -129.12405 9.0639181 21.359644 12.739426 -6.9073163 -129.12405 0 86900 -129.12437 -129.12437 -0.8012379 -1.4201532 -0.19312797 -0.79043257 -129.12437 0 87000 -129.12438 -129.12438 -0.54635611 0.41143438 -1.2099886 -0.84051412 -129.12438 0 87100 -129.12438 -129.12438 0.40454304 0.48971411 1.1574228 -0.43350782 -129.12438 0 87200 -129.12438 -129.12438 0.030465787 0.10597352 -0.041301061 0.026724901 -129.12438 0 87300 -129.12438 -129.12438 0.030439086 0.0076575114 0.26734209 -0.18368234 -129.12438 0 87400 -129.12438 -129.12438 0.060782155 0.041007563 0.03880626 0.10253264 -129.12438 0 87500 -129.12438 -129.12438 -0.022690021 -0.020231489 -0.023675463 -0.024163112 -129.12438 0 87600 -129.12438 -129.12438 -3.3290951e-05 0.00024141164 4.3675051e-05 -0.00038495954 -129.12438 0 87700 -129.12438 -129.12438 -7.8185953e-06 -1.5702623e-05 1.6278514e-06 -9.3810147e-06 -129.12438 0 87800 -129.12438 -129.12438 -3.2479254e-07 -4.2900647e-06 -1.0563406e-06 4.3720277e-06 -129.12438 0 87900 -129.12438 -129.12438 1.1445781e-08 2.9870214e-08 -9.5273525e-09 1.3994482e-08 -129.12438 0 87920 -129.12438 -129.12438 -5.1768281e-09 -6.4546028e-09 -3.555652e-09 -5.5202295e-09 -129.12438 0 Loop time of 2.9761 on 1 procs for 1136 steps with 116 atoms 59.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.122718597 -129.124377303 -129.124377303 Force two-norm initial, final = 0.613145 3.22164e-11 Force max component initial, final = 0.538252 1.80473e-11 Final line search alpha, max atom move = 1 1.80473e-11 Iterations, force evaluations = 1136 2272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2615 | 2.2615 | 2.2615 | 0.0 | 75.99 Neigh | 0.28565 | 0.28565 | 0.28565 | 0.0 | 9.60 Comm | 0.078813 | 0.078813 | 0.078813 | 0.0 | 2.65 Output | 0.00031209 | 0.00031209 | 0.00031209 | 0.0 | 0.01 Modify | 0.0013335 | 0.0013335 | 0.0013335 | 0.0 | 0.04 Other | | 0.3485 | | | 11.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48481 ave 48481 max 48481 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48481 Ave neighs/atom = 417.94 Neighbor list builds = 112 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 87920 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87920 -129.09438 -129.09438 55.696888 -36.9658 56.582551 147.47391 -129.09438 0 88000 -129.09534 -129.09534 -0.49100616 0.51565971 0.59839989 -2.5870781 -129.09534 0 88100 -129.09535 -129.09535 0.97197135 1.9701815 1.4957604 -0.55002784 -129.09535 0 88200 -129.09535 -129.09535 -0.046342307 0.3711949 -0.21200344 -0.29821838 -129.09535 0 88300 -129.09535 -129.09535 -0.12014616 -0.62852316 0.0027456518 0.26533904 -129.09535 0 88400 -129.09535 -129.09535 -0.0074537457 -0.0093588462 -0.0088297892 -0.0041726016 -129.09535 0 88500 -129.09535 -129.09535 -0.0045265726 0.00076192002 -0.02966983 0.015328192 -129.09535 0 88600 -129.09535 -129.09535 -0.001052007 -0.0011099262 -0.0013233905 -0.00072270428 -129.09535 0 88700 -129.09535 -129.09535 2.8644946e-05 -0.00040698012 -4.7224783e-05 0.00054013974 -129.09535 0 88745 -129.09535 -129.09535 -0.00039198775 0.00018265588 -0.0010584672 -0.00030015192 -129.09535 0 Loop time of 1.81684 on 1 procs for 825 steps with 116 atoms 66.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.094381117 -129.095353609 -129.095353609 Force two-norm initial, final = 0.462595 3.1275e-06 Force max component initial, final = 0.412306 2.95964e-06 Final line search alpha, max atom move = 1 2.95964e-06 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4753 | 1.4753 | 1.4753 | 0.0 | 81.20 Neigh | 0.11862 | 0.11862 | 0.11862 | 0.0 | 6.53 Comm | 0.069178 | 0.069178 | 0.069178 | 0.0 | 3.81 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.01 Modify | 0.00090933 | 0.00090933 | 0.00090933 | 0.0 | 0.05 Other | | 0.1527 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48497 ave 48497 max 48497 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48497 Ave neighs/atom = 418.078 Neighbor list builds = 80 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 88745 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88745 -129.07655 -129.07655 36.661678 -23.151479 37.540088 95.596424 -129.07655 0 88800 -129.07694 -129.07694 -0.34627511 -4.5805441 -0.37593797 3.9176567 -129.07694 0 88900 -129.07696 -129.07696 -0.50526773 -0.99949659 -0.23029526 -0.28601135 -129.07696 0 89000 -129.07696 -129.07696 -0.10724082 0.0067507875 -0.17192157 -0.15655167 -129.07696 0 89100 -129.07696 -129.07696 -0.055887766 -0.080363956 -0.073059374 -0.014239966 -129.07696 0 89200 -129.07696 -129.07696 -0.0020152129 -0.0093795007 0.0013726946 0.0019611675 -129.07696 0 89300 -129.07696 -129.07696 -0.00095268489 -0.0015047598 -0.00042594464 -0.00092735025 -129.07696 0 89400 -129.07696 -129.07696 -0.00038916856 0.00079207837 -0.0021772599 0.00021767584 -129.07696 0 89500 -129.07696 -129.07696 -0.00020752446 -0.00033905372 -0.00030777928 2.4259635e-05 -129.07696 0 89600 -129.07696 -129.07696 -2.9429326e-07 -2.8725213e-07 -2.7897988e-07 -3.1664777e-07 -129.07696 0 89672 -129.07696 -129.07696 4.4546895e-10 1.8408706e-09 8.2276201e-10 -1.3272258e-09 -129.07696 0 Loop time of 2.66118 on 1 procs for 927 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.076554852 -129.076956549 -129.076956549 Force two-norm initial, final = 0.299993 1.05972e-11 Force max component initial, final = 0.26731 5.14821e-12 Final line search alpha, max atom move = 1 5.14821e-12 Iterations, force evaluations = 927 1854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1154 | 2.1154 | 2.1154 | 0.0 | 79.49 Neigh | 0.17347 | 0.17347 | 0.17347 | 0.0 | 6.52 Comm | 0.048594 | 0.048594 | 0.048594 | 0.0 | 1.83 Output | 0.00021219 | 0.00021219 | 0.00021219 | 0.0 | 0.01 Modify | 0.0010231 | 0.0010231 | 0.0010231 | 0.0 | 0.04 Other | | 0.3224 | | | 12.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48537 ave 48537 max 48537 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48537 Ave neighs/atom = 418.422 Neighbor list builds = 64 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 89672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89672 -129.06981 -129.06981 12.732084 -10.273696 12.77879 35.69116 -129.06981 0 89700 -129.06987 -129.06987 2.9372034 4.6274242 1.6863053 2.4978807 -129.06987 0 89800 -129.06987 -129.06987 0.17007698 -0.12157544 -0.75716707 1.3889734 -129.06987 0 89900 -129.06987 -129.06987 -0.02376791 -0.33600788 0.60156239 -0.33685824 -129.06987 0 90000 -129.06987 -129.06987 -0.14189926 -0.34907867 0.10830503 -0.18492415 -129.06987 0 90100 -129.06987 -129.06987 0.13497619 0.1365542 -0.12488614 0.39326049 -129.06987 0 90200 -129.06987 -129.06987 -0.033738749 -0.058429059 -0.1283127 0.08552551 -129.06987 0 90300 -129.06987 -129.06987 -0.0039532006 0.034067486 -0.040582755 -0.005344332 -129.06987 0 90400 -129.06987 -129.06987 -0.016103169 -0.0016177915 -0.012424769 -0.034266945 -129.06987 0 90500 -129.06987 -129.06987 -1.9157809e-05 0.00030689145 -0.00010288058 -0.00026148431 -129.06987 0 90600 -129.06987 -129.06987 -1.2245054e-07 2.0487781e-06 -2.2424331e-06 -1.7369655e-07 -129.06987 0 90609 -129.06987 -129.06987 2.933884e-07 2.0388094e-07 4.2618816e-07 2.500961e-07 -129.06987 0 Loop time of 2.64106 on 1 procs for 937 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.069813083 -129.069872796 -129.069872796 Force two-norm initial, final = 0.112085 1.77675e-09 Force max component initial, final = 0.0998114 1.19189e-09 Final line search alpha, max atom move = 1 1.19189e-09 Iterations, force evaluations = 937 1874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2245 | 2.2245 | 2.2245 | 0.0 | 84.23 Neigh | 0.07036 | 0.07036 | 0.07036 | 0.0 | 2.66 Comm | 0.059427 | 0.059427 | 0.059427 | 0.0 | 2.25 Output | 0.00024915 | 0.00024915 | 0.00024915 | 0.0 | 0.01 Modify | 0.0010202 | 0.0010202 | 0.0010202 | 0.0 | 0.04 Other | | 0.2855 | | | 10.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48520 ave 48520 max 48520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48520 Ave neighs/atom = 418.276 Neighbor list builds = 32 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 90609 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90609 -129.07426 -129.07426 -8.5731273 3.7053993 -7.8873715 -21.53741 -129.07426 0 90700 -129.07428 -129.07428 -0.10022472 0.12100174 -1.2601187 0.83844276 -129.07428 0 90800 -129.07428 -129.07428 -0.050354667 0.050148408 -0.24177085 0.040558437 -129.07428 0 90900 -129.07428 -129.07428 -0.20081499 -0.00023343441 -0.56845262 -0.033758915 -129.07428 0 91000 -129.07428 -129.07428 0.070692664 0.073132881 0.058043556 0.080901555 -129.07428 0 91100 -129.07428 -129.07428 0.0028436624 0.004520773 0.00066136895 0.0033488453 -129.07428 0 91200 -129.07428 -129.07428 1.2371311e-06 -4.8321655e-06 9.894455e-07 7.5541134e-06 -129.07428 0 91295 -129.07428 -129.07428 -2.5264147e-08 -1.748784e-07 2.129917e-07 -1.1390574e-07 -129.07428 0 Loop time of 1.93742 on 1 procs for 686 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.074262658 -129.0742832 -129.0742832 Force two-norm initial, final = 0.0662152 9.08081e-10 Force max component initial, final = 0.0602323 5.95647e-10 Final line search alpha, max atom move = 1 5.95647e-10 Iterations, force evaluations = 686 1372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6469 | 1.6469 | 1.6469 | 0.0 | 85.00 Neigh | 0.054566 | 0.054566 | 0.054566 | 0.0 | 2.82 Comm | 0.059071 | 0.059071 | 0.059071 | 0.0 | 3.05 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.01 Modify | 0.00072002 | 0.00072002 | 0.00072002 | 0.0 | 0.04 Other | | 0.176 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48608 ave 48608 max 48608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48608 Ave neighs/atom = 419.034 Neighbor list builds = 26 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 91295 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91295 -129.0898 -129.0898 -29.105468 18.515785 -28.136317 -77.695871 -129.0898 0 91300 -129.08996 -129.08996 26.306455 83.728914 37.933388 -42.742938 -129.08996 0 91400 -129.09007 -129.09007 -3.4094684 -2.8294816 -5.4659345 -1.9329891 -129.09007 0 91500 -129.09008 -129.09008 0.32920878 0.10759888 0.38466251 0.49536494 -129.09008 0 91600 -129.09008 -129.09008 -0.18365603 -0.17448707 -0.25571936 -0.12076165 -129.09008 0 91700 -129.09008 -129.09008 0.0030509134 -0.0033737508 0.012269601 0.00025688986 -129.09008 0 91800 -129.09008 -129.09008 0.00049424475 -0.00066388368 0.0037643506 -0.0016177327 -129.09008 0 91900 -129.09008 -129.09008 0.00034538352 -0.0018224922 0.00043964605 0.0024189967 -129.09008 0 92000 -129.09008 -129.09008 7.1263638e-07 -0.00010741524 -8.7871904e-05 0.00019742505 -129.09008 0 92100 -129.09008 -129.09008 1.5249142e-08 -4.3266165e-08 5.1853937e-08 3.7159655e-08 -129.09008 0 92168 -129.09008 -129.09008 -2.6788792e-09 -2.5560524e-09 -2.3233061e-09 -3.1572791e-09 -129.09008 0 Loop time of 2.59808 on 1 procs for 873 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.089802841 -129.090077987 -129.090077987 Force two-norm initial, final = 0.241348 1.70107e-11 Force max component initial, final = 0.217281 8.82964e-12 Final line search alpha, max atom move = 1 8.82964e-12 Iterations, force evaluations = 873 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0493 | 2.0493 | 2.0493 | 0.0 | 78.88 Neigh | 0.20078 | 0.20078 | 0.20078 | 0.0 | 7.73 Comm | 0.11933 | 0.11933 | 0.11933 | 0.0 | 4.59 Output | 0.00021338 | 0.00021338 | 0.00021338 | 0.0 | 0.01 Modify | 0.00098825 | 0.00098825 | 0.00098825 | 0.0 | 0.04 Other | | 0.2275 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48604 ave 48604 max 48604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48604 Ave neighs/atom = 419 Neighbor list builds = 80 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 92168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92168 -129.11595 -129.11595 -47.261002 34.026761 -47.975789 -127.83398 -129.11595 0 92200 -129.11664 -129.11664 -1.137943 -0.66135224 -0.093201008 -2.6592758 -129.11664 0 92300 -129.11672 -129.11672 -0.52681092 -0.11660406 -0.29839599 -1.1654327 -129.11672 0 92400 -129.11672 -129.11672 -0.35411716 -0.38992337 -0.42189719 -0.25053093 -129.11672 0 92500 -129.11672 -129.11672 0.0057341852 -0.0094943654 0.019818101 0.0068788201 -129.11672 0 92600 -129.11672 -129.11672 0.0063970459 0.0078599261 0.012542418 -0.0012112066 -129.11672 0 92700 -129.11672 -129.11672 0.0048443427 0.0027952559 0.0069112689 0.0048265034 -129.11672 0 92800 -129.11672 -129.11672 0.0044489561 0.0046486084 0.0054266939 0.0032715659 -129.11672 0 92900 -129.11672 -129.11672 -0.00088462513 -0.0010184482 0.00012988341 -0.0017653106 -129.11672 0 92928 -129.11672 -129.11672 -0.00013874639 -0.00026241666 -0.00054620069 0.00039237819 -129.11672 0 Loop time of 1.87815 on 1 procs for 760 steps with 116 atoms 59.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.11594791 -129.116719642 -129.116719642 Force two-norm initial, final = 0.401076 5.37638e-06 Force max component initial, final = 0.357465 1.52717e-06 Final line search alpha, max atom move = 1 1.52717e-06 Iterations, force evaluations = 760 1520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4544 | 1.4544 | 1.4544 | 0.0 | 77.44 Neigh | 0.20526 | 0.20526 | 0.20526 | 0.0 | 10.93 Comm | 0.078728 | 0.078728 | 0.078728 | 0.0 | 4.19 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.01 Modify | 0.00082612 | 0.00082612 | 0.00082612 | 0.0 | 0.04 Other | | 0.1388 | | | 7.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48598 ave 48598 max 48598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48598 Ave neighs/atom = 418.948 Neighbor list builds = 96 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 92928 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92928 -129.15151 -129.15151 -63.288917 46.573363 -66.814715 -169.6254 -129.15151 0 93000 -129.15288 -129.15288 -2.6397764 -4.3980858 -3.7610955 0.23985211 -129.15288 0 93100 -129.15292 -129.15292 -0.46366322 -0.37838659 -0.52251882 -0.49008425 -129.15292 0 93200 -129.15292 -129.15292 0.10972148 0.098773446 -0.15840752 0.38879852 -129.15292 0 93300 -129.15292 -129.15292 0.0022812897 0.0054418863 0.019976857 -0.018574874 -129.15292 0 93400 -129.15292 -129.15292 0.00029976556 0.0016687224 0.00079058201 -0.0015600077 -129.15292 0 93500 -129.15292 -129.15292 3.0410121e-06 6.3777068e-07 -5.5229395e-07 9.0375597e-06 -129.15292 0 93600 -129.15292 -129.15292 3.1649874e-06 3.7987702e-07 3.9092574e-06 5.2058277e-06 -129.15292 0 93700 -129.15292 -129.15292 -2.9266485e-07 -3.9279145e-07 -1.5184382e-07 -3.3335929e-07 -129.15292 0 93707 -129.15292 -129.15292 1.2598558e-07 1.4366473e-07 9.4362751e-08 1.3992926e-07 -129.15292 0 Loop time of 2.39772 on 1 procs for 779 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.151513708 -129.152918007 -129.152918007 Force two-norm initial, final = 0.536348 6.21347e-10 Force max component initial, final = 0.474259 4.01567e-10 Final line search alpha, max atom move = 1 4.01567e-10 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8048 | 1.8048 | 1.8048 | 0.0 | 75.27 Neigh | 0.1728 | 0.1728 | 0.1728 | 0.0 | 7.21 Comm | 0.13959 | 0.13959 | 0.13959 | 0.0 | 5.82 Output | 0.00020576 | 0.00020576 | 0.00020576 | 0.0 | 0.01 Modify | 0.00083303 | 0.00083303 | 0.00083303 | 0.0 | 0.03 Other | | 0.2795 | | | 11.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48574 ave 48574 max 48574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48574 Ave neighs/atom = 418.741 Neighbor list builds = 120 Dangerous builds = 81 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 93707 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 93707 -129.19409 -129.19409 -74.47237 61.610742 -85.535099 -199.49275 -129.19409 0 93800 -129.19605 -129.19605 3.9286992 -0.070167001 8.7265533 3.1297112 -129.19605 0 93900 -129.19607 -129.19607 0.69982032 0.87962498 1.0587631 0.16107285 -129.19607 0 94000 -129.19608 -129.19608 -0.095280651 -0.30412822 -0.93942251 0.95770878 -129.19608 0 94100 -129.19608 -129.19608 -0.024768763 0.31779176 -0.25222908 -0.13986897 -129.19608 0 94189 -129.19608 -129.19608 0.003295089 -0.0082506017 0.027072421 -0.0089365517 -129.19608 0 Loop time of 1.58114 on 1 procs for 482 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.194090592 -129.196075661 -129.196075661 Force two-norm initial, final = 0.64271 8.84198e-05 Force max component initial, final = 0.557659 7.56664e-05 Final line search alpha, max atom move = 1 7.56664e-05 Iterations, force evaluations = 482 964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.227 | 1.227 | 1.227 | 0.0 | 77.60 Neigh | 0.18318 | 0.18318 | 0.18318 | 0.0 | 11.59 Comm | 0.031156 | 0.031156 | 0.031156 | 0.0 | 1.97 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.01 Modify | 0.00054812 | 0.00054812 | 0.00054812 | 0.0 | 0.03 Other | | 0.1392 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48558 ave 48558 max 48558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48558 Ave neighs/atom = 418.603 Neighbor list builds = 124 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 94189 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 94189 -129.23955 -129.23955 -81.329556 75.244994 -103.06263 -216.17103 -129.23955 0 94200 -129.2411 -129.2411 80.600029 88.177422 37.569584 116.05308 -129.2411 0 94300 -129.24179 -129.24179 2.5458578 0.48288731 7.7019609 -0.54727493 -129.24179 0 94400 -129.24181 -129.24181 0.49613273 0.76099165 1.208096 -0.48068948 -129.24181 0 94500 -129.24181 -129.24181 -0.070600145 -0.050701826 -0.043917364 -0.11718124 -129.24181 0 94600 -129.24181 -129.24181 0.0081757158 0.0068388883 0.0077234018 0.0099648575 -129.24181 0 94700 -129.24181 -129.24181 -7.5651358e-05 -0.00017565264 0.000127913 -0.00017921443 -129.24181 0 94800 -129.24181 -129.24181 1.5983603e-06 2.5444609e-07 -1.6994869e-05 2.1535504e-05 -129.24181 0 94807 -129.24181 -129.24181 6.5682063e-06 1.1005117e-05 1.1553009e-05 -2.8535072e-06 -129.24181 0 Loop time of 1.8269 on 1 procs for 618 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.239550892 -129.24181252 -129.24181252 Force two-norm initial, final = 0.713597 4.68476e-08 Force max component initial, final = 0.604147 3.22838e-08 Final line search alpha, max atom move = 1 3.22838e-08 Iterations, force evaluations = 618 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3751 | 1.3751 | 1.3751 | 0.0 | 75.27 Neigh | 0.15419 | 0.15419 | 0.15419 | 0.0 | 8.44 Comm | 0.08932 | 0.08932 | 0.08932 | 0.0 | 4.89 Output | 0.0001626 | 0.0001626 | 0.0001626 | 0.0 | 0.01 Modify | 0.00068927 | 0.00068927 | 0.00068927 | 0.0 | 0.04 Other | | 0.2075 | | | 11.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48606 ave 48606 max 48606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48606 Ave neighs/atom = 419.017 Neighbor list builds = 84 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 94807 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 94807 -129.28098 -129.28098 -69.90718 94.00099 -117.03575 -186.68678 -129.28098 0 94900 -129.28276 -129.28276 1.4549349 2.4587223 1.0470392 0.85904309 -129.28276 0 95000 -129.2828 -129.2828 0.1482007 0.038972038 0.25806476 0.14756529 -129.2828 0 95100 -129.2828 -129.2828 -0.10614483 -0.16806654 -0.12577524 -0.024592702 -129.2828 0 95200 -129.2828 -129.2828 -0.079513592 -0.097239931 -0.068233013 -0.073067832 -129.2828 0 95300 -129.2828 -129.2828 0.17689499 0.11795342 0.24999628 0.16273528 -129.2828 0 95400 -129.2828 -129.2828 0.0073293345 0.0029406334 0.010521955 0.0085254152 -129.2828 0 95500 -129.2828 -129.2828 5.6951792e-06 1.0473404e-05 0.00013863008 -0.00013201795 -129.2828 0 95600 -129.2828 -129.2828 6.9403213e-08 9.7329103e-08 1.6678705e-07 -5.5906519e-08 -129.2828 0 95699 -129.2828 -129.2828 -4.7412605e-10 -8.3691865e-10 2.1831834e-10 -8.0377784e-10 -129.2828 0 Loop time of 2.65209 on 1 procs for 892 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.280982743 -129.282797685 -129.282797685 Force two-norm initial, final = 0.67952 4.70164e-12 Force max component initial, final = 0.521621 2.33744e-12 Final line search alpha, max atom move = 1 2.33744e-12 Iterations, force evaluations = 892 1784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0715 | 2.0715 | 2.0715 | 0.0 | 78.11 Neigh | 0.18288 | 0.18288 | 0.18288 | 0.0 | 6.90 Comm | 0.074332 | 0.074332 | 0.074332 | 0.0 | 2.80 Output | 0.00018668 | 0.00018668 | 0.00018668 | 0.0 | 0.01 Modify | 0.00095391 | 0.00095391 | 0.00095391 | 0.0 | 0.04 Other | | 0.3222 | | | 12.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48614 ave 48614 max 48614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48614 Ave neighs/atom = 419.086 Neighbor list builds = 122 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 95699 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 95699 -129.30786 -129.30786 -43.99909 111.76709 -124.81001 -118.95435 -129.30786 0 95700 -129.30797 -129.30797 35.312393 64.773008 8.3417175 32.822454 -129.30797 0 95800 -129.30865 -129.30865 4.0880592 1.5018142 3.3649835 7.3973799 -129.30865 0 95900 -129.30865 -129.30865 -0.33408165 -0.17762516 -0.44817323 -0.37644658 -129.30865 0 96000 -129.30865 -129.30865 -0.072124304 0.076123499 -0.19291792 -0.099578489 -129.30865 0 96100 -129.30866 -129.30866 -0.033133702 -0.0047548065 -0.034216883 -0.060429417 -129.30866 0 96200 -129.30866 -129.30866 -0.00025429237 0.0042418471 0.0018457866 -0.0068505108 -129.30866 0 96300 -129.30866 -129.30866 -0.00051596908 -0.0022822743 -0.00028710698 0.001021474 -129.30866 0 96400 -129.30866 -129.30866 -6.7932572e-06 6.2250697e-05 -4.0590528e-05 -4.2039941e-05 -129.30866 0 96500 -129.30866 -129.30866 7.3108664e-10 4.1031048e-09 2.7730336e-09 -4.6828784e-09 -129.30866 0 96548 -129.30866 -129.30866 5.3950606e-09 5.19734e-09 5.5253765e-09 5.4624654e-09 -129.30866 0 Loop time of 2.42476 on 1 procs for 849 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.307863849 -129.308655027 -129.308655027 Force two-norm initial, final = 0.578904 3.57087e-11 Force max component initial, final = 0.348662 1.54369e-11 Final line search alpha, max atom move = 1 1.54369e-11 Iterations, force evaluations = 849 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9518 | 1.9518 | 1.9518 | 0.0 | 80.50 Neigh | 0.14034 | 0.14034 | 0.14034 | 0.0 | 5.79 Comm | 0.10052 | 0.10052 | 0.10052 | 0.0 | 4.15 Output | 0.0002408 | 0.0002408 | 0.0002408 | 0.0 | 0.01 Modify | 0.001009 | 0.001009 | 0.001009 | 0.0 | 0.04 Other | | 0.2308 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48606 ave 48606 max 48606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48606 Ave neighs/atom = 419.017 Neighbor list builds = 70 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 96548 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 96548 -129.30775 -129.30775 1.839026 125.46976 -123.37223 3.4195536 -129.30775 0 96600 -129.30784 -129.30784 0.00073354152 -0.048068545 -0.01530322 0.06557239 -129.30784 0 96700 -129.30784 -129.30784 0.0010957153 0.0029176654 -0.00090860104 0.0012780816 -129.30784 0 96800 -129.30784 -129.30784 0.00064145263 0.0013519635 -2.3248385e-05 0.00059564279 -129.30784 0 96900 -129.30784 -129.30784 1.1173249e-05 4.8587953e-05 -2.1364284e-05 6.2960777e-06 -129.30784 0 96981 -129.30784 -129.30784 -2.0328772e-10 1.0256628e-09 -1.0848748e-09 -5.5065117e-10 -129.30784 0 Loop time of 1.10548 on 1 procs for 433 steps with 116 atoms 53.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -129.307753633 -129.307844506 -129.307844506 Force two-norm initial, final = 0.4916 1.00269e-10 Force max component initial, final = 0.350462 2.28893e-11 Final line search alpha, max atom move = 0.5 1.14447e-11 Iterations, force evaluations = 433 866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95265 | 0.95265 | 0.95265 | 0.0 | 86.17 Neigh | 0.002095 | 0.002095 | 0.002095 | 0.0 | 0.19 Comm | 0.042254 | 0.042254 | 0.042254 | 0.0 | 3.82 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.01 Modify | 0.00050282 | 0.00050282 | 0.00050282 | 0.0 | 0.05 Other | | 0.1079 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48603 ave 48603 max 48603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48603 Ave neighs/atom = 418.991 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 96981 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 96981 -129.27096 -129.27096 65.031314 131.33944 -110.21911 173.97362 -129.27096 0 97000 -129.27223 -129.27223 11.892984 15.095921 -2.8832927 23.466324 -129.27223 0 97100 -129.27242 -129.27242 0.43692674 0.51161333 0.53392973 0.26523716 -129.27242 0 97200 -129.27243 -129.27243 -0.011224318 0.048589493 -0.021644855 -0.060617591 -129.27243 0 97300 -129.27243 -129.27243 0.017961539 0.024337807 0.0097404203 0.019806391 -129.27243 0 97400 -129.27243 -129.27243 0.0013156486 0.00094556312 0.00082734224 0.0021740403 -129.27243 0 97500 -129.27243 -129.27243 9.0388013e-06 8.9369629e-05 8.854663e-06 -7.1107888e-05 -129.27243 0 97600 -129.27243 -129.27243 -5.4359581e-08 -6.3607543e-08 -2.6085014e-08 -7.3386186e-08 -129.27243 0 97698 -129.27243 -129.27243 7.8041027e-10 1.0625055e-09 1.4791001e-09 -2.0037486e-10 -129.27243 0 Loop time of 2.13772 on 1 procs for 717 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.270955662 -129.272427915 -129.272427915 Force two-norm initial, final = 0.691159 5.43606e-12 Force max component initial, final = 0.485945 4.13316e-12 Final line search alpha, max atom move = 1 4.13316e-12 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6939 | 1.6939 | 1.6939 | 0.0 | 79.24 Neigh | 0.18179 | 0.18179 | 0.18179 | 0.0 | 8.50 Comm | 0.093923 | 0.093923 | 0.093923 | 0.0 | 4.39 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.01 Modify | 0.00086737 | 0.00086737 | 0.00086737 | 0.0 | 0.04 Other | | 0.1671 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48603 ave 48603 max 48603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48603 Ave neighs/atom = 418.991 Neighbor list builds = 88 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 97698 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 97698 -129.19727 -129.19727 131.42222 122.14219 -88.447744 360.5722 -129.19727 0 97700 -129.19763 -129.19763 -4.395313 9.5993669 25.186678 -47.971984 -129.19763 0 97800 -129.2029 -129.2029 5.7190088 0.40064252 -3.6169851 20.373369 -129.2029 0 97900 -129.20296 -129.20296 7.2850305 6.1596595 1.8936437 13.801788 -129.20296 0 98000 -129.20296 -129.20296 -0.010555426 -0.084932862 0.12923869 -0.075972107 -129.20296 0 98100 -129.20296 -129.20296 -0.0050953659 0.0061990035 -0.0085505611 -0.01293454 -129.20296 0 98200 -129.20296 -129.20296 0.0029907951 0.0076423489 -0.0010614901 0.0023915267 -129.20296 0 98248 -129.20296 -129.20296 0.0068579686 0.009994158 0.012850324 -0.0022705766 -129.20296 0 Loop time of 1.75009 on 1 procs for 550 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.197269117 -129.20296331 -129.20296331 Force two-norm initial, final = 1.11534 4.61734e-05 Force max component initial, final = 1.00732 3.59186e-05 Final line search alpha, max atom move = 1 3.59186e-05 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2425 | 1.2425 | 1.2425 | 0.0 | 71.00 Neigh | 0.27221 | 0.27221 | 0.27221 | 0.0 | 15.55 Comm | 0.050328 | 0.050328 | 0.050328 | 0.0 | 2.88 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.01 Modify | 0.0005827 | 0.0005827 | 0.0005827 | 0.0 | 0.03 Other | | 0.1843 | | | 10.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48563 ave 48563 max 48563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48563 Ave neighs/atom = 418.647 Neighbor list builds = 126 Dangerous builds = 81 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 98248 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 98248 -129.09766 -129.09766 184.82482 99.875318 -63.054962 517.6541 -129.09766 0 98300 -129.10817 -129.10817 2.8874807 16.660452 6.7753839 -14.773394 -129.10817 0 98400 -129.10862 -129.10862 10.426924 6.7614668 15.716344 8.8029617 -129.10862 0 98500 -129.10863 -129.10863 -0.082478714 -0.10532041 -0.096642421 -0.045473314 -129.10863 0 98600 -129.10863 -129.10863 -1.0377702 -0.82634367 -0.92942775 -1.3575393 -129.10863 0 98700 -129.10863 -129.10863 -0.013865162 -0.017449191 -0.015313193 -0.0088331031 -129.10863 0 98800 -129.10863 -129.10863 -0.010676263 -0.00079404114 -0.0082436691 -0.022991077 -129.10863 0 98898 -129.10863 -129.10863 -0.0057028464 -0.020072948 -0.0060611616 0.0090255701 -129.10863 0 Loop time of 2.07371 on 1 procs for 650 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.097659521 -129.108629766 -129.108629766 Force two-norm initial, final = 1.51863 7.51418e-05 Force max component initial, final = 1.44666 5.6126e-05 Final line search alpha, max atom move = 1 5.6126e-05 Iterations, force evaluations = 650 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5398 | 1.5398 | 1.5398 | 0.0 | 74.25 Neigh | 0.29066 | 0.29066 | 0.29066 | 0.0 | 14.02 Comm | 0.061565 | 0.061565 | 0.061565 | 0.0 | 2.97 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.01 Modify | 0.00073934 | 0.00073934 | 0.00073934 | 0.0 | 0.04 Other | | 0.1808 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48531 ave 48531 max 48531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48531 Ave neighs/atom = 418.371 Neighbor list builds = 152 Dangerous builds = 106 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 98898 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 98898 -128.98722 -128.98722 216.60603 70.01943 -38.722447 618.52112 -128.98722 0 98900 -128.9881 -128.9881 -4.6889184 26.694533 38.412897 -79.174186 -128.9881 0 99000 -129.00176 -129.00176 -19.106159 -52.740718 3.1406963 -7.7184545 -129.00176 0 99100 -129.00194 -129.00194 4.0044531 0.052879562 7.9196791 4.0408008 -129.00194 0 99200 -129.00195 -129.00195 0.35243659 0.35159787 0.35069159 0.35502031 -129.00195 0 99300 -129.00195 -129.00195 0.27665243 0.25150171 0.44863246 0.12982312 -129.00195 0 99400 -129.00195 -129.00195 0.059654933 0.22077742 0.010955324 -0.052767949 -129.00195 0 99500 -129.00195 -129.00195 -0.087504267 -0.15632798 -0.10959168 0.0034068565 -129.00195 0 99600 -129.00195 -129.00195 0.0095471069 0.012179727 0.0046574309 0.011804163 -129.00195 0 99700 -129.00195 -129.00195 -0.00030546195 -0.0020760484 0.0020271416 -0.00086747909 -129.00195 0 99800 -129.00195 -129.00195 -0.0002690911 0.0030168786 -0.0028891223 -0.00093502955 -129.00195 0 99900 -129.00195 -129.00195 -0.00094211123 -0.0044366559 -5.8938073e-05 0.0016692603 -129.00195 0 100000 -129.00195 -129.00195 5.3943825e-06 2.1143299e-07 1.0322522e-05 5.6491922e-06 -129.00195 0 100100 -129.00195 -129.00195 7.4079605e-10 -9.415115e-11 2.6963855e-09 -3.7984622e-10 -129.00195 0 100119 -129.00195 -129.00195 1.1022784e-10 6.6062691e-10 2.9705211e-10 -6.2699551e-10 -129.00195 0 Loop time of 3.67236 on 1 procs for 1221 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.987219058 -129.001951811 -129.001951811 Force two-norm initial, final = 1.78437 5.20171e-12 Force max component initial, final = 1.72939 1.84838e-12 Final line search alpha, max atom move = 1 1.84838e-12 Iterations, force evaluations = 1221 2442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9345 | 2.9345 | 2.9345 | 0.0 | 79.91 Neigh | 0.32961 | 0.32961 | 0.32961 | 0.0 | 8.98 Comm | 0.14678 | 0.14678 | 0.14678 | 0.0 | 4.00 Output | 0.0002892 | 0.0002892 | 0.0002892 | 0.0 | 0.01 Modify | 0.001384 | 0.001384 | 0.001384 | 0.0 | 0.04 Other | | 0.2598 | | | 7.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48491 ave 48491 max 48491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48491 Ave neighs/atom = 418.026 Neighbor list builds = 174 Dangerous builds = 109 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 100119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 100119 -128.87791 -128.87791 222.90519 41.629122 -23.540455 650.62691 -128.87791 0 100200 -128.89332 -128.89332 6.6223306 11.953761 5.6555719 2.2576586 -128.89332 0 100300 -128.89372 -128.89372 -0.29397449 0.037845513 -0.96819137 0.0484224 -128.89372 0 100400 -128.89373 -128.89373 0.1482708 -0.051654713 -1.1557758 1.6522429 -128.89373 0 100500 -128.89373 -128.89373 0.032925678 0.049267565 0.029271821 0.020237649 -128.89373 0 100600 -128.89373 -128.89373 0.00010926296 0.00850366 -0.0038238341 -0.004352037 -128.89373 0 100700 -128.89373 -128.89373 -3.2706428e-05 0.0010027786 0.00029586002 -0.0013967579 -128.89373 0 100800 -128.89373 -128.89373 -1.9228775e-06 0.00013078036 -7.649858e-05 -6.0050413e-05 -128.89373 0 100900 -128.89373 -128.89373 1.0435238e-08 3.309078e-08 2.9358517e-08 -3.1143584e-08 -128.89373 0 100947 -128.89373 -128.89373 1.9572481e-10 -8.8844736e-10 8.3725533e-10 6.3836646e-10 -128.89373 0 Loop time of 2.51464 on 1 procs for 828 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.877908641 -128.893730238 -128.893730238 Force two-norm initial, final = 1.86688 8.61264e-12 Force max component initial, final = 1.82023 2.48743e-12 Final line search alpha, max atom move = 1 2.48743e-12 Iterations, force evaluations = 828 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9265 | 1.9265 | 1.9265 | 0.0 | 76.61 Neigh | 0.23932 | 0.23932 | 0.23932 | 0.0 | 9.52 Comm | 0.056571 | 0.056571 | 0.056571 | 0.0 | 2.25 Output | 0.00019979 | 0.00019979 | 0.00019979 | 0.0 | 0.01 Modify | 0.00096345 | 0.00096345 | 0.00096345 | 0.0 | 0.04 Other | | 0.2911 | | | 11.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48483 ave 48483 max 48483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48483 Ave neighs/atom = 417.957 Neighbor list builds = 132 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 100947 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 100947 -128.77638 -128.77638 210.68838 11.71464 -12.619311 632.96981 -128.77638 0 101000 -128.79073 -128.79073 1.7914885 18.630834 -9.4388288 -3.8175396 -128.79073 0 101100 -128.7911 -128.7911 -42.99144 -22.226193 -74.677351 -32.070777 -128.7911 0 101200 -128.79113 -128.79113 -0.11173248 -0.053127427 0.32031571 -0.60238572 -128.79113 0 101300 -128.79114 -128.79114 0.34635776 -0.58593135 0.31194929 1.3130553 -128.79114 0 101400 -128.79114 -128.79114 0.068003128 0.052832318 0.07352568 0.077651385 -128.79114 0 101500 -128.79114 -128.79114 0.009692902 -0.0010440618 0.045528479 -0.015405711 -128.79114 0 101600 -128.79114 -128.79114 0.032539947 0.02137059 -0.057897985 0.13414724 -128.79114 0 101700 -128.79114 -128.79114 0.011888264 0.045516513 0.00070429991 -0.010556021 -128.79114 0 101800 -128.79114 -128.79114 0.00024167441 0.00085185164 -0.0010329162 0.00090608782 -128.79114 0 101900 -128.79114 -128.79114 1.1014111e-05 2.677546e-05 2.4902157e-05 -1.8635284e-05 -128.79114 0 102000 -128.79114 -128.79114 5.0016867e-06 4.9717261e-06 5.049501e-06 4.983833e-06 -128.79114 0 102040 -128.79114 -128.79114 -2.5508851e-07 -3.4235729e-07 -3.3321197e-07 -8.9696249e-08 -128.79114 0 Loop time of 3.28668 on 1 procs for 1093 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.776377121 -128.791135935 -128.791135935 Force two-norm initial, final = 1.81229 8.22348e-09 Force max component initial, final = 1.77195 1.52629e-09 Final line search alpha, max atom move = 1 1.52629e-09 Iterations, force evaluations = 1093 2186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4999 | 2.4999 | 2.4999 | 0.0 | 76.06 Neigh | 0.2928 | 0.2928 | 0.2928 | 0.0 | 8.91 Comm | 0.16131 | 0.16131 | 0.16131 | 0.0 | 4.91 Output | 0.00027061 | 0.00027061 | 0.00027061 | 0.0 | 0.01 Modify | 0.0012367 | 0.0012367 | 0.0012367 | 0.0 | 0.04 Other | | 0.3312 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48483 ave 48483 max 48483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48483 Ave neighs/atom = 417.957 Neighbor list builds = 144 Dangerous builds = 91 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 102040 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 102040 -128.68536 -128.68536 194.96992 -1.3570083 -5.3772945 591.64406 -128.68536 0 102100 -128.69773 -128.69773 -3.0393791 -5.8633167 -0.64796135 -2.6068591 -128.69773 0 102200 -128.69804 -128.69804 0.56366995 1.8716326 1.1252768 -1.3058996 -128.69804 0 102300 -128.69806 -128.69806 -2.2412705 -2.5172217 -3.0527648 -1.1538249 -128.69806 0 102400 -128.69807 -128.69807 0.089485004 0.091831098 0.099189458 0.077434456 -128.69807 0 102500 -128.69807 -128.69807 0.010382747 0.03815873 -0.001973024 -0.0050374657 -128.69807 0 102600 -128.69807 -128.69807 0.000357714 0.00072882695 -0.00018913506 0.00053345011 -128.69807 0 102700 -128.69807 -128.69807 3.3256371e-06 7.4029561e-06 1.6291127e-06 9.4484254e-07 -128.69807 0 102800 -128.69807 -128.69807 3.2628405e-09 -1.9376503e-08 -2.1824951e-08 5.0989976e-08 -128.69807 0 102883 -128.69807 -128.69807 5.3009689e-10 -1.1440823e-09 5.1771515e-09 -2.4427786e-09 -128.69807 0 Loop time of 2.62512 on 1 procs for 843 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.685360868 -128.698066493 -128.698066493 Force two-norm initial, final = 1.69301 2.07296e-11 Force max component initial, final = 1.65729 1.45099e-11 Final line search alpha, max atom move = 1 1.45099e-11 Iterations, force evaluations = 843 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0458 | 2.0458 | 2.0458 | 0.0 | 77.93 Neigh | 0.33942 | 0.33942 | 0.33942 | 0.0 | 12.93 Comm | 0.05086 | 0.05086 | 0.05086 | 0.0 | 1.94 Output | 0.00018883 | 0.00018883 | 0.00018883 | 0.0 | 0.01 Modify | 0.0010302 | 0.0010302 | 0.0010302 | 0.0 | 0.04 Other | | 0.1879 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48443 ave 48443 max 48443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48443 Ave neighs/atom = 417.612 Neighbor list builds = 154 Dangerous builds = 103 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 102883 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 102883 -128.60597 -128.60597 172.93786 -12.467377 -1.4696691 532.75063 -128.60597 0 102900 -128.61471 -128.61471 3.1472137 -8.0643344 -10.598082 28.104057 -128.61471 0 103000 -128.61619 -128.61619 6.6087769 30.543592 -20.553316 9.8360542 -128.61619 0 103100 -128.61623 -128.61623 -0.40691488 -1.2365385 -0.63881253 0.65460635 -128.61623 0 103200 -128.61623 -128.61623 0.23953135 -0.52198173 0.6396812 0.60089459 -128.61623 0 103300 -128.61623 -128.61623 0.33684925 0.26943126 0.38532324 0.35579326 -128.61623 0 103400 -128.61623 -128.61623 0.050274949 0.019292519 0.034134051 0.097398276 -128.61623 0 103500 -128.61623 -128.61623 0.0086356291 0.0073114358 0.038916912 -0.02032146 -128.61623 0 103600 -128.61623 -128.61623 -0.048594786 -0.06026043 -0.03479694 -0.050726989 -128.61623 0 103700 -128.61623 -128.61623 -0.062858894 -0.050172334 -0.031865689 -0.10653866 -128.61623 0 103800 -128.61623 -128.61623 -0.0038409333 -0.0017360996 -0.0049630005 -0.0048236998 -128.61623 0 103900 -128.61623 -128.61623 -0.00098755759 -0.00046487306 -0.001486358 -0.0010114417 -128.61623 0 103915 -128.61623 -128.61623 0.00069394323 0.0026492456 -0.00058063299 1.321707e-05 -128.61623 0 Loop time of 3.1412 on 1 procs for 1032 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.605974697 -128.616230959 -128.616230959 Force two-norm initial, final = 1.52452 1.29487e-05 Force max component initial, final = 1.49322 7.43017e-06 Final line search alpha, max atom move = 1 7.43017e-06 Iterations, force evaluations = 1032 2064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5405 | 2.5405 | 2.5405 | 0.0 | 80.88 Neigh | 0.22294 | 0.22294 | 0.22294 | 0.0 | 7.10 Comm | 0.13918 | 0.13918 | 0.13918 | 0.0 | 4.43 Output | 0.00030494 | 0.00030494 | 0.00030494 | 0.0 | 0.01 Modify | 0.0011766 | 0.0011766 | 0.0011766 | 0.0 | 0.04 Other | | 0.2371 | | | 7.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48383 ave 48383 max 48383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48383 Ave neighs/atom = 417.095 Neighbor list builds = 128 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 103915 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 103915 -128.53827 -128.53827 148.31026 -18.704968 0.3111399 463.32461 -128.53827 0 104000 -128.5459 -128.5459 0.899249 3.0143278 2.0669548 -2.3835356 -128.5459 0 104100 -128.54605 -128.54605 -1.1537016 -2.1995949 -0.6448898 -0.61662009 -128.54605 0 104200 -128.54606 -128.54606 0.48033172 0.12492313 0.065501204 1.2505708 -128.54606 0 104300 -128.54606 -128.54606 -0.16305385 -0.18787079 -0.15128106 -0.15000969 -128.54606 0 104400 -128.54606 -128.54606 0.022245287 0.032575733 0.023478559 0.010681567 -128.54606 0 104500 -128.54606 -128.54606 -0.00016586212 -0.00018989357 -0.0003171383 9.4455118e-06 -128.54606 0 104600 -128.54606 -128.54606 1.4865606e-06 2.9779096e-06 1.9261387e-06 -4.4436639e-07 -128.54606 0 104700 -128.54606 -128.54606 1.286701e-08 2.7329434e-07 -2.1448467e-07 -2.0208641e-08 -128.54606 0 104740 -128.54606 -128.54606 1.8717408e-09 5.3331754e-09 4.3516372e-09 -4.0695901e-09 -128.54606 0 Loop time of 2.56524 on 1 procs for 825 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.538265854 -128.546061565 -128.546061565 Force two-norm initial, final = 1.3266 2.75857e-11 Force max component initial, final = 1.29936 1.49648e-11 Final line search alpha, max atom move = 1 1.49648e-11 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.977 | 1.977 | 1.977 | 0.0 | 77.07 Neigh | 0.22467 | 0.22467 | 0.22467 | 0.0 | 8.76 Comm | 0.11372 | 0.11372 | 0.11372 | 0.0 | 4.43 Output | 0.00019217 | 0.00019217 | 0.00019217 | 0.0 | 0.01 Modify | 0.00096369 | 0.00096369 | 0.00096369 | 0.0 | 0.04 Other | | 0.2487 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48335 ave 48335 max 48335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48335 Ave neighs/atom = 416.681 Neighbor list builds = 140 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 104740 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 104740 -128.48156 -128.48156 122.9226 -22.961687 0.59691764 391.13257 -128.48156 0 104800 -128.48706 -128.48706 -5.1488241 -3.6056712 -8.8158591 -3.024942 -128.48706 0 104900 -128.48719 -128.48719 -1.2730016 -0.53181558 -1.2103392 -2.0768501 -128.48719 0 105000 -128.48719 -128.48719 -0.55999054 -0.55358751 -0.3091547 -0.81722942 -128.48719 0 105100 -128.48719 -128.48719 -0.0081740072 -0.021365463 -0.031684644 0.028528085 -128.48719 0 105200 -128.48719 -128.48719 0.15179011 0.12149403 0.26872481 0.065151484 -128.48719 0 105300 -128.48719 -128.48719 -0.012275654 -0.0081717904 -0.030830867 0.002175696 -128.48719 0 105400 -128.48719 -128.48719 0.020740622 0.012170904 0.029673638 0.020377324 -128.48719 0 105500 -128.48719 -128.48719 -0.0014398883 -0.0011930789 -0.0017335781 -0.0013930079 -128.48719 0 105600 -128.48719 -128.48719 -5.5727803e-05 -1.2345833e-05 -4.1623536e-05 -0.00011321404 -128.48719 0 105700 -128.48719 -128.48719 -2.98597e-07 -8.2549308e-07 -9.984208e-07 9.2812289e-07 -128.48719 0 105800 -128.48719 -128.48719 -1.6068127e-07 1.99883e-07 2.348106e-08 -7.0540788e-07 -128.48719 0 105900 -128.48719 -128.48719 -9.2740351e-10 -1.0864565e-09 1.6340166e-09 -3.3297707e-09 -128.48719 0 105974 -128.48719 -128.48719 -1.4353528e-09 -2.1131409e-09 -8.4361175e-10 -1.3493057e-09 -128.48719 0 Loop time of 3.52443 on 1 procs for 1234 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.481563238 -128.487192401 -128.487192401 Force two-norm initial, final = 1.12103 9.2564e-12 Force max component initial, final = 1.09745 5.93191e-12 Final line search alpha, max atom move = 1 5.93191e-12 Iterations, force evaluations = 1234 2468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9173 | 2.9173 | 2.9173 | 0.0 | 82.77 Neigh | 0.13604 | 0.13604 | 0.13604 | 0.0 | 3.86 Comm | 0.089503 | 0.089503 | 0.089503 | 0.0 | 2.54 Output | 0.00031781 | 0.00031781 | 0.00031781 | 0.0 | 0.01 Modify | 0.0013647 | 0.0013647 | 0.0013647 | 0.0 | 0.04 Other | | 0.3799 | | | 10.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48247 ave 48247 max 48247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48247 Ave neighs/atom = 415.922 Neighbor list builds = 92 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 105974 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 105974 -128.43526 -128.43526 99.65008 -23.596348 1.5307421 321.01585 -128.43526 0 106000 -128.43869 -128.43869 45.490458 75.332786 32.218377 28.920209 -128.43869 0 106100 -128.43908 -128.43908 0.4302271 -1.2406696 1.9601065 0.5712444 -128.43908 0 106200 -128.4391 -128.4391 0.08401595 0.049124275 -0.25514397 0.45806755 -128.4391 0 106300 -128.4391 -128.4391 -0.036976725 -0.033009517 -0.1212322 0.043311547 -128.4391 0 106400 -128.4391 -128.4391 -0.0022574855 -0.0077368432 0.0030607636 -0.002096377 -128.4391 0 106500 -128.4391 -128.4391 -8.7197186e-06 -5.0549566e-05 6.6168416e-05 -4.1778006e-05 -128.4391 0 106600 -128.4391 -128.4391 -4.6089571e-06 -9.4803929e-06 -3.0387356e-07 -4.042605e-06 -128.4391 0 106700 -128.4391 -128.4391 -1.2305293e-07 -1.2069782e-07 -1.0353333e-07 -1.4492765e-07 -128.4391 0 106755 -128.4391 -128.4391 1.2613654e-08 -3.8929275e-08 4.6085468e-08 3.068477e-08 -128.4391 0 Loop time of 2.34264 on 1 procs for 781 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.435260695 -128.439101057 -128.439101057 Force two-norm initial, final = 0.921005 2.14388e-10 Force max component initial, final = 0.901098 1.29404e-10 Final line search alpha, max atom move = 1 1.29404e-10 Iterations, force evaluations = 781 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6984 | 1.6984 | 1.6984 | 0.0 | 72.50 Neigh | 0.25787 | 0.25787 | 0.25787 | 0.0 | 11.01 Comm | 0.12146 | 0.12146 | 0.12146 | 0.0 | 5.18 Output | 0.00021124 | 0.00021124 | 0.00021124 | 0.0 | 0.01 Modify | 0.020921 | 0.020921 | 0.020921 | 0.0 | 0.89 Other | | 0.2438 | | | 10.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48199 ave 48199 max 48199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48199 Ave neighs/atom = 415.509 Neighbor list builds = 122 Dangerous builds = 81 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 106755 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 106755 -128.3988 -128.3988 78.319531 -20.509668 2.0215365 253.44672 -128.3988 0 106800 -128.40111 -128.40111 1.5529901 1.7580517 1.2100885 1.69083 -128.40111 0 106900 -128.40122 -128.40122 -0.19884205 0.31934985 -1.1761581 0.26028214 -128.40122 0 107000 -128.40123 -128.40123 -0.45385028 -0.37206464 -0.52571051 -0.4637757 -128.40123 0 107100 -128.40123 -128.40123 -0.0073918416 0.21251431 -0.025950866 -0.20873897 -128.40123 0 107200 -128.40123 -128.40123 -0.0080296928 -0.029357309 -0.0065793913 0.011847621 -128.40123 0 107300 -128.40123 -128.40123 -0.013097429 0.00067035531 -0.071041197 0.031078554 -128.40123 0 107400 -128.40123 -128.40123 0.012785153 0.020372459 0.0083681247 0.0096148749 -128.40123 0 107500 -128.40123 -128.40123 0.0017691268 0.014705861 -0.012867497 0.0034690167 -128.40123 0 107568 -128.40123 -128.40123 0.00011754832 -0.00022359877 0.00045701917 0.00011922456 -128.40123 0 Loop time of 2.44163 on 1 procs for 813 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.398800888 -128.401227411 -128.401227411 Force two-norm initial, final = 0.727592 1.52217e-06 Force max component initial, final = 0.711686 1.28366e-06 Final line search alpha, max atom move = 1 1.28366e-06 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8771 | 1.8771 | 1.8771 | 0.0 | 76.88 Neigh | 0.22589 | 0.22589 | 0.22589 | 0.0 | 9.25 Comm | 0.1165 | 0.1165 | 0.1165 | 0.0 | 4.77 Output | 0.00019836 | 0.00019836 | 0.00019836 | 0.0 | 0.01 Modify | 0.00090623 | 0.00090623 | 0.00090623 | 0.0 | 0.04 Other | | 0.221 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48199 ave 48199 max 48199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48199 Ave neighs/atom = 415.509 Neighbor list builds = 110 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 107568 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 107568 -128.37166 -128.37166 57.455769 -16.983611 2.1738624 187.17706 -128.37166 0 107600 -128.37291 -128.37291 -1.1951116 -2.0066934 1.9998562 -3.5784976 -128.37291 0 107700 -128.37301 -128.37301 -0.60351508 -0.77324852 -0.65304218 -0.38425453 -128.37301 0 107800 -128.37302 -128.37302 -0.25894508 -0.53883004 -0.17930452 -0.058700689 -128.37302 0 107900 -128.37302 -128.37302 0.038881789 -0.011862308 0.026079033 0.10242864 -128.37302 0 108000 -128.37302 -128.37302 -0.0020566581 0.0010094261 -0.00087136658 -0.0063080338 -128.37302 0 108100 -128.37302 -128.37302 0.0030330126 0.00049786599 0.0077744011 0.00082677063 -128.37302 0 108200 -128.37302 -128.37302 -0.00010155062 -0.00012385166 -4.8477365e-05 -0.00013232282 -128.37302 0 108300 -128.37302 -128.37302 1.4870579e-06 -1.1454559e-06 4.0901465e-06 1.516483e-06 -128.37302 0 108384 -128.37302 -128.37302 -2.594526e-09 1.0099307e-09 -6.6104719e-09 -2.1830368e-09 -128.37302 0 Loop time of 2.37742 on 1 procs for 816 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.371655167 -128.373015916 -128.373015916 Force two-norm initial, final = 0.537938 2.03618e-11 Force max component initial, final = 0.525752 1.85715e-11 Final line search alpha, max atom move = 1 1.85715e-11 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8771 | 1.8771 | 1.8771 | 0.0 | 78.95 Neigh | 0.15403 | 0.15403 | 0.15403 | 0.0 | 6.48 Comm | 0.069657 | 0.069657 | 0.069657 | 0.0 | 2.93 Output | 0.00022531 | 0.00022531 | 0.00022531 | 0.0 | 0.01 Modify | 0.0009191 | 0.0009191 | 0.0009191 | 0.0 | 0.04 Other | | 0.2755 | | | 11.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48207 ave 48207 max 48207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48207 Ave neighs/atom = 415.578 Neighbor list builds = 98 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 108384 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 108384 -128.35346 -128.35346 36.883019 -12.020198 -1.2542885 123.92354 -128.35346 0 108400 -128.35398 -128.35398 -19.393952 -19.482157 -12.39815 -26.30155 -128.35398 0 108500 -128.35407 -128.35407 0.7514486 -0.1589067 4.9604335 -2.547181 -128.35407 0 108600 -128.35407 -128.35407 0.43046699 0.84743974 0.70397496 -0.26001372 -128.35407 0 108700 -128.35407 -128.35407 -0.35957502 -0.66694968 0.15587627 -0.56765165 -128.35407 0 108800 -128.35407 -128.35407 0.037476802 -0.0014866442 0.26516659 -0.15124954 -128.35407 0 108889 -128.35407 -128.35407 -0.013476802 -0.018414251 -0.019439769 -0.0025763854 -128.35407 0 Loop time of 1.51707 on 1 procs for 505 steps with 116 atoms 49.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.353464749 -128.354074103 -128.354074103 Force two-norm initial, final = 0.356449 8.03895e-05 Force max component initial, final = 0.34816 5.46227e-05 Final line search alpha, max atom move = 1 5.46227e-05 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1364 | 1.1364 | 1.1364 | 0.0 | 74.91 Neigh | 0.1309 | 0.1309 | 0.1309 | 0.0 | 8.63 Comm | 0.11806 | 0.11806 | 0.11806 | 0.0 | 7.78 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.01 Modify | 0.00051618 | 0.00051618 | 0.00051618 | 0.0 | 0.03 Other | | 0.1311 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48247 ave 48247 max 48247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48247 Ave neighs/atom = 415.922 Neighbor list builds = 90 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 108889 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 108889 -128.34398 -128.34398 18.660167 -7.4901899 -0.23454461 63.705234 -128.34398 0 108900 -128.34411 -128.34411 2.5739066 14.402638 -8.5338579 1.8529397 -128.34411 0 109000 -128.34414 -128.34414 0.29818494 0.26653775 0.5587837 0.069233362 -128.34414 0 109100 -128.34415 -128.34415 -0.039158352 0.24998479 -0.41909077 0.051630929 -128.34415 0 109200 -128.34415 -128.34415 -0.1293024 -0.21164097 -0.26239571 0.086129473 -128.34415 0 109300 -128.34415 -128.34415 -0.00090800981 0.0067175612 0.013564027 -0.023005617 -128.34415 0 109400 -128.34415 -128.34415 -0.01787239 -0.014840137 -0.024711145 -0.014065887 -128.34415 0 109404 -128.34415 -128.34415 0.001608927 0.0042728429 0.00039324019 0.00016069787 -128.34415 0 Loop time of 1.43914 on 1 procs for 515 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.343978138 -128.344145138 -128.344145138 Force two-norm initial, final = 0.183716 2.19047e-05 Force max component initial, final = 0.179004 1.20072e-05 Final line search alpha, max atom move = 1 1.20072e-05 Iterations, force evaluations = 515 1030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1405 | 1.1405 | 1.1405 | 0.0 | 79.25 Neigh | 0.094619 | 0.094619 | 0.094619 | 0.0 | 6.57 Comm | 0.061637 | 0.061637 | 0.061637 | 0.0 | 4.28 Output | 0.00014138 | 0.00014138 | 0.00014138 | 0.0 | 0.01 Modify | 0.013337 | 0.013337 | 0.013337 | 0.0 | 0.93 Other | | 0.1289 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48231 ave 48231 max 48231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48231 Ave neighs/atom = 415.784 Neighbor list builds = 44 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 109404 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 109404 -128.34303 -128.34303 3.773996 2.5382981 0.19314324 8.5905468 -128.34303 0 109500 -128.34304 -128.34304 -0.0022826981 -0.00363765 -0.010511076 0.0073006313 -128.34304 0 109577 -128.34304 -128.34304 -0.0090106159 0.0098999467 -0.011156252 -0.025775542 -128.34304 0 Loop time of 0.486451 on 1 procs for 173 steps with 116 atoms 49.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.343032349 -128.34303504 -128.34303504 Force two-norm initial, final = 0.025534 8.54119e-05 Force max component initial, final = 0.0241402 7.24319e-05 Final line search alpha, max atom move = 1 7.24319e-05 Iterations, force evaluations = 173 346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39172 | 0.39172 | 0.39172 | 0.0 | 80.53 Neigh | 0.045167 | 0.045167 | 0.045167 | 0.0 | 9.29 Comm | 0.024352 | 0.024352 | 0.024352 | 0.0 | 5.01 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.01 Modify | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.04 Other | | 0.025 | | | 5.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48263 ave 48263 max 48263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48263 Ave neighs/atom = 416.06 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 109577 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 109577 -128.35053 -128.35053 -13.934226 5.3631197 0.28230785 -47.448105 -128.35053 0 109600 -128.35061 -128.35061 -3.5200791 -4.9246809 -6.558247 0.92269068 -128.35061 0 109700 -128.35062 -128.35062 -0.95779525 -1.7729658 -0.65541546 -0.44500453 -128.35062 0 109800 -128.35062 -128.35062 0.021067354 0.035951808 0.038210443 -0.010960189 -128.35062 0 109900 -128.35062 -128.35062 0.0010807857 0.00071642415 -0.00044638326 0.0029723161 -128.35062 0 110000 -128.35062 -128.35062 0.0013114926 0.00058420492 0.0018534824 0.0014967906 -128.35062 0 110100 -128.35062 -128.35062 3.1165186e-06 2.916425e-06 2.7735126e-06 3.6596182e-06 -128.35062 0 110200 -128.35062 -128.35062 9.4746837e-09 1.089413e-08 6.9984021e-09 1.0531519e-08 -128.35062 0 110217 -128.35062 -128.35062 -8.4835162e-10 -3.3027843e-10 -2.1337572e-09 -8.1019203e-11 -128.35062 0 Loop time of 1.81339 on 1 procs for 640 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.350525121 -128.35062257 -128.35062257 Force two-norm initial, final = 0.136776 7.06322e-12 Force max component initial, final = 0.133335 5.99581e-12 Final line search alpha, max atom move = 1 5.99581e-12 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4614 | 1.4614 | 1.4614 | 0.0 | 80.59 Neigh | 0.062399 | 0.062399 | 0.062399 | 0.0 | 3.44 Comm | 0.10198 | 0.10198 | 0.10198 | 0.0 | 5.62 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.01 Modify | 0.00074887 | 0.00074887 | 0.00074887 | 0.0 | 0.04 Other | | 0.1867 | | | 10.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48263 ave 48263 max 48263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48263 Ave neighs/atom = 416.06 Neighbor list builds = 34 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 110217 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 110217 -128.36666 -128.36666 -32.128617 8.8208493 -1.2397139 -103.96699 -128.36666 0 110300 -128.36711 -128.36711 1.9454038 0.18366005 2.7813057 2.8712456 -128.36711 0 110400 -128.36712 -128.36712 0.0055015364 0.082005991 0.044967158 -0.11046854 -128.36712 0 110500 -128.36712 -128.36712 0.00060282597 -0.00092084383 -0.0033422979 0.0060716197 -128.36712 0 110600 -128.36712 -128.36712 0.0017255486 0.0048982383 0.00053782944 -0.00025942205 -128.36712 0 110700 -128.36712 -128.36712 -0.00065366531 -0.00085356813 -0.00059250751 -0.00051492027 -128.36712 0 110800 -128.36712 -128.36712 1.1961597e-05 0.00058441712 -0.00082095597 0.00027242365 -128.36712 0 110897 -128.36712 -128.36712 1.7028033e-05 3.7183926e-05 1.6164647e-05 -2.2644729e-06 -128.36712 0 Loop time of 1.84353 on 1 procs for 680 steps with 116 atoms 51.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.366661115 -128.367116623 -128.367116623 Force two-norm initial, final = 0.298639 1.25111e-07 Force max component initial, final = 0.292143 1.04471e-07 Final line search alpha, max atom move = 1 1.04471e-07 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5053 | 1.5053 | 1.5053 | 0.0 | 81.65 Neigh | 0.092911 | 0.092911 | 0.092911 | 0.0 | 5.04 Comm | 0.083481 | 0.083481 | 0.083481 | 0.0 | 4.53 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.01 Modify | 0.00074148 | 0.00074148 | 0.00074148 | 0.0 | 0.04 Other | | 0.161 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48215 ave 48215 max 48215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48215 Ave neighs/atom = 415.647 Neighbor list builds = 62 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 110897 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 110897 -128.39172 -128.39172 -48.360008 13.078947 -0.72008987 -157.43888 -128.39172 0 110900 -128.3918 -128.3918 11.893929 -39.304098 -17.200556 92.186442 -128.3918 0 111000 -128.39279 -128.39279 5.0167706 5.1509667 2.2510274 7.6483178 -128.39279 0 111100 -128.39279 -128.39279 -0.023944768 0.21152405 -0.087574638 -0.19578372 -128.39279 0 111200 -128.39279 -128.39279 0.17391786 -0.0033455315 0.52298918 0.0021099316 -128.39279 0 111300 -128.39279 -128.39279 -0.081287471 -0.081990979 -0.11472459 -0.047146846 -128.39279 0 111400 -128.39279 -128.39279 -0.0025174873 0.00056000291 -0.006408128 -0.0017043368 -128.39279 0 111500 -128.39279 -128.39279 -0.0027304211 -0.010640086 0.00052133675 0.0019274857 -128.39279 0 111517 -128.39279 -128.39279 0.0042518224 0.0025075413 0.00094911243 0.0092988136 -128.39279 0 Loop time of 1.87283 on 1 procs for 620 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.391718914 -128.392789349 -128.392789349 Force two-norm initial, final = 0.452207 3.26159e-05 Force max component initial, final = 0.442339 2.61257e-05 Final line search alpha, max atom move = 1 2.61257e-05 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4526 | 1.4526 | 1.4526 | 0.0 | 77.56 Neigh | 0.17431 | 0.17431 | 0.17431 | 0.0 | 9.31 Comm | 0.067447 | 0.067447 | 0.067447 | 0.0 | 3.60 Output | 0.0001595 | 0.0001595 | 0.0001595 | 0.0 | 0.01 Modify | 0.00068498 | 0.00068498 | 0.00068498 | 0.0 | 0.04 Other | | 0.1776 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48183 ave 48183 max 48183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48183 Ave neighs/atom = 415.371 Neighbor list builds = 102 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 111517 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 111517 -128.42604 -128.42604 -67.553762 15.346764 -4.5364548 -213.4716 -128.42604 0 111600 -128.42797 -128.42797 -1.3449546 -1.6411787 -1.5696575 -0.82402763 -128.42797 0 111700 -128.42802 -128.42802 0.35152415 0.66692141 -0.05074067 0.43839171 -128.42802 0 111800 -128.42802 -128.42802 -0.054655404 -0.28055341 0.27153712 -0.15494992 -128.42802 0 111900 -128.42802 -128.42802 -0.0058273664 -0.015680745 -0.0052234825 0.0034221283 -128.42802 0 112000 -128.42802 -128.42802 -0.025700544 -0.021165521 -0.018370334 -0.037565776 -128.42802 0 112100 -128.42802 -128.42802 -5.332483e-06 -2.8523338e-06 -2.5703133e-06 -1.0574802e-05 -128.42802 0 112200 -128.42802 -128.42802 -4.3023386e-08 -1.869996e-07 3.0926846e-08 2.7002599e-08 -128.42802 0 112249 -128.42802 -128.42802 -8.7506164e-09 -2.8408234e-09 -1.1885194e-08 -1.1525832e-08 -128.42802 0 Loop time of 1.99289 on 1 procs for 732 steps with 116 atoms 54.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.426039719 -128.428017958 -128.428017958 Force two-norm initial, final = 0.612502 1.02333e-10 Force max component initial, final = 0.599647 3.33777e-11 Final line search alpha, max atom move = 1 3.33777e-11 Iterations, force evaluations = 732 1464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5492 | 1.5492 | 1.5492 | 0.0 | 77.74 Neigh | 0.16218 | 0.16218 | 0.16218 | 0.0 | 8.14 Comm | 0.087118 | 0.087118 | 0.087118 | 0.0 | 4.37 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.01 Modify | 0.00080037 | 0.00080037 | 0.00080037 | 0.0 | 0.04 Other | | 0.1934 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48167 ave 48167 max 48167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48167 Ave neighs/atom = 415.233 Neighbor list builds = 90 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 112249 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 112249 -128.47016 -128.47016 -82.445073 19.056383 -0.92992166 -265.46168 -128.47016 0 112300 -128.47315 -128.47315 1.2637152 0.41259236 3.9430759 -0.56452269 -128.47315 0 112400 -128.47329 -128.47329 -0.91609088 -2.3599106 -2.167708 1.779346 -128.47329 0 112500 -128.4733 -128.4733 -0.096029554 0.43916863 -0.35750589 -0.3697514 -128.4733 0 112600 -128.4733 -128.4733 0.17030836 0.33118543 0.11110455 0.068635112 -128.4733 0 112700 -128.4733 -128.4733 0.050071779 -0.01793528 0.44393836 -0.27578774 -128.4733 0 112800 -128.4733 -128.4733 0.00095383846 0.0077815074 0.011337867 -0.016257859 -128.4733 0 112900 -128.4733 -128.4733 -0.00010919309 0.00018861182 -0.00045013225 -6.6058847e-05 -128.4733 0 113000 -128.4733 -128.4733 -7.2944344e-07 2.7037698e-05 2.4279511e-05 -5.3505539e-05 -128.4733 0 113100 -128.4733 -128.4733 2.3384478e-10 1.4561593e-09 -4.6123414e-11 -7.0850155e-10 -128.4733 0 113164 -128.4733 -128.4733 -8.2230237e-10 -1.3041018e-09 -1.1357605e-09 -2.7044764e-11 -128.4733 0 Loop time of 2.58759 on 1 procs for 915 steps with 116 atoms 51.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.470160064 -128.473297529 -128.473297529 Force two-norm initial, final = 0.76157 9.13089e-12 Force max component initial, final = 0.745482 3.66087e-12 Final line search alpha, max atom move = 1 3.66087e-12 Iterations, force evaluations = 915 1830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0754 | 2.0754 | 2.0754 | 0.0 | 80.21 Neigh | 0.16973 | 0.16973 | 0.16973 | 0.0 | 6.56 Comm | 0.10575 | 0.10575 | 0.10575 | 0.0 | 4.09 Output | 0.00021529 | 0.00021529 | 0.00021529 | 0.0 | 0.01 Modify | 0.00098705 | 0.00098705 | 0.00098705 | 0.0 | 0.04 Other | | 0.2355 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48175 ave 48175 max 48175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48175 Ave neighs/atom = 415.302 Neighbor list builds = 116 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 113164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 113164 -128.52459 -128.52459 -100.04955 18.738518 -0.74335539 -318.14382 -128.52459 0 113200 -128.52868 -128.52868 57.240519 13.788685 96.266589 61.666282 -128.52868 0 113300 -128.52917 -128.52917 3.2228808 -0.61647852 9.9980443 0.2870766 -128.52917 0 113400 -128.52919 -128.52919 0.71717355 -0.089091602 0.031732847 2.2088794 -128.52919 0 113500 -128.52919 -128.52919 -0.079340191 -0.067196285 0.0052138965 -0.17603819 -128.52919 0 113600 -128.52919 -128.52919 -0.30416218 -0.017784552 -0.30453616 -0.59016582 -128.52919 0 113700 -128.52919 -128.52919 -0.038132796 -0.037014659 -0.07700996 -0.00037376902 -128.52919 0 113800 -128.52919 -128.52919 0.0017657212 0.0023218468 0.0021197756 0.00085554116 -128.52919 0 113900 -128.52919 -128.52919 -8.6601438e-06 -6.3021266e-06 -1.3370165e-05 -6.3081395e-06 -128.52919 0 114000 -128.52919 -128.52919 -1.211742e-07 1.9340343e-07 -4.6132694e-07 -9.5599095e-08 -128.52919 0 114084 -128.52919 -128.52919 4.7366151e-10 1.0780964e-09 -5.719529e-10 9.1484107e-10 -128.52919 0 Loop time of 2.26782 on 1 procs for 920 steps with 116 atoms 61.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.524589457 -128.529189861 -128.529189861 Force two-norm initial, final = 0.911891 8.57422e-12 Force max component initial, final = 0.893122 3.02515e-12 Final line search alpha, max atom move = 1 3.02515e-12 Iterations, force evaluations = 920 1840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7256 | 1.7256 | 1.7256 | 0.0 | 76.09 Neigh | 0.2346 | 0.2346 | 0.2346 | 0.0 | 10.34 Comm | 0.12032 | 0.12032 | 0.12032 | 0.0 | 5.31 Output | 0.00022769 | 0.00022769 | 0.00022769 | 0.0 | 0.01 Modify | 0.00099874 | 0.00099874 | 0.00099874 | 0.0 | 0.04 Other | | 0.1861 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48231 ave 48231 max 48231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48231 Ave neighs/atom = 415.784 Neighbor list builds = 170 Dangerous builds = 117 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 114084 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 114084 -128.58993 -128.58993 -116.96201 17.823767 -0.24658041 -368.46322 -128.58993 0 114100 -128.5953 -128.5953 -31.902316 -45.922941 -25.290825 -24.493184 -128.5953 0 114200 -128.59621 -128.59621 3.776791 3.1667804 5.3924781 2.7711144 -128.59621 0 114300 -128.59625 -128.59625 0.34479294 -0.70913873 -1.0615254 2.8050429 -128.59625 0 114400 -128.59626 -128.59626 0.13158365 0.089443752 0.15892333 0.14638387 -128.59626 0 114500 -128.59626 -128.59626 -0.010960651 0.026308096 -0.0017639338 -0.057426115 -128.59626 0 114599 -128.59626 -128.59626 -0.0016966891 -0.00059092463 -0.004592929 9.3786243e-05 -128.59626 0 Loop time of 1.65125 on 1 procs for 515 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.58993168 -128.59625617 -128.59625617 Force two-norm initial, final = 1.05556 1.63351e-05 Force max component initial, final = 1.03396 1.28829e-05 Final line search alpha, max atom move = 1 1.28829e-05 Iterations, force evaluations = 515 1030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2172 | 1.2172 | 1.2172 | 0.0 | 73.71 Neigh | 0.21897 | 0.21897 | 0.21897 | 0.0 | 13.26 Comm | 0.074349 | 0.074349 | 0.074349 | 0.0 | 4.50 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.01 Modify | 0.00063014 | 0.00063014 | 0.00063014 | 0.0 | 0.04 Other | | 0.14 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48303 ave 48303 max 48303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48303 Ave neighs/atom = 416.405 Neighbor list builds = 123 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 114599 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 114599 -128.66656 -128.66656 -134.64939 12.371289 0.46460609 -416.78407 -128.66656 0 114600 -128.6669 -128.6669 57.351291 91.923589 85.404592 -5.2743087 -128.6669 0 114700 -128.67479 -128.67479 -14.046038 -10.80622 -11.507925 -19.82397 -128.67479 0 114800 -128.67486 -128.67486 -0.082062764 -3.2072711 2.2803442 0.6807386 -128.67486 0 114900 -128.67486 -128.67486 -0.078889877 -0.26987949 -0.20392391 0.23713377 -128.67486 0 115000 -128.67486 -128.67486 0.054320269 0.53029334 -0.85076288 0.48343035 -128.67486 0 115100 -128.67486 -128.67486 0.011171186 0.0060951606 -0.032409354 0.059827753 -128.67486 0 115200 -128.67486 -128.67486 0.021174013 0.030922934 0.040289221 -0.007690114 -128.67486 0 115300 -128.67486 -128.67486 0.014211019 0.020918189 0.019363166 0.0023517035 -128.67486 0 115400 -128.67486 -128.67486 2.0888548e-07 1.9504415e-05 -6.4308342e-05 4.5430583e-05 -128.67486 0 115500 -128.67486 -128.67486 8.5931573e-08 2.1898181e-07 -4.8394689e-08 8.7207602e-08 -128.67486 0 115600 -128.67486 -128.67486 1.8939029e-10 -2.8305607e-08 2.2801216e-08 6.0725613e-09 -128.67486 0 115648 -128.67486 -128.67486 4.9787158e-10 -1.6374097e-09 4.3843545e-10 2.692589e-09 -128.67486 0 Loop time of 3.13405 on 1 procs for 1049 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.666559669 -128.674860694 -128.674860694 Force two-norm initial, final = 1.19309 9.91766e-12 Force max component initial, final = 1.169 7.55229e-12 Final line search alpha, max atom move = 1 7.55229e-12 Iterations, force evaluations = 1049 2098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4564 | 2.4564 | 2.4564 | 0.0 | 78.38 Neigh | 0.23783 | 0.23783 | 0.23783 | 0.0 | 7.59 Comm | 0.13262 | 0.13262 | 0.13262 | 0.0 | 4.23 Output | 0.00027585 | 0.00027585 | 0.00027585 | 0.0 | 0.01 Modify | 0.0011623 | 0.0011623 | 0.0011623 | 0.0 | 0.04 Other | | 0.3058 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48343 ave 48343 max 48343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48343 Ave neighs/atom = 416.75 Neighbor list builds = 152 Dangerous builds = 103 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 115648 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 115648 -128.75455 -128.75455 -151.35104 3.5075734 2.417256 -459.97795 -128.75455 0 115700 -128.76429 -128.76429 19.702504 41.545657 4.1596428 13.402213 -128.76429 0 115800 -128.76485 -128.76485 -1.5195547 1.2120776 -2.8953374 -2.8754041 -128.76485 0 115900 -128.76487 -128.76487 -0.81580265 -1.1600638 -0.70059023 -0.58675393 -128.76487 0 116000 -128.76487 -128.76487 0.095328956 -0.89682235 1.0453681 0.1374411 -128.76487 0 116100 -128.76487 -128.76487 0.15342528 -0.22844716 -0.0033195355 0.69204253 -128.76487 0 116200 -128.76487 -128.76487 -0.0040951129 0.016938667 -0.029432647 0.00020864105 -128.76487 0 116300 -128.76487 -128.76487 -0.042331542 -0.06422977 -0.033107845 -0.029657013 -128.76487 0 116400 -128.76487 -128.76487 -0.0180823 -0.0098367224 0.045448974 -0.089859152 -128.76487 0 116500 -128.76487 -128.76487 0.0032350588 0.025249092 -0.0077710539 -0.0077728617 -128.76487 0 116600 -128.76487 -128.76487 4.6347446e-06 -3.2985474e-05 7.1949529e-05 -2.5059821e-05 -128.76487 0 116700 -128.76487 -128.76487 -4.85372e-07 2.6776349e-07 2.3782211e-06 -4.1021006e-06 -128.76487 0 116799 -128.76487 -128.76487 -3.4105436e-09 -1.73794e-09 -4.5287447e-09 -3.9649461e-09 -128.76487 0 Loop time of 2.90093 on 1 procs for 1151 steps with 116 atoms 58.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.754550834 -128.764869744 -128.764869744 Force two-norm initial, final = 1.31619 2.8626e-11 Force max component initial, final = 1.28945 1.26887e-11 Final line search alpha, max atom move = 1 1.26887e-11 Iterations, force evaluations = 1151 2302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2857 | 2.2857 | 2.2857 | 0.0 | 78.79 Neigh | 0.27074 | 0.27074 | 0.27074 | 0.0 | 9.33 Comm | 0.070289 | 0.070289 | 0.070289 | 0.0 | 2.42 Output | 0.00027084 | 0.00027084 | 0.00027084 | 0.0 | 0.01 Modify | 0.0012345 | 0.0012345 | 0.0012345 | 0.0 | 0.04 Other | | 0.2726 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48347 ave 48347 max 48347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48347 Ave neighs/atom = 416.784 Neighbor list builds = 148 Dangerous builds = 101 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 116799 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 116799 -128.85281 -128.85281 -163.94096 -7.4221898 7.5982583 -491.99894 -128.85281 0 116800 -128.85329 -128.85329 68.007946 104.78021 107.5204 -8.2767757 -128.85329 0 116900 -128.86482 -128.86482 5.1628719 -4.1605027 15.987515 3.6616036 -128.86482 0 117000 -128.86493 -128.86493 0.92549031 0.57188313 0.39135021 1.8132376 -128.86493 0 117100 -128.86493 -128.86493 -0.023826226 0.036739797 0.069279321 -0.17749779 -128.86493 0 117200 -128.86493 -128.86493 0.0019104211 0.0008652561 0.0047126832 0.00015332398 -128.86493 0 117300 -128.86493 -128.86493 0.0044335382 -0.0037688024 0.0047210432 0.012348374 -128.86493 0 117400 -128.86493 -128.86493 2.790361e-05 -2.0603448e-05 7.0942966e-05 3.3371312e-05 -128.86493 0 117424 -128.86493 -128.86493 0.00019809925 -0.00032642084 0.00062610613 0.00029461245 -128.86493 0 Loop time of 1.97521 on 1 procs for 625 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.852813232 -128.864933542 -128.864933542 Force two-norm initial, final = 1.40818 2.16086e-06 Force max component initial, final = 1.3784 1.75313e-06 Final line search alpha, max atom move = 1 1.75313e-06 Iterations, force evaluations = 625 1250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3748 | 1.3748 | 1.3748 | 0.0 | 69.60 Neigh | 0.26034 | 0.26034 | 0.26034 | 0.0 | 13.18 Comm | 0.086189 | 0.086189 | 0.086189 | 0.0 | 4.36 Output | 0.00023127 | 0.00023127 | 0.00023127 | 0.0 | 0.01 Modify | 0.0007093 | 0.0007093 | 0.0007093 | 0.0 | 0.04 Other | | 0.2529 | | | 12.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48395 ave 48395 max 48395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48395 Ave neighs/atom = 417.198 Neighbor list builds = 148 Dangerous builds = 99 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 117424 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 117424 -128.95863 -128.95863 -172.25093 -24.39129 15.168824 -507.53031 -128.95863 0 117500 -128.97169 -128.97169 -11.312811 -9.3506853 -9.3657427 -15.222006 -128.97169 0 117600 -128.97188 -128.97188 0.76161417 -0.51192728 0.32749159 2.4692782 -128.97188 0 117700 -128.97188 -128.97188 0.28331335 0.27012923 0.33099479 0.24881601 -128.97188 0 117800 -128.97188 -128.97188 0.032661608 0.01284547 0.03830645 0.046832905 -128.97188 0 117900 -128.97188 -128.97188 0.00076894069 0.0016051026 0.00050201399 0.00019970544 -128.97188 0 118000 -128.97188 -128.97188 2.0789879e-05 3.4540833e-05 -4.9231808e-05 7.7060611e-05 -128.97188 0 118100 -128.97188 -128.97188 1.0162972e-06 4.3105277e-06 -1.3645741e-05 1.2384104e-05 -128.97188 0 118139 -128.97188 -128.97188 -8.6299368e-08 -7.8206663e-08 -3.229566e-07 1.4226516e-07 -128.97188 0 Loop time of 2.18106 on 1 procs for 715 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.958634269 -128.971883079 -128.971883079 Force two-norm initial, final = 1.45467 2.85701e-09 Force max component initial, final = 1.42102 9.03705e-10 Final line search alpha, max atom move = 1 9.03705e-10 Iterations, force evaluations = 715 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6682 | 1.6682 | 1.6682 | 0.0 | 76.48 Neigh | 0.2292 | 0.2292 | 0.2292 | 0.0 | 10.51 Comm | 0.098645 | 0.098645 | 0.098645 | 0.0 | 4.52 Output | 0.00016856 | 0.00016856 | 0.00016856 | 0.0 | 0.01 Modify | 0.00075984 | 0.00075984 | 0.00075984 | 0.0 | 0.03 Other | | 0.1841 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48403 ave 48403 max 48403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48403 Ave neighs/atom = 417.267 Neighbor list builds = 136 Dangerous builds = 103 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 118139 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 118139 -129.06659 -129.06659 -171.78581 -46.354255 27.196948 -496.20012 -129.06659 0 118200 -129.07871 -129.07871 -8.1863773 -9.4893711 -7.7623873 -7.3073734 -129.07871 0 118300 -129.07937 -129.07937 -7.2299566 -12.448262 4.7061217 -13.94773 -129.07937 0 118400 -129.07944 -129.07944 -0.30769272 -1.426098 1.226417 -0.7233972 -129.07944 0 118500 -129.07944 -129.07944 -0.22267899 -0.061298229 -0.42601238 -0.18072636 -129.07944 0 118600 -129.07944 -129.07944 -0.062235405 0.0002390879 0.044383827 -0.23132913 -129.07944 0 118700 -129.07944 -129.07944 0.0061461718 0.016780185 0.011274731 -0.0096164008 -129.07944 0 118800 -129.07944 -129.07944 0.0064134358 0.004937994 0.0073288006 0.006973513 -129.07944 0 118900 -129.07944 -129.07944 3.6391119e-05 2.642143e-05 3.2542769e-05 5.020916e-05 -129.07944 0 119000 -129.07944 -129.07944 2.3587643e-09 -1.3077315e-09 2.2889541e-09 6.0950702e-09 -129.07944 0 119061 -129.07944 -129.07944 -4.2114222e-10 -1.3779614e-10 -1.8335556e-09 7.0792506e-10 -129.07944 0 Loop time of 1.96776 on 1 procs for 922 steps with 116 atoms 75.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.066590242 -129.079440059 -129.079440059 Force two-norm initial, final = 1.42817 6.28853e-12 Force max component initial, final = 1.38842 5.12742e-12 Final line search alpha, max atom move = 1 5.12742e-12 Iterations, force evaluations = 922 1844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3414 | 1.3414 | 1.3414 | 0.0 | 68.17 Neigh | 0.40081 | 0.40081 | 0.40081 | 0.0 | 20.37 Comm | 0.076672 | 0.076672 | 0.076672 | 0.0 | 3.90 Output | 0.00019574 | 0.00019574 | 0.00019574 | 0.0 | 0.01 Modify | 0.0010231 | 0.0010231 | 0.0010231 | 0.0 | 0.05 Other | | 0.1476 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48481 ave 48481 max 48481 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48481 Ave neighs/atom = 417.94 Neighbor list builds = 236 Dangerous builds = 171 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 119061 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 119061 -129.1672 -129.1672 -160.71644 -73.367024 43.354004 -452.13631 -129.1672 0 119100 -129.17704 -129.17704 33.223645 23.599464 45.424681 30.64679 -129.17704 0 119200 -129.17774 -129.17774 0.97667219 1.6940695 0.094287316 1.1416598 -129.17774 0 119300 -129.17776 -129.17776 0.0070577913 -0.52172382 2.0650457 -1.5221485 -129.17776 0 119400 -129.17776 -129.17776 -0.69740183 0.22551345 2.4315779 -4.7492968 -129.17776 0 119500 -129.17776 -129.17776 0.087704734 0.18320878 -0.17835108 0.2582565 -129.17776 0 119600 -129.17776 -129.17776 0.00019250785 0.0013884655 -0.0081856717 0.0073747298 -129.17776 0 119700 -129.17776 -129.17776 3.1424516e-06 -1.1099438e-05 2.4032912e-05 -3.5061184e-06 -129.17776 0 119800 -129.17776 -129.17776 -1.4286233e-08 -1.2851796e-08 -9.1487779e-10 -2.9092026e-08 -129.17776 0 119887 -129.17776 -129.17776 -2.5484867e-09 -5.121255e-09 -5.2711085e-09 2.7469035e-09 -129.17776 0 Loop time of 2.62864 on 1 procs for 826 steps with 116 atoms 51.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.167199232 -129.1777642 -129.1777642 Force two-norm initial, final = 1.31533 3.72709e-11 Force max component initial, final = 1.26437 1.47316e-11 Final line search alpha, max atom move = 1 1.47316e-11 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9526 | 1.9526 | 1.9526 | 0.0 | 74.28 Neigh | 0.31857 | 0.31857 | 0.31857 | 0.0 | 12.12 Comm | 0.062113 | 0.062113 | 0.062113 | 0.0 | 2.36 Output | 0.00021482 | 0.00021482 | 0.00021482 | 0.0 | 0.01 Modify | 0.00092363 | 0.00092363 | 0.00092363 | 0.0 | 0.04 Other | | 0.2942 | | | 11.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48513 ave 48513 max 48513 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48513 Ave neighs/atom = 418.216 Neighbor list builds = 200 Dangerous builds = 143 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 119887 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 119887 -129.24811 -129.24811 -126.84072 -98.770729 68.120393 -349.87182 -129.24811 0 119900 -129.2533 -129.2533 -9.5759208 -14.014955 -3.2492548 -11.463553 -129.2533 0 120000 -129.25441 -129.25441 -1.330337 -0.84373576 -3.9898254 0.84255008 -129.25441 0 120100 -129.25449 -129.25449 1.1120748 1.9866176 -0.0032366154 1.3528434 -129.25449 0 120200 -129.25449 -129.25449 -0.44636864 0.26992602 -0.40675963 -1.2022723 -129.25449 0 120300 -129.25449 -129.25449 -0.018046394 -0.029628345 -0.01806509 -0.0064457463 -129.25449 0 120400 -129.25449 -129.25449 -0.021527855 -0.013896826 -0.03752751 -0.013159229 -129.25449 0 120500 -129.25449 -129.25449 -0.0077318802 -0.008535442 -0.0057686837 -0.0088915148 -129.25449 0 120551 -129.25449 -129.25449 0.0059070249 0.0069259782 0.0074844394 0.003310657 -129.25449 0 Loop time of 1.71302 on 1 procs for 664 steps with 116 atoms 59.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.248112067 -129.254489223 -129.254489223 Force two-norm initial, final = 1.05606 5.11121e-05 Force max component initial, final = 0.977879 2.09073e-05 Final line search alpha, max atom move = 1 2.09073e-05 Iterations, force evaluations = 664 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3616 | 1.3616 | 1.3616 | 0.0 | 79.48 Neigh | 0.11064 | 0.11064 | 0.11064 | 0.0 | 6.46 Comm | 0.055296 | 0.055296 | 0.055296 | 0.0 | 3.23 Output | 0.00016427 | 0.00016427 | 0.00016427 | 0.0 | 0.01 Modify | 0.00081229 | 0.00081229 | 0.00081229 | 0.0 | 0.05 Other | | 0.1845 | | | 10.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48545 ave 48545 max 48545 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48545 Ave neighs/atom = 418.491 Neighbor list builds = 121 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 120551 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 120551 -129.297 -129.297 -79.122471 -124.01675 94.05496 -207.40562 -129.297 0 120600 -129.29906 -129.29906 -0.19751758 21.024038 -13.4753 -8.1412915 -129.29906 0 120700 -129.29921 -129.29921 -3.0947578 -4.1538769 -5.8431524 0.71275599 -129.29921 0 120800 -129.29921 -129.29921 0.059914182 0.76276165 -0.31724553 -0.26577357 -129.29921 0 120900 -129.29921 -129.29921 0.076600755 0.13617662 -0.012844526 0.10647017 -129.29921 0 121000 -129.29921 -129.29921 0.00023189976 -0.00028181363 -7.6754305e-05 0.0010542672 -129.29921 0 121100 -129.29921 -129.29921 0.00012492196 0.00020808359 7.5164334e-05 9.1517971e-05 -129.29921 0 121200 -129.29921 -129.29921 2.6148296e-06 5.4806891e-06 5.0957931e-07 1.8542204e-06 -129.29921 0 121300 -129.29921 -129.29921 1.1112615e-08 -4.3511612e-08 -1.4295694e-08 9.1145152e-08 -129.29921 0 121351 -129.29921 -129.29921 4.5578004e-09 2.5412767e-09 5.5813961e-09 5.5507283e-09 -129.29921 0 Loop time of 1.40988 on 1 procs for 800 steps with 116 atoms 81.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.297001884 -129.299213366 -129.299213366 Force two-norm initial, final = 0.735808 2.44352e-11 Force max component initial, final = 0.579464 1.55865e-11 Final line search alpha, max atom move = 1 1.55865e-11 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0572 | 1.0572 | 1.0572 | 0.0 | 74.98 Neigh | 0.15832 | 0.15832 | 0.15832 | 0.0 | 11.23 Comm | 0.063619 | 0.063619 | 0.063619 | 0.0 | 4.51 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.01 Modify | 0.00079751 | 0.00079751 | 0.00079751 | 0.0 | 0.06 Other | | 0.1298 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48537 ave 48537 max 48537 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48537 Ave neighs/atom = 418.422 Neighbor list builds = 108 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 121351 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 121351 -129.30845 -129.30845 -16.441599 -125.3706 118.84829 -42.802488 -129.30845 0 121400 -129.30863 -129.30863 -1.2489021 -0.96560713 -1.1190838 -1.6620154 -129.30863 0 121500 -129.30863 -129.30863 -0.038085426 -0.00042358467 0.035001766 -0.14883446 -129.30863 0 121600 -129.30863 -129.30863 -0.028641024 -0.05788654 -0.010221768 -0.017814764 -129.30863 0 121700 -129.30863 -129.30863 -0.020904033 -0.010006677 -0.010312278 -0.042393144 -129.30863 0 121800 -129.30863 -129.30863 1.0432054e-05 4.299797e-05 -4.0127986e-05 2.8426179e-05 -129.30863 0 121900 -129.30863 -129.30863 3.996995e-07 -8.8383607e-07 -1.1759427e-05 1.3842361e-05 -129.30863 0 122000 -129.30863 -129.30863 -3.6870359e-10 -5.1900323e-08 2.2069597e-08 2.8724615e-08 -129.30863 0 122100 -129.30863 -129.30863 -7.6577935e-10 -1.6973567e-09 5.444256e-10 -1.144407e-09 -129.30863 0 122105 -129.30863 -129.30863 3.7261316e-09 8.1239149e-10 5.1398016e-09 5.2262016e-09 -129.30863 0 Loop time of 2.02224 on 1 procs for 754 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.30845242 -129.308630198 -129.308630198 Force two-norm initial, final = 0.497865 2.15242e-11 Force max component initial, final = 0.35019 1.45982e-11 Final line search alpha, max atom move = 1 1.45982e-11 Iterations, force evaluations = 754 1508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6731 | 1.6731 | 1.6731 | 0.0 | 82.73 Neigh | 0.026161 | 0.026161 | 0.026161 | 0.0 | 1.29 Comm | 0.036641 | 0.036641 | 0.036641 | 0.0 | 1.81 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.01 Modify | 0.027231 | 0.027231 | 0.027231 | 0.0 | 1.35 Other | | 0.259 | | | 12.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48537 ave 48537 max 48537 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48537 Ave neighs/atom = 418.422 Neighbor list builds = 28 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 122105 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 122105 -129.28312 -129.28312 45.166278 8.5601491 6.8662245 120.07246 -129.28312 0 122200 -129.28379 -129.28379 -2.3995258 -2.7638948 0.41534242 -4.850025 -129.28379 0 122300 -129.2838 -129.2838 0.43587897 0.54815641 0.21863483 0.54084567 -129.2838 0 122400 -129.2838 -129.2838 0.30393853 0.20564568 0.24038417 0.46578573 -129.2838 0 122500 -129.2838 -129.2838 -0.00079883604 -0.0029099264 -0.013887537 0.014400955 -129.2838 0 122600 -129.2838 -129.2838 -0.00027856104 -0.00025434641 -4.3878483e-05 -0.00053745823 -129.2838 0 122700 -129.2838 -129.2838 -3.9983449e-07 1.1418338e-06 3.723166e-06 -6.0645033e-06 -129.2838 0 122740 -129.2838 -129.2838 -1.147247e-06 -4.2587115e-06 -2.2247342e-06 3.0417047e-06 -129.2838 0 Loop time of 1.51141 on 1 procs for 635 steps with 116 atoms 62.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.283117283 -129.28379936 -129.28379936 Force two-norm initial, final = 0.345311 1.59272e-08 Force max component initial, final = 0.335376 1.18967e-08 Final line search alpha, max atom move = 1 1.18967e-08 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2099 | 1.2099 | 1.2099 | 0.0 | 80.05 Neigh | 0.11555 | 0.11555 | 0.11555 | 0.0 | 7.65 Comm | 0.051299 | 0.051299 | 0.051299 | 0.0 | 3.39 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.01 Modify | 0.00072503 | 0.00072503 | 0.00072503 | 0.0 | 0.05 Other | | 0.1338 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48545 ave 48545 max 48545 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48545 Ave neighs/atom = 418.491 Neighbor list builds = 64 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 122740 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 122740 -129.25765 -129.25765 47.03187 -111.81912 126.39992 126.51481 -129.25765 0 122800 -129.25843 -129.25843 -1.4370627 7.1252114 -10.569002 -0.86739766 -129.25843 0 122900 -129.25846 -129.25846 1.1296468 1.024356 1.7832266 0.58135774 -129.25846 0 123000 -129.25846 -129.25846 0.32579132 0.26158151 0.28206332 0.43372913 -129.25846 0 123100 -129.25846 -129.25846 -0.24643876 -0.27108182 -0.21618229 -0.25205218 -129.25846 0 123200 -129.25846 -129.25846 -0.082998158 -0.045234873 -0.10413975 -0.099619853 -129.25846 0 123300 -129.25846 -129.25846 0.079820975 0.032492797 0.21068569 -0.0037155629 -129.25846 0 123400 -129.25846 -129.25846 0.04152078 0.051557249 0.020311338 0.052693754 -129.25846 0 123500 -129.25846 -129.25846 0.0016253816 0.0054036208 0.00079965007 -0.001327126 -129.25846 0 123600 -129.25846 -129.25846 0.0067145149 0.00087033225 0.010279418 0.0089937948 -129.25846 0 123700 -129.25846 -129.25846 -5.5439194e-05 -0.00024342561 9.0647381e-06 6.8043291e-05 -129.25846 0 123800 -129.25846 -129.25846 -1.8634418e-07 -1.5485399e-06 -0.00018257175 0.00018356126 -129.25846 0 123895 -129.25846 -129.25846 -1.5553891e-09 -1.4973407e-08 1.522027e-08 -4.9130299e-09 -129.25846 0 Loop time of 2.6877 on 1 procs for 1155 steps with 116 atoms 60.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.257645437 -129.258463415 -129.258463415 Force two-norm initial, final = 0.594549 6.14696e-11 Force max component initial, final = 0.353412 4.25131e-11 Final line search alpha, max atom move = 1 4.25131e-11 Iterations, force evaluations = 1155 2310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1764 | 2.1764 | 2.1764 | 0.0 | 80.97 Neigh | 0.070734 | 0.070734 | 0.070734 | 0.0 | 2.63 Comm | 0.084534 | 0.084534 | 0.084534 | 0.0 | 3.15 Output | 0.000278 | 0.000278 | 0.000278 | 0.0 | 0.01 Modify | 0.0012591 | 0.0012591 | 0.0012591 | 0.0 | 0.05 Other | | 0.3545 | | | 13.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48577 ave 48577 max 48577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48577 Ave neighs/atom = 418.767 Neighbor list builds = 78 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 123895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 123895 -129.21508 -129.21508 79.50104 -98.32584 124.04681 212.78215 -129.21508 0 123900 -129.2161 -129.2161 -243.86677 -445.19771 -105.95658 -180.44602 -129.2161 0 124000 -129.21712 -129.21712 10.261575 6.4924803 11.404978 12.887267 -129.21712 0 124100 -129.21712 -129.21712 -0.027345675 -0.11635219 0.078687308 -0.044372138 -129.21712 0 124200 -129.21712 -129.21712 0.052152577 -0.023191565 0.098595414 0.081053883 -129.21712 0 124300 -129.21712 -129.21712 -0.026840095 -0.04115083 -0.019630119 -0.019739335 -129.21712 0 124400 -129.21712 -129.21712 -0.0014719575 -0.0013080366 -0.0011172607 -0.0019905753 -129.21712 0 124500 -129.21712 -129.21712 -1.2154488e-05 -2.3686969e-05 8.8963862e-06 -2.1672881e-05 -129.21712 0 124600 -129.21712 -129.21712 3.9901602e-09 3.3488142e-07 -1.0510858e-07 -2.1780236e-07 -129.21712 0 124652 -129.21712 -129.21712 1.6458891e-07 2.9991238e-07 1.3478675e-08 1.8037568e-07 -129.21712 0 Loop time of 2.26202 on 1 procs for 757 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.215078145 -129.217122198 -129.217122198 Force two-norm initial, final = 0.752526 1.52458e-09 Force max component initial, final = 0.59447 8.38256e-10 Final line search alpha, max atom move = 1 8.38256e-10 Iterations, force evaluations = 757 1514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6373 | 1.6373 | 1.6373 | 0.0 | 72.38 Neigh | 0.23827 | 0.23827 | 0.23827 | 0.0 | 10.53 Comm | 0.134 | 0.134 | 0.134 | 0.0 | 5.92 Output | 0.0001955 | 0.0001955 | 0.0001955 | 0.0 | 0.01 Modify | 0.0008347 | 0.0008347 | 0.0008347 | 0.0 | 0.04 Other | | 0.2514 | | | 11.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48537 ave 48537 max 48537 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48537 Ave neighs/atom = 418.422 Neighbor list builds = 94 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 124652 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 124652 -129.1677 -129.1677 90.711008 -81.573278 109.55003 244.15627 -129.1677 0 124700 -129.17012 -129.17012 5.9478929 9.6838354 -15.947829 24.107672 -129.17012 0 124800 -129.17028 -129.17028 -0.37638604 -0.14028236 -1.4262352 0.43735946 -129.17028 0 124900 -129.1703 -129.1703 -0.078019391 0.091831753 -0.74333079 0.41744086 -129.1703 0 125000 -129.1703 -129.1703 0.47804744 0.94579737 0.28171451 0.20663045 -129.1703 0 125100 -129.1703 -129.1703 -0.048076696 -0.0571382 -0.057273451 -0.029818437 -129.1703 0 125200 -129.1703 -129.1703 -0.026843896 -0.028032171 0.0024999383 -0.054999456 -129.1703 0 125300 -129.1703 -129.1703 -0.16634213 -0.33085472 -0.061076236 -0.10709544 -129.1703 0 125400 -129.1703 -129.1703 -0.0089110629 0.01338521 -0.012358036 -0.027760363 -129.1703 0 125500 -129.1703 -129.1703 -0.033862765 -0.077168378 -0.073227806 0.048807889 -129.1703 0 125600 -129.1703 -129.1703 0.0052286494 0.0029717902 0.00052368582 0.012190472 -129.1703 0 125700 -129.1703 -129.1703 -0.0018114572 -0.0014855774 0.002266521 -0.0062153152 -129.1703 0 125800 -129.1703 -129.1703 0.010922658 0.0070882591 0.016176778 0.0095029368 -129.1703 0 125900 -129.1703 -129.1703 -0.0066533826 -0.0079523552 -0.0046762029 -0.0073315897 -129.1703 0 126000 -129.1703 -129.1703 0.0017104361 0.0018016565 0.0016594631 0.0016701888 -129.1703 0 126100 -129.1703 -129.1703 -1.3493081e-06 -4.5169786e-05 4.8278017e-05 -7.1561553e-06 -129.1703 0 126184 -129.1703 -129.1703 -1.1533672e-10 -8.4168417e-10 -8.5967476e-11 5.8164149e-10 -129.1703 0 Loop time of 4.11874 on 1 procs for 1532 steps with 116 atoms 53.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.167701547 -129.170296322 -129.170296322 Force two-norm initial, final = 0.79605 1.04403e-11 Force max component initial, final = 0.682268 2.83111e-12 Final line search alpha, max atom move = 1 2.83111e-12 Iterations, force evaluations = 1532 3063 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2875 | 3.2875 | 3.2875 | 0.0 | 79.82 Neigh | 0.31692 | 0.31692 | 0.31692 | 0.0 | 7.69 Comm | 0.1907 | 0.1907 | 0.1907 | 0.0 | 4.63 Output | 0.00037813 | 0.00037813 | 0.00037813 | 0.0 | 0.01 Modify | 0.0016837 | 0.0016837 | 0.0016837 | 0.0 | 0.04 Other | | 0.3215 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48513 ave 48513 max 48513 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48513 Ave neighs/atom = 418.216 Neighbor list builds = 146 Dangerous builds = 99 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 126184 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 126184 -129.12311 -129.12311 86.090757 -67.350809 91.591229 234.03185 -129.12311 0 126200 -129.12503 -129.12503 -62.285509 -69.346864 -36.184725 -81.324939 -129.12503 0 126300 -129.12547 -129.12547 0.30291451 0.439828 -0.0992923 0.56820783 -129.12547 0 126400 -129.12548 -129.12548 -0.14087727 -0.099944825 -0.18281038 -0.1398766 -129.12548 0 126500 -129.12548 -129.12548 -0.19287251 -0.39663846 -0.13210686 -0.049872222 -129.12548 0 126600 -129.12548 -129.12548 -0.0296645 0.00055127975 -0.079692212 -0.0098525688 -129.12548 0 126700 -129.12548 -129.12548 -0.0025058045 -0.0068366204 -0.0007027811 2.1987945e-05 -129.12548 0 126800 -129.12548 -129.12548 0.0045021957 0.01538817 -0.00067013525 -0.0012114476 -129.12548 0 126900 -129.12548 -129.12548 -4.5405512e-05 0.00083739851 0.0012831089 -0.0022567239 -129.12548 0 127000 -129.12548 -129.12548 -1.0243575e-06 -8.8139713e-06 1.7430503e-06 3.9978484e-06 -129.12548 0 127002 -129.12548 -129.12548 -2.2930441e-06 -2.1110482e-06 -1.6730992e-06 -3.0949848e-06 -129.12548 0 Loop time of 1.76052 on 1 procs for 818 steps with 116 atoms 70.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.123111678 -129.125479615 -129.125479615 Force two-norm initial, final = 0.74128 1.16265e-08 Force max component initial, final = 0.654137 8.65031e-09 Final line search alpha, max atom move = 1 8.65031e-09 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4145 | 1.4145 | 1.4145 | 0.0 | 80.35 Neigh | 0.10903 | 0.10903 | 0.10903 | 0.0 | 6.19 Comm | 0.10865 | 0.10865 | 0.10865 | 0.0 | 6.17 Output | 0.00023389 | 0.00023389 | 0.00023389 | 0.0 | 0.01 Modify | 0.00092602 | 0.00092602 | 0.00092602 | 0.0 | 0.05 Other | | 0.1271 | | | 7.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48473 ave 48473 max 48473 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48473 Ave neighs/atom = 417.871 Neighbor list builds = 91 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 127002 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 127002 -129.08561 -129.08561 73.99519 -50.116921 73.316452 198.78604 -129.08561 0 127100 -129.0873 -129.0873 0.93303613 1.3652149 1.3640666 0.069826898 -129.0873 0 127200 -129.08732 -129.08732 0.12845541 1.571077 -1.3709229 0.18521208 -129.08732 0 127300 -129.08733 -129.08733 0.48086405 0.31754897 0.88038903 0.24465416 -129.08733 0 127400 -129.08733 -129.08733 -0.022869986 -0.0099958049 -0.035592461 -0.023021693 -129.08733 0 127500 -129.08733 -129.08733 0.027973119 -0.046592573 0.039943798 0.090568132 -129.08733 0 127600 -129.08733 -129.08733 0.0066196896 0.0073079071 0.0061697691 0.0063813927 -129.08733 0 127692 -129.08733 -129.08733 0.0012040471 0.0010188524 0.00057228423 0.0020210047 -129.08733 0 Loop time of 1.18528 on 1 procs for 690 steps with 116 atoms 96.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.085606089 -129.087326702 -129.087326702 Force two-norm initial, final = 0.620781 8.45582e-06 Force max component initial, final = 0.555755 5.65004e-06 Final line search alpha, max atom move = 1 5.65004e-06 Iterations, force evaluations = 690 1380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90273 | 0.90273 | 0.90273 | 0.0 | 76.16 Neigh | 0.10658 | 0.10658 | 0.10658 | 0.0 | 8.99 Comm | 0.045274 | 0.045274 | 0.045274 | 0.0 | 3.82 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.01 Modify | 0.00084734 | 0.00084734 | 0.00084734 | 0.0 | 0.07 Other | | 0.1297 | | | 10.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48481 ave 48481 max 48481 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48481 Ave neighs/atom = 417.94 Neighbor list builds = 104 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 127692 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 127692 -129.05742 -129.05742 54.811804 -35.801483 50.934214 149.30268 -129.05742 0 127700 -129.05809 -129.05809 -7.218602 -3.895026 -6.3475047 -11.413275 -129.05809 0 127800 -129.0584 -129.0584 0.043730984 0.1846083 0.62213023 -0.67554557 -129.0584 0 127900 -129.05841 -129.05841 -0.10774849 -0.25741242 0.15309064 -0.21892371 -129.05841 0 128000 -129.05841 -129.05841 -0.020922073 0.11664161 -0.0634311 -0.11597673 -129.05841 0 128100 -129.05841 -129.05841 0.025080729 -0.022875732 0.056410126 0.041707792 -129.05841 0 128200 -129.05841 -129.05841 0.052915413 0.061805247 0.024063025 0.072877967 -129.05841 0 128300 -129.05841 -129.05841 -0.045743552 -0.067160517 -0.029390058 -0.040680081 -129.05841 0 128400 -129.05841 -129.05841 -0.0011943512 -0.0035151183 -0.0084049998 0.0083370646 -129.05841 0 128500 -129.05841 -129.05841 0.0052850099 0.0049251966 0.0097907871 0.0011390459 -129.05841 0 128561 -129.05841 -129.05841 -9.9371863e-06 -7.1202383e-05 -7.9456376e-05 0.0001208472 -129.05841 0 Loop time of 1.55556 on 1 procs for 869 steps with 116 atoms 88.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.057423332 -129.058407153 -129.058407153 Force two-norm initial, final = 0.46153 6.46222e-07 Force max component initial, final = 0.4175 3.37921e-07 Final line search alpha, max atom move = 1 3.37921e-07 Iterations, force evaluations = 869 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2236 | 1.2236 | 1.2236 | 0.0 | 78.66 Neigh | 0.13438 | 0.13438 | 0.13438 | 0.0 | 8.64 Comm | 0.051044 | 0.051044 | 0.051044 | 0.0 | 3.28 Output | 0.0002346 | 0.0002346 | 0.0002346 | 0.0 | 0.02 Modify | 0.0010917 | 0.0010917 | 0.0010917 | 0.0 | 0.07 Other | | 0.1452 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48513 ave 48513 max 48513 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48513 Ave neighs/atom = 418.216 Neighbor list builds = 78 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 128561 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 128561 -129.03975 -129.03975 33.755121 -22.788 30.294069 93.759293 -129.03975 0 128600 -129.04011 -129.04011 -0.13389433 -3.7987293 0.77985019 2.6171961 -129.04011 0 128700 -129.04014 -129.04014 0.063960285 1.8317012 -1.5664933 -0.073327115 -129.04014 0 128800 -129.04014 -129.04014 0.2470583 0.39354938 -0.23148521 0.57911074 -129.04014 0 128900 -129.04014 -129.04014 -0.029375021 0.015295499 0.0044941975 -0.10791476 -129.04014 0 129000 -129.04014 -129.04014 0.0017877265 0.0019776729 0.0021104828 0.0012750238 -129.04014 0 129031 -129.04014 -129.04014 -0.00015620676 -0.00011700072 -0.00026384248 -8.7777082e-05 -129.04014 0 Loop time of 1.0691 on 1 procs for 470 steps with 116 atoms 77.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.039749666 -129.040143144 -129.040143144 Force two-norm initial, final = 0.288628 1.80955e-06 Force max component initial, final = 0.262224 7.37974e-07 Final line search alpha, max atom move = 1 7.37974e-07 Iterations, force evaluations = 470 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76032 | 0.76032 | 0.76032 | 0.0 | 71.12 Neigh | 0.17889 | 0.17889 | 0.17889 | 0.0 | 16.73 Comm | 0.033345 | 0.033345 | 0.033345 | 0.0 | 3.12 Output | 0.00013757 | 0.00013757 | 0.00013757 | 0.0 | 0.01 Modify | 0.00055408 | 0.00055408 | 0.00055408 | 0.0 | 0.05 Other | | 0.09586 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48507 ave 48507 max 48507 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48507 Ave neighs/atom = 418.164 Neighbor list builds = 119 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 129031 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 129031 -129.03315 -129.03315 15.061635 -7.6224357 14.832895 37.974447 -129.03315 0 129100 -129.03321 -129.03321 -0.19313754 0.1565419 -0.75291165 0.016957124 -129.03321 0 129200 -129.03321 -129.03321 0.086043602 0.078793773 0.029480156 0.14985688 -129.03321 0 129300 -129.03321 -129.03321 0.11263666 0.2065275 0.14036798 -0.008985511 -129.03321 0 129400 -129.03321 -129.03321 -0.10503344 -0.17450919 -0.055935775 -0.084655345 -129.03321 0 129500 -129.03321 -129.03321 0.062205675 0.016911539 0.10064295 0.069062534 -129.03321 0 129600 -129.03321 -129.03321 0.0064470695 -0.052830225 0.019175457 0.052995977 -129.03321 0 129700 -129.03321 -129.03321 0.00057375282 0.0012169506 0.0072456011 -0.0067412932 -129.03321 0 129701 -129.03321 -129.03321 -0.0015103281 -0.0072713465 -0.011139167 0.013879529 -129.03321 0 Loop time of 1.19596 on 1 procs for 670 steps with 116 atoms 86.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.033152734 -129.033214388 -129.033214388 Force two-norm initial, final = 0.118133 6.59101e-05 Force max component initial, final = 0.106217 3.88219e-05 Final line search alpha, max atom move = 1 3.88219e-05 Iterations, force evaluations = 670 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96672 | 0.96672 | 0.96672 | 0.0 | 80.83 Neigh | 0.039789 | 0.039789 | 0.039789 | 0.0 | 3.33 Comm | 0.05871 | 0.05871 | 0.05871 | 0.0 | 4.91 Output | 0.0001905 | 0.0001905 | 0.0001905 | 0.0 | 0.02 Modify | 0.0007596 | 0.0007596 | 0.0007596 | 0.0 | 0.06 Other | | 0.1298 | | | 10.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48520 ave 48520 max 48520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48520 Ave neighs/atom = 418.276 Neighbor list builds = 38 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 129701 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 129701 -129.03769 -129.03769 -8.7612282 3.6177129 -7.535818 -22.365579 -129.03769 0 129800 -129.03771 -129.03771 -0.46412684 -0.2068753 -1.1669961 -0.018509126 -129.03771 0 129900 -129.03771 -129.03771 0.22561876 0.13839313 0.41100777 0.12745537 -129.03771 0 130000 -129.03771 -129.03771 0.010578867 0.060167276 -0.014441606 -0.013989068 -129.03771 0 130100 -129.03771 -129.03771 -0.00012884759 0.0013045932 -0.0025372201 0.00084608412 -129.03771 0 130200 -129.03771 -129.03771 -0.0072274402 -0.0075156516 -0.0051469066 -0.0090197623 -129.03771 0 130300 -129.03771 -129.03771 -0.0056337002 -0.0097948241 -0.0015013935 -0.0056048829 -129.03771 0 130400 -129.03771 -129.03771 -0.00015110646 -0.00012932883 -0.00020061043 -0.00012338011 -129.03771 0 130474 -129.03771 -129.03771 -2.7618983e-07 -1.5231054e-07 -2.7251078e-07 -4.0374817e-07 -129.03771 0 Loop time of 1.32192 on 1 procs for 773 steps with 116 atoms 91.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -129.037688041 -129.037709974 -129.037709974 Force two-norm initial, final = 0.0680771 6.51188e-09 Force max component initial, final = 0.0625608 1.41395e-09 Final line search alpha, max atom move = 0.5 7.06977e-10 Iterations, force evaluations = 773 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1004 | 1.1004 | 1.1004 | 0.0 | 83.24 Neigh | 0.032241 | 0.032241 | 0.032241 | 0.0 | 2.44 Comm | 0.043667 | 0.043667 | 0.043667 | 0.0 | 3.30 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.01 Modify | 0.00090885 | 0.00090885 | 0.00090885 | 0.0 | 0.07 Other | | 0.1446 | | | 10.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48550 ave 48550 max 48550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48550 Ave neighs/atom = 418.534 Neighbor list builds = 30 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 130474 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 130474 -129.0533 -129.0533 -29.240988 17.659593 -26.175759 -79.206797 -129.0533 0 130500 -129.05356 -129.05356 -3.4696648 4.0071142 -9.4582737 -4.9578349 -129.05356 0 130600 -129.05358 -129.05358 0.030747396 0.38401012 -0.42612293 0.13435499 -129.05358 0 130700 -129.05358 -129.05358 -0.28598151 -0.55445896 -0.15058129 -0.15290429 -129.05358 0 130800 -129.05358 -129.05358 0.016080194 0.087702167 0.061961769 -0.10142335 -129.05358 0 130900 -129.05358 -129.05358 0.00014204579 -0.0028192737 0.0088698195 -0.0056244084 -129.05358 0 131000 -129.05358 -129.05358 -0.0001131717 -2.291064e-05 3.4012237e-05 -0.00035061671 -129.05358 0 131100 -129.05358 -129.05358 -0.00016767373 -0.00022235522 0.00032358928 -0.00060425524 -129.05358 0 131200 -129.05358 -129.05358 5.6894436e-07 4.6377518e-06 -1.5748194e-07 -2.7734367e-06 -129.05358 0 131300 -129.05358 -129.05358 3.1186147e-08 3.0966965e-08 3.1423417e-08 3.1168059e-08 -129.05358 0 131372 -129.05358 -129.05358 -1.1077313e-09 -1.9316658e-09 6.195142e-10 -2.0110422e-09 -129.05358 0 Loop time of 2.06369 on 1 procs for 898 steps with 116 atoms 66.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.053301541 -129.053584342 -129.053584342 Force two-norm initial, final = 0.243126 8.59414e-12 Force max component initial, final = 0.221551 5.62518e-12 Final line search alpha, max atom move = 1 5.62518e-12 Iterations, force evaluations = 898 1796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.727 | 1.727 | 1.727 | 0.0 | 83.68 Neigh | 0.074637 | 0.074637 | 0.074637 | 0.0 | 3.62 Comm | 0.076022 | 0.076022 | 0.076022 | 0.0 | 3.68 Output | 0.00024176 | 0.00024176 | 0.00024176 | 0.0 | 0.01 Modify | 0.001024 | 0.001024 | 0.001024 | 0.0 | 0.05 Other | | 0.1848 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48590 ave 48590 max 48590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48590 Ave neighs/atom = 418.879 Neighbor list builds = 74 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 131372 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 131372 -129.07953 -129.07953 -46.306082 33.622423 -43.884165 -128.65651 -129.07953 0 131400 -129.08024 -129.08024 -1.9501162 0.4847365 -1.1908515 -5.1442337 -129.08024 0 131500 -129.08031 -129.08031 0.51333632 2.8826125 -0.47633163 -0.86627189 -129.08031 0 131600 -129.08031 -129.08031 0.00037593389 -0.033234714 0.020515452 0.013847064 -129.08031 0 131700 -129.08031 -129.08031 0.071558369 0.024683815 0.08039143 0.10959986 -129.08031 0 131800 -129.08031 -129.08031 -0.0048571456 -0.0032053127 -0.003551198 -0.0078149261 -129.08031 0 131858 -129.08031 -129.08031 -1.5594635e-06 -4.9557416e-05 5.9782354e-05 -1.4903328e-05 -129.08031 0 Loop time of 0.922129 on 1 procs for 486 steps with 116 atoms 82.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.079529237 -129.080314572 -129.080314572 Force two-norm initial, final = 0.399447 2.49976e-07 Force max component initial, final = 0.359835 1.67183e-07 Final line search alpha, max atom move = 1 1.67183e-07 Iterations, force evaluations = 486 972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70602 | 0.70602 | 0.70602 | 0.0 | 76.56 Neigh | 0.099006 | 0.099006 | 0.099006 | 0.0 | 10.74 Comm | 0.03031 | 0.03031 | 0.03031 | 0.0 | 3.29 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.01 Modify | 0.00052047 | 0.00052047 | 0.00052047 | 0.0 | 0.06 Other | | 0.08616 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48574 ave 48574 max 48574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48574 Ave neighs/atom = 418.741 Neighbor list builds = 89 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 131858 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 131858 -129.11531 -129.11531 -64.831766 42.825524 -62.420577 -174.90025 -129.11531 0 131900 -129.11667 -129.11667 1.9265404 2.6206297 1.6977572 1.4612343 -129.11667 0 132000 -129.11676 -129.11676 -1.3885118 -3.0328126 0.65480408 -1.7875269 -129.11676 0 132100 -129.11677 -129.11677 -0.015294018 -0.013001131 -0.014137279 -0.018743645 -129.11677 0 132200 -129.11677 -129.11677 -0.10650704 -0.10688561 -0.099758605 -0.1128769 -129.11677 0 132300 -129.11677 -129.11677 -0.010224716 -0.016574589 -0.010431278 -0.0036682805 -129.11677 0 132400 -129.11677 -129.11677 -0.016766183 -0.057683631 0.027617805 -0.020232723 -129.11677 0 132500 -129.11677 -129.11677 -0.0027654282 -0.0066145189 -0.0085696541 0.0068878883 -129.11677 0 132600 -129.11677 -129.11677 0.00044682711 0.00064990656 -0.0022560052 0.0029465799 -129.11677 0 132700 -129.11677 -129.11677 -4.4190522e-07 -5.7361278e-08 -1.0474468e-06 -2.2090754e-07 -129.11677 0 132800 -129.11677 -129.11677 -2.8271183e-09 8.9143881e-09 -5.4382149e-09 -1.1957528e-08 -129.11677 0 132827 -129.11677 -129.11677 -9.7570323e-09 -1.0073723e-07 3.0632907e-10 7.1159799e-08 -129.11677 0 Loop time of 1.66745 on 1 procs for 969 steps with 116 atoms 86.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.115310515 -129.116770196 -129.116770196 Force two-norm initial, final = 0.54342 4.47336e-10 Force max component initial, final = 0.489102 2.81632e-10 Final line search alpha, max atom move = 1 2.81632e-10 Iterations, force evaluations = 969 1938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2937 | 1.2937 | 1.2937 | 0.0 | 77.58 Neigh | 0.11476 | 0.11476 | 0.11476 | 0.0 | 6.88 Comm | 0.072 | 0.072 | 0.072 | 0.0 | 4.32 Output | 0.00022292 | 0.00022292 | 0.00022292 | 0.0 | 0.01 Modify | 0.0010643 | 0.0010643 | 0.0010643 | 0.0 | 0.06 Other | | 0.1857 | | | 11.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48574 ave 48574 max 48574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48574 Ave neighs/atom = 418.741 Neighbor list builds = 124 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 132827 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 132827 -129.15856 -129.15856 -75.607685 57.966554 -79.186359 -205.60325 -129.15856 0 132900 -129.16057 -129.16057 -10.18327 -28.807487 -13.036696 11.294374 -129.16057 0 133000 -129.16064 -129.16064 0.62945275 0.53592852 0.4554458 0.89698393 -129.16064 0 133100 -129.16064 -129.16064 -0.15012926 -0.023756029 -0.75029105 0.32365929 -129.16064 0 133200 -129.16064 -129.16064 -0.098578701 -0.40253729 1.0767681 -0.96996696 -129.16064 0 133300 -129.16064 -129.16064 -0.095620361 0.025311373 -0.40360308 0.091430625 -129.16064 0 133400 -129.16064 -129.16064 0.034976256 0.043802552 0.014137302 0.046988913 -129.16064 0 133500 -129.16064 -129.16064 -0.067106846 -0.10513157 -0.10957171 0.013382745 -129.16064 0 133600 -129.16064 -129.16064 -0.0023568767 -0.027595737 -0.080469594 0.1009947 -129.16064 0 133700 -129.16064 -129.16064 0.000239305 0.00070389165 2.0593968e-05 -6.5706205e-06 -129.16064 0 133800 -129.16064 -129.16064 -3.8141438e-06 -1.1534353e-05 1.3838909e-05 -1.3746988e-05 -129.16064 0 133900 -129.16064 -129.16064 -1.334145e-05 -1.4322544e-05 -1.5279175e-05 -1.0422631e-05 -129.16064 0 133966 -129.16064 -129.16064 3.5910553e-09 4.8473862e-09 4.1765294e-09 1.7492504e-09 -129.16064 0 Loop time of 2.80158 on 1 procs for 1139 steps with 116 atoms 60.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.158557858 -129.160642828 -129.160642828 Force two-norm initial, final = 0.649428 2.36564e-11 Force max component initial, final = 0.574848 1.35483e-11 Final line search alpha, max atom move = 1 1.35483e-11 Iterations, force evaluations = 1139 2278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2581 | 2.2581 | 2.2581 | 0.0 | 80.60 Neigh | 0.17128 | 0.17128 | 0.17128 | 0.0 | 6.11 Comm | 0.094242 | 0.094242 | 0.094242 | 0.0 | 3.36 Output | 0.00026083 | 0.00026083 | 0.00026083 | 0.0 | 0.01 Modify | 0.0012546 | 0.0012546 | 0.0012546 | 0.0 | 0.04 Other | | 0.2764 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48558 ave 48558 max 48558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48558 Ave neighs/atom = 418.603 Neighbor list builds = 136 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 133966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 133966 -129.20547 -129.20547 -82.274242 71.044003 -95.501709 -222.36502 -129.20547 0 134000 -129.20768 -129.20768 2.1469077 15.998602 -16.571121 7.0132427 -129.20768 0 134100 -129.2079 -129.2079 -0.73918932 -1.580413 -0.55443573 -0.082719236 -129.2079 0 134200 -129.20791 -129.20791 0.54199816 0.41493869 0.74386335 0.46719243 -129.20791 0 134300 -129.20791 -129.20791 0.23863295 -0.05519534 0.09158542 0.67950876 -129.20791 0 134400 -129.20791 -129.20791 0.011292403 -0.0013823667 0.0051004783 0.030159097 -129.20791 0 134500 -129.20791 -129.20791 0.0076946631 -0.0079438694 0.066844633 -0.035816774 -129.20791 0 134600 -129.20791 -129.20791 0.0023089507 -0.0039337717 0.0064672629 0.0043933608 -129.20791 0 134700 -129.20791 -129.20791 -1.8839894e-06 0.00044706158 -0.00043663505 -1.6078489e-05 -129.20791 0 134800 -129.20791 -129.20791 -3.084666e-07 -1.6976978e-07 4.6540849e-09 -7.6028409e-07 -129.20791 0 134900 -129.20791 -129.20791 6.881911e-10 7.2941082e-10 -1.0510191e-09 2.3861816e-09 -129.20791 0 134925 -129.20791 -129.20791 -3.3966895e-10 -3.4793224e-10 -2.6030461e-10 -4.1076999e-10 -129.20791 0 Loop time of 2.01998 on 1 procs for 959 steps with 116 atoms 77.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.205473229 -129.207906936 -129.207906936 Force two-norm initial, final = 0.717969 2.32278e-12 Force max component initial, final = 0.621569 1.14828e-12 Final line search alpha, max atom move = 1 1.14828e-12 Iterations, force evaluations = 959 1918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5292 | 1.5292 | 1.5292 | 0.0 | 75.71 Neigh | 0.2094 | 0.2094 | 0.2094 | 0.0 | 10.37 Comm | 0.095309 | 0.095309 | 0.095309 | 0.0 | 4.72 Output | 0.00028014 | 0.00028014 | 0.00028014 | 0.0 | 0.01 Modify | 0.0011225 | 0.0011225 | 0.0011225 | 0.0 | 0.06 Other | | 0.1846 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48566 ave 48566 max 48566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48566 Ave neighs/atom = 418.672 Neighbor list builds = 116 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 134925 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 134925 -129.2497 -129.2497 -74.146756 88.358534 -108.66813 -202.13068 -129.2497 0 135000 -129.25173 -129.25173 -16.47126 -7.362255 -23.401188 -18.650336 -129.25173 0 135100 -129.2518 -129.2518 0.64065642 0.74294526 0.37953014 0.79949386 -129.2518 0 135200 -129.2518 -129.2518 0.095090701 -0.39632927 0.64085284 0.04074853 -129.2518 0 135300 -129.2518 -129.2518 -0.050910076 -0.53100355 0.56721562 -0.1889423 -129.2518 0 135400 -129.2518 -129.2518 0.0035072308 -0.0068618908 -0.00088309506 0.018266678 -129.2518 0 135500 -129.2518 -129.2518 0.055611718 0.033709038 0.066942128 0.066183989 -129.2518 0 135600 -129.2518 -129.2518 0.016963704 0.011527848 0.021886193 0.01747707 -129.2518 0 135700 -129.2518 -129.2518 0.004689919 0.03493523 -0.022188046 0.0013225729 -129.2518 0 135800 -129.2518 -129.2518 0.00084479962 0.0038992444 -0.0005637126 -0.00080113295 -129.2518 0 135900 -129.2518 -129.2518 2.0797293e-05 0.00011660323 3.0274908e-05 -8.4486255e-05 -129.2518 0 136000 -129.2518 -129.2518 -1.7877665e-07 -1.0790396e-06 -1.1008607e-06 1.6435704e-06 -129.2518 0 136090 -129.2518 -129.2518 -1.3936769e-09 1.0502123e-09 -3.4931454e-09 -1.7380975e-09 -129.2518 0 Loop time of 2.24752 on 1 procs for 1165 steps with 116 atoms 86.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.249704253 -129.251802015 -129.251802015 Force two-norm initial, final = 0.698716 1.7072e-11 Force max component initial, final = 0.564868 9.76116e-12 Final line search alpha, max atom move = 1 9.76116e-12 Iterations, force evaluations = 1165 2330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7066 | 1.7066 | 1.7066 | 0.0 | 75.93 Neigh | 0.20108 | 0.20108 | 0.20108 | 0.0 | 8.95 Comm | 0.088385 | 0.088385 | 0.088385 | 0.0 | 3.93 Output | 0.00029302 | 0.00029302 | 0.00029302 | 0.0 | 0.01 Modify | 0.0013568 | 0.0013568 | 0.0013568 | 0.0 | 0.06 Other | | 0.2498 | | | 11.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48606 ave 48606 max 48606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48606 Ave neighs/atom = 419.017 Neighbor list builds = 178 Dangerous builds = 122 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 136090 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 136090 -129.2813 -129.2813 -52.049915 102.92254 -116.88691 -142.18538 -129.2813 0 136100 -129.28205 -129.28205 11.453152 5.9638299 4.8922081 23.503419 -129.28205 0 136200 -129.28237 -129.28237 -0.59237082 -0.68192452 0.13177432 -1.2269623 -129.28237 0 136300 -129.28238 -129.28238 0.011583589 0.02691389 -0.14325664 0.15109352 -129.28238 0 136400 -129.28238 -129.28238 -0.028475228 0.015254735 -0.035842266 -0.064838154 -129.28238 0 136500 -129.28238 -129.28238 -0.0033451164 -0.0063534889 0.0015580695 -0.0052399297 -129.28238 0 136600 -129.28238 -129.28238 -2.3749291e-05 0.00011412285 -0.00019702913 1.1658401e-05 -129.28238 0 136667 -129.28238 -129.28238 9.357059e-07 -8.4211131e-07 1.4590761e-06 2.1901529e-06 -129.28238 0 Loop time of 1.27708 on 1 procs for 577 steps with 116 atoms 78.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.281297239 -129.28237892 -129.28237892 Force two-norm initial, final = 0.595954 7.81518e-09 Force max component initial, final = 0.39726 6.1195e-09 Final line search alpha, max atom move = 1 6.1195e-09 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94767 | 0.94767 | 0.94767 | 0.0 | 74.21 Neigh | 0.1165 | 0.1165 | 0.1165 | 0.0 | 9.12 Comm | 0.060392 | 0.060392 | 0.060392 | 0.0 | 4.73 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.01 Modify | 0.00071168 | 0.00071168 | 0.00071168 | 0.0 | 0.06 Other | | 0.1517 | | | 11.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48614 ave 48614 max 48614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48614 Ave neighs/atom = 419.086 Neighbor list builds = 90 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 136667 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 136667 -129.28797 -129.28797 -9.2954948 116.55031 -116.21697 -28.219827 -129.28797 0 136700 -129.28809 -129.28809 2.3478655 3.989906 -3.0318759 6.0855663 -129.28809 0 136800 -129.28809 -129.28809 0.1652466 0.03298076 0.11207885 0.35068019 -129.28809 0 136900 -129.28809 -129.28809 0.051042299 0.016050492 0.13196282 0.0051135889 -129.28809 0 137000 -129.28809 -129.28809 0.049445966 0.058412139 0.042423453 0.047502307 -129.28809 0 137100 -129.28809 -129.28809 -0.023223006 -0.026589299 -0.015826761 -0.027252958 -129.28809 0 137200 -129.28809 -129.28809 -0.0012547175 -0.0010986417 -0.0029879211 0.00032241027 -129.28809 0 137300 -129.28809 -129.28809 -0.00016901537 -0.0024731255 0.00096307161 0.0010030078 -129.28809 0 137400 -129.28809 -129.28809 0.00017564998 0.00017555884 0.00017491017 0.00017648093 -129.28809 0 137442 -129.28809 -129.28809 6.0794602e-06 -1.6096117e-05 1.8628256e-05 1.5706242e-05 -129.28809 0 Loop time of 1.69137 on 1 procs for 775 steps with 116 atoms 70.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.287969687 -129.288089573 -129.288089573 Force two-norm initial, final = 0.466846 8.50883e-08 Force max component initial, final = 0.325589 5.205e-08 Final line search alpha, max atom move = 1 5.205e-08 Iterations, force evaluations = 775 1549 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3877 | 1.3877 | 1.3877 | 0.0 | 82.04 Neigh | 0.029176 | 0.029176 | 0.029176 | 0.0 | 1.73 Comm | 0.081017 | 0.081017 | 0.081017 | 0.0 | 4.79 Output | 0.00019717 | 0.00019717 | 0.00019717 | 0.0 | 0.01 Modify | 0.00089741 | 0.00089741 | 0.00089741 | 0.0 | 0.05 Other | | 0.1924 | | | 11.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48603 ave 48603 max 48603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48603 Ave neighs/atom = 418.991 Neighbor list builds = 24 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 137442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 137442 -129.25918 -129.25918 51.406611 122.6545 -104.73874 136.30407 -129.25918 0 137500 -129.26006 -129.26006 -1.4263339 -2.3239347 -1.0206383 -0.93442853 -129.26006 0 137600 -129.26011 -129.26011 -0.74082832 -2.2144177 0.78858651 -0.79665374 -129.26011 0 137700 -129.26011 -129.26011 -0.12965887 -0.20826742 -0.056137706 -0.12457148 -129.26011 0 137800 -129.26011 -129.26011 -0.13945222 -0.14897786 -0.21417847 -0.055200324 -129.26011 0 137900 -129.26011 -129.26011 -0.058507012 -0.035970151 -0.085533632 -0.054017253 -129.26011 0 138000 -129.26011 -129.26011 0.0022926924 -0.004581712 0.014662099 -0.0032023097 -129.26011 0 138100 -129.26011 -129.26011 -0.012046911 -0.020450256 0.00045355218 -0.016144031 -129.26011 0 138200 -129.26011 -129.26011 0.031407432 0.042829797 0.016781953 0.034610545 -129.26011 0 138296 -129.26011 -129.26011 6.0176992e-06 -5.2519543e-05 4.6410033e-05 2.4162608e-05 -129.26011 0 Loop time of 1.98078 on 1 procs for 854 steps with 116 atoms 69.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.259182659 -129.260110984 -129.260110984 Force two-norm initial, final = 0.596168 3.65209e-07 Force max component initial, final = 0.380762 1.46704e-07 Final line search alpha, max atom move = 1 1.46704e-07 Iterations, force evaluations = 854 1708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.676 | 1.676 | 1.676 | 0.0 | 84.61 Neigh | 0.07961 | 0.07961 | 0.07961 | 0.0 | 4.02 Comm | 0.051452 | 0.051452 | 0.051452 | 0.0 | 2.60 Output | 0.00022769 | 0.00022769 | 0.00022769 | 0.0 | 0.01 Modify | 0.0010138 | 0.0010138 | 0.0010138 | 0.0 | 0.05 Other | | 0.1725 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48595 ave 48595 max 48595 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48595 Ave neighs/atom = 418.922 Neighbor list builds = 72 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 138296 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 138296 -129.19294 -129.19294 117.74461 115.04299 -84.6764 322.86724 -129.19294 0 138300 -129.19364 -129.19364 -195.32595 -309.07353 -317.59362 40.689289 -129.19364 0 138400 -129.1975 -129.1975 -0.21664317 -4.2410498 8.0056891 -4.4145688 -129.1975 0 138500 -129.19756 -129.19756 0.63609452 1.4601003 0.29424176 0.1539415 -129.19756 0 138600 -129.19756 -129.19756 0.028511331 0.38259542 0.10177464 -0.39883606 -129.19756 0 138700 -129.19756 -129.19756 0.058736298 -0.28233159 0.718458 -0.25991752 -129.19756 0 138800 -129.19756 -129.19756 -0.0045713967 0.0046984914 0.0031114351 -0.021524116 -129.19756 0 138900 -129.19756 -129.19756 -0.0043047324 0.0085131745 -0.014839673 -0.0065876986 -129.19756 0 139000 -129.19756 -129.19756 -1.4783485e-05 -3.2385803e-05 0.00018041499 -0.00019237964 -129.19756 0 139100 -129.19756 -129.19756 1.3608598e-07 1.7060717e-07 1.2082471e-07 1.1682607e-07 -129.19756 0 139191 -129.19756 -129.19756 -8.1353055e-09 -2.9015671e-08 8.5347443e-09 -3.92499e-09 -129.19756 0 Loop time of 1.97336 on 1 procs for 895 steps with 116 atoms 76.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.192935023 -129.197560238 -129.197560238 Force two-norm initial, final = 1.00714 8.59851e-11 Force max component initial, final = 0.902044 8.10842e-11 Final line search alpha, max atom move = 1 8.10842e-11 Iterations, force evaluations = 895 1790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4989 | 1.4989 | 1.4989 | 0.0 | 75.96 Neigh | 0.2239 | 0.2239 | 0.2239 | 0.0 | 11.35 Comm | 0.08585 | 0.08585 | 0.08585 | 0.0 | 4.35 Output | 0.00024819 | 0.00024819 | 0.00024819 | 0.0 | 0.01 Modify | 0.0010498 | 0.0010498 | 0.0010498 | 0.0 | 0.05 Other | | 0.1634 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48563 ave 48563 max 48563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48563 Ave neighs/atom = 418.647 Neighbor list builds = 143 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 139191 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 139191 -129.09876 -129.09876 173.91428 95.679709 -60.138576 486.20171 -129.09876 0 139200 -129.10547 -129.10547 51.537232 12.629288 131.02748 10.954925 -129.10547 0 139300 -129.10849 -129.10849 1.6276725 1.729572 1.9918623 1.1615832 -129.10849 0 139400 -129.10852 -129.10852 0.046984706 -0.36869465 -0.78995018 1.299599 -129.10852 0 139500 -129.10853 -129.10853 0.22360782 0.064805363 0.0085521918 0.59746589 -129.10853 0 139600 -129.10853 -129.10853 -0.016762981 -0.15907123 0.10999573 -0.0012134409 -129.10853 0 139700 -129.10853 -129.10853 -0.00087988889 -0.0090588406 -0.0017314427 0.0081506166 -129.10853 0 139800 -129.10853 -129.10853 -0.00076169847 -0.0034412189 0.002640459 -0.0014843355 -129.10853 0 139900 -129.10853 -129.10853 0.00077800242 -0.014404228 0.038443737 -0.021705502 -129.10853 0 140000 -129.10853 -129.10853 1.4878557e-05 7.54869e-05 -6.1654433e-05 3.0803202e-05 -129.10853 0 140100 -129.10853 -129.10853 -4.032906e-07 -2.0617004e-07 -5.3487085e-07 -4.688309e-07 -129.10853 0 140105 -129.10853 -129.10853 -7.7037509e-10 -3.4170736e-08 4.2827353e-08 -1.0967742e-08 -129.10853 0 Loop time of 2.15252 on 1 procs for 914 steps with 116 atoms 65.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.098756692 -129.108525656 -129.108525656 Force two-norm initial, final = 1.42761 1.90176e-10 Force max component initial, final = 1.3588 1.19757e-10 Final line search alpha, max atom move = 1 1.19757e-10 Iterations, force evaluations = 914 1828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6223 | 1.6223 | 1.6223 | 0.0 | 75.37 Neigh | 0.17878 | 0.17878 | 0.17878 | 0.0 | 8.31 Comm | 0.094668 | 0.094668 | 0.094668 | 0.0 | 4.40 Output | 0.000247 | 0.000247 | 0.000247 | 0.0 | 0.01 Modify | 0.00098634 | 0.00098634 | 0.00098634 | 0.0 | 0.05 Other | | 0.2556 | | | 11.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48523 ave 48523 max 48523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48523 Ave neighs/atom = 418.302 Neighbor list builds = 146 Dangerous builds = 99 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 140105 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 140105 -128.99157 -128.99157 208.32269 67.398242 -38.21828 595.7881 -128.99157 0 140200 -129.00514 -129.00514 -4.4494903 -4.4150429 2.0563321 -10.98976 -129.00514 0 140300 -129.00533 -129.00533 0.050584412 -0.11001984 0.67241741 -0.41064433 -129.00533 0 140400 -129.00534 -129.00534 0.24611784 -1.2463317 -0.019620275 2.0043055 -129.00534 0 140500 -129.00534 -129.00534 0.010275678 0.01276298 0.023534335 -0.0054702814 -129.00534 0 140600 -129.00534 -129.00534 -0.02156008 -0.016999845 -0.0067491222 -0.040931271 -129.00534 0 140700 -129.00534 -129.00534 -0.00024104683 -0.00046459228 -0.00082157204 0.00056302384 -129.00534 0 140800 -129.00534 -129.00534 0.00090562158 0.0012382807 0.0013291273 0.00014945681 -129.00534 0 140900 -129.00534 -129.00534 -5.2513681e-07 -7.1023098e-07 -9.1354875e-07 4.8369288e-08 -129.00534 0 140918 -129.00534 -129.00534 -4.8023444e-07 -3.5092329e-07 -3.7925394e-07 -7.1052609e-07 -129.00534 0 Loop time of 1.78948 on 1 procs for 813 steps with 116 atoms 68.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.991574002 -129.005339986 -129.005339986 Force two-norm initial, final = 1.71892 2.49671e-09 Force max component initial, final = 1.66584 1.98643e-09 Final line search alpha, max atom move = 1 1.98643e-09 Iterations, force evaluations = 813 1625 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2939 | 1.2939 | 1.2939 | 0.0 | 72.31 Neigh | 0.24268 | 0.24268 | 0.24268 | 0.0 | 13.56 Comm | 0.078397 | 0.078397 | 0.078397 | 0.0 | 4.38 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.01 Modify | 0.00088072 | 0.00088072 | 0.00088072 | 0.0 | 0.05 Other | | 0.1734 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48491 ave 48491 max 48491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48491 Ave neighs/atom = 418.026 Neighbor list builds = 157 Dangerous builds = 97 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 140918 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 140918 -128.88396 -128.88396 216.86696 38.129581 -21.994426 634.46573 -128.88396 0 141000 -128.8989 -128.8989 -41.409972 -30.998905 -78.949138 -14.281872 -128.8989 0 141100 -128.89911 -128.89911 0.50257355 -9.0198237 1.5876967 8.9398477 -128.89911 0 141200 -128.89913 -128.89913 0.085379286 0.088521495 0.14976733 0.017849033 -128.89913 0 141300 -128.89913 -128.89913 -0.034585308 -0.036018921 -0.03314427 -0.034592732 -128.89913 0 141400 -128.89913 -128.89913 -0.027679923 -0.0088167705 -0.029176434 -0.045046564 -128.89913 0 141500 -128.89913 -128.89913 -1.0658082e-05 5.3443562e-06 -4.834925e-05 1.1030648e-05 -128.89913 0 141538 -128.89913 -128.89913 -9.464402e-06 -8.0729221e-06 -9.4747539e-06 -1.084553e-05 -128.89913 0 Loop time of 1.56834 on 1 procs for 620 steps with 116 atoms 66.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.883956731 -128.899134744 -128.899134744 Force two-norm initial, final = 1.82018 6.59833e-08 Force max component initial, final = 1.77499 3.0339e-08 Final line search alpha, max atom move = 1 3.0339e-08 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1672 | 1.1672 | 1.1672 | 0.0 | 74.42 Neigh | 0.21819 | 0.21819 | 0.21819 | 0.0 | 13.91 Comm | 0.041265 | 0.041265 | 0.041265 | 0.0 | 2.63 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.01 Modify | 0.00068569 | 0.00068569 | 0.00068569 | 0.0 | 0.04 Other | | 0.1409 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48491 ave 48491 max 48491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48491 Ave neighs/atom = 418.026 Neighbor list builds = 200 Dangerous builds = 140 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 141538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 141538 -128.78316 -128.78316 208.70641 10.489852 -10.686141 626.31553 -128.78316 0 141600 -128.79716 -128.79716 -0.41656877 67.023358 -9.7043009 -58.568763 -128.79716 0 141700 -128.79759 -128.79759 1.1497696 -5.251336 15.520564 -6.8199191 -128.79759 0 141800 -128.79761 -128.79761 -0.24778701 0.30630152 -1.4652393 0.41557675 -128.79761 0 141900 -128.79762 -128.79762 -4.2686137 -3.6109889 -5.2074238 -3.9874283 -128.79762 0 142000 -128.79762 -128.79762 -0.022506166 -0.014939017 -0.024303578 -0.028275902 -128.79762 0 142100 -128.79762 -128.79762 -0.003055991 -0.0059220559 -0.0010114828 -0.0022344342 -128.79762 0 142200 -128.79762 -128.79762 -0.0033482763 -0.005811083 -0.0035535744 -0.00068017166 -128.79762 0 142300 -128.79762 -128.79762 0.00038519403 -0.0031387141 -0.0020869301 0.0063812263 -128.79762 0 142361 -128.79762 -128.79762 -2.0785024e-07 -4.5831525e-07 8.2935949e-07 -9.9459496e-07 -128.79762 0 Loop time of 1.91922 on 1 procs for 823 steps with 116 atoms 66.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.783157284 -128.797615907 -128.797615907 Force two-norm initial, final = 1.79287 2.52851e-08 Force max component initial, final = 1.75326 4.25721e-09 Final line search alpha, max atom move = 1 4.25721e-09 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4494 | 1.4494 | 1.4494 | 0.0 | 75.52 Neigh | 0.1551 | 0.1551 | 0.1551 | 0.0 | 8.08 Comm | 0.096449 | 0.096449 | 0.096449 | 0.0 | 5.03 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.01 Modify | 0.00087094 | 0.00087094 | 0.00087094 | 0.0 | 0.05 Other | | 0.2172 | | | 11.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48467 ave 48467 max 48467 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48467 Ave neighs/atom = 417.819 Neighbor list builds = 164 Dangerous builds = 113 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 142361 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 142361 -128.69256 -128.69256 193.42691 -2.2681356 -3.9676796 586.51653 -128.69256 0 142400 -128.70433 -128.70433 -26.05991 -16.898076 -75.803329 14.521673 -128.70433 0 142500 -128.70506 -128.70506 0.309879 0.35757911 -0.99910559 1.5711635 -128.70506 0 142600 -128.70508 -128.70508 -0.66972644 -0.83144222 -0.90518979 -0.2725473 -128.70508 0 142700 -128.70508 -128.70508 0.080450321 0.25712811 -0.056631624 0.040854477 -128.70508 0 142800 -128.70508 -128.70508 -0.02161395 -0.047840874 0.037536758 -0.054537734 -128.70508 0 142900 -128.70508 -128.70508 0.0080217916 0.012867019 0.037721106 -0.02652275 -128.70508 0 143000 -128.70508 -128.70508 -0.0003561014 0.0011587584 -0.0017265755 -0.00050048707 -128.70508 0 143100 -128.70508 -128.70508 -6.9688335e-05 -6.1582421e-05 -0.00010585148 -4.1631105e-05 -128.70508 0 143200 -128.70508 -128.70508 8.0639988e-07 8.4992501e-07 8.261153e-07 7.4315932e-07 -128.70508 0 143230 -128.70508 -128.70508 2.4360384e-08 1.7805674e-08 2.9661399e-08 2.5614081e-08 -128.70508 0 Loop time of 1.6918 on 1 procs for 869 steps with 116 atoms 83.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.692559184 -128.705079496 -128.705079496 Force two-norm initial, final = 1.67833 1.62096e-10 Force max component initial, final = 1.64286 8.31274e-11 Final line search alpha, max atom move = 1 8.31274e-11 Iterations, force evaluations = 869 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.294 | 1.294 | 1.294 | 0.0 | 76.48 Neigh | 0.14158 | 0.14158 | 0.14158 | 0.0 | 8.37 Comm | 0.073772 | 0.073772 | 0.073772 | 0.0 | 4.36 Output | 0.00023317 | 0.00023317 | 0.00023317 | 0.0 | 0.01 Modify | 0.00094366 | 0.00094366 | 0.00094366 | 0.0 | 0.06 Other | | 0.1813 | | | 10.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48459 ave 48459 max 48459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48459 Ave neighs/atom = 417.75 Neighbor list builds = 146 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 143230 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 143230 -128.61327 -128.61327 172.16404 -13.096103 -0.25701645 529.84523 -128.61327 0 143300 -128.62305 -128.62305 -2.7891505 -0.15761696 -4.0773301 -4.1325045 -128.62305 0 143400 -128.62342 -128.62342 0.48154463 2.3517768 0.04829691 -0.95543979 -128.62342 0 143500 -128.62343 -128.62343 0.52449829 -2.018576 0.1733075 3.4187634 -128.62343 0 143600 -128.62343 -128.62343 -0.015600488 -0.1863545 0.13270725 0.0068457889 -128.62343 0 143700 -128.62343 -128.62343 -0.18312273 -0.33766374 -0.11766301 -0.094041448 -128.62343 0 143800 -128.62343 -128.62343 0.0076329413 0.0059276277 0.02974996 -0.012778764 -128.62343 0 143900 -128.62343 -128.62343 0.13461515 0.18308453 0.024886671 0.19587425 -128.62343 0 144000 -128.62343 -128.62343 0.010476355 0.0074040226 0.010473032 0.013552011 -128.62343 0 144100 -128.62343 -128.62343 2.5478902e-05 -6.2583895e-05 -1.762961e-05 0.00015665021 -128.62343 0 144200 -128.62343 -128.62343 1.5319424e-07 1.4265969e-07 2.5541987e-08 2.9138106e-07 -128.62343 0 144253 -128.62343 -128.62343 -1.3415417e-08 7.1476477e-09 7.4320593e-09 -5.4825958e-08 -128.62343 0 Loop time of 3.236 on 1 procs for 1023 steps with 116 atoms 50.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.613267078 -128.62343111 -128.62343111 Force two-norm initial, final = 1.51625 2.07266e-10 Force max component initial, final = 1.48501 1.53659e-10 Final line search alpha, max atom move = 1 1.53659e-10 Iterations, force evaluations = 1023 2046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5743 | 2.5743 | 2.5743 | 0.0 | 79.55 Neigh | 0.19742 | 0.19742 | 0.19742 | 0.0 | 6.10 Comm | 0.15319 | 0.15319 | 0.15319 | 0.0 | 4.73 Output | 0.00026059 | 0.00026059 | 0.00026059 | 0.0 | 0.01 Modify | 0.0012159 | 0.0012159 | 0.0012159 | 0.0 | 0.04 Other | | 0.3096 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48359 ave 48359 max 48359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48359 Ave neighs/atom = 416.888 Neighbor list builds = 134 Dangerous builds = 91 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 144253 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 144253 -128.54556 -128.54556 147.54977 -19.53136 0.59897259 461.58169 -128.54556 0 144300 -128.55278 -128.55278 -2.8187756 -8.3103249 2.3691686 -2.5151705 -128.55278 0 144400 -128.5533 -128.5533 4.4879938 4.4501105 7.0995647 1.9143063 -128.5533 0 144500 -128.55331 -128.55331 -0.026402909 0.0030529464 -0.012626441 -0.069635233 -128.55331 0 144600 -128.55331 -128.55331 -0.074000361 0.16203891 -0.11187321 -0.27216678 -128.55331 0 144700 -128.55331 -128.55331 0.07374411 0.14734334 0.0094617876 0.064427206 -128.55331 0 144800 -128.55331 -128.55331 0.015600013 0.028583606 0.012525603 0.0056908291 -128.55331 0 144869 -128.55331 -128.55331 -0.0017232241 -0.00089852501 -0.0038034304 -0.00046771693 -128.55331 0 Loop time of 1.4888 on 1 procs for 616 steps with 116 atoms 66.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.545563029 -128.553312322 -128.553312322 Force two-norm initial, final = 1.32172 1.24965e-05 Force max component initial, final = 1.2944 1.06706e-05 Final line search alpha, max atom move = 1 1.06706e-05 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0312 | 1.0312 | 1.0312 | 0.0 | 69.26 Neigh | 0.21382 | 0.21382 | 0.21382 | 0.0 | 14.36 Comm | 0.063637 | 0.063637 | 0.063637 | 0.0 | 4.27 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.01 Modify | 0.00067735 | 0.00067735 | 0.00067735 | 0.0 | 0.05 Other | | 0.1793 | | | 12.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48335 ave 48335 max 48335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48335 Ave neighs/atom = 416.681 Neighbor list builds = 124 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 144869 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 144869 -128.48881 -128.48881 123.1181 -23.018224 2.1526346 390.21987 -128.48881 0 144900 -128.49399 -128.49399 -8.6662194 -19.523541 0.47623965 -6.9513566 -128.49399 0 145000 -128.49439 -128.49439 -15.180588 -15.193069 -21.671567 -8.6771276 -128.49439 0 145100 -128.49442 -128.49442 -0.13674402 -0.21975322 -0.95696991 0.76649105 -128.49442 0 145200 -128.49442 -128.49442 1.1135571 0.58931141 0.48712792 2.2642319 -128.49442 0 145300 -128.49442 -128.49442 0.031399202 0.049805883 0.12440693 -0.080015208 -128.49442 0 145400 -128.49442 -128.49442 -0.0066137705 -0.019022758 0.032304159 -0.033122712 -128.49442 0 145500 -128.49442 -128.49442 -0.0036395849 -0.019804123 -0.0013998007 0.010285169 -128.49442 0 145600 -128.49442 -128.49442 0.0015462149 0.0020927227 0.0013895066 0.0011564153 -128.49442 0 145700 -128.49442 -128.49442 -3.0320682e-06 6.2542935e-05 -7.5851291e-05 4.2121518e-06 -128.49442 0 145800 -128.49442 -128.49442 -7.9857274e-08 -4.4835797e-08 -1.1945147e-07 -7.5284551e-08 -128.49442 0 145883 -128.49442 -128.49442 -7.5741835e-10 -2.0575458e-09 -6.8438834e-10 4.6967907e-10 -128.49442 0 Loop time of 3.08498 on 1 procs for 1014 steps with 116 atoms 49.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.488811702 -128.494421998 -128.494421998 Force two-norm initial, final = 1.11844 6.94362e-12 Force max component initial, final = 1.09483 5.77553e-12 Final line search alpha, max atom move = 1 5.77553e-12 Iterations, force evaluations = 1014 2028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4663 | 2.4663 | 2.4663 | 0.0 | 79.94 Neigh | 0.23554 | 0.23554 | 0.23554 | 0.0 | 7.64 Comm | 0.13777 | 0.13777 | 0.13777 | 0.0 | 4.47 Output | 0.00025368 | 0.00025368 | 0.00025368 | 0.0 | 0.01 Modify | 0.0011332 | 0.0011332 | 0.0011332 | 0.0 | 0.04 Other | | 0.244 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48231 ave 48231 max 48231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48231 Ave neighs/atom = 415.784 Neighbor list builds = 144 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 145883 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 145883 -128.44246 -128.44246 99.557128 -23.888611 2.2101879 320.34981 -128.44246 0 145900 -128.4457 -128.4457 -5.9022935 -9.3109386 0.48716585 -8.8831077 -128.4457 0 146000 -128.44626 -128.44626 1.4705127 -3.1769999 2.8620127 4.7265254 -128.44626 0 146100 -128.44629 -128.44629 -0.2663659 1.4122095 -2.6649796 0.45367233 -128.44629 0 146200 -128.44629 -128.44629 0.082473637 0.20894516 0.079433191 -0.040957436 -128.44629 0 146300 -128.44629 -128.44629 0.0011986636 0.0057540739 0.0052310389 -0.0073891221 -128.44629 0 146400 -128.44629 -128.44629 0.0016145083 0.0018278383 0.0018896684 0.001126018 -128.44629 0 146414 -128.44629 -128.44629 8.304369e-05 0.00052508652 -0.00031816736 4.2211906e-05 -128.44629 0 Loop time of 1.39532 on 1 procs for 531 steps with 116 atoms 66.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.442464432 -128.446293317 -128.446293317 Force two-norm initial, final = 0.919171 2.58027e-06 Force max component initial, final = 0.89918 1.47443e-06 Final line search alpha, max atom move = 1 1.47443e-06 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93242 | 0.93242 | 0.93242 | 0.0 | 66.83 Neigh | 0.26818 | 0.26818 | 0.26818 | 0.0 | 19.22 Comm | 0.049734 | 0.049734 | 0.049734 | 0.0 | 3.56 Output | 0.00016046 | 0.00016046 | 0.00016046 | 0.0 | 0.01 Modify | 0.00066566 | 0.00066566 | 0.00066566 | 0.0 | 0.05 Other | | 0.1442 | | | 10.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48199 ave 48199 max 48199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48199 Ave neighs/atom = 415.509 Neighbor list builds = 114 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 146414 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 146414 -128.40597 -128.40597 77.507921 -20.970029 1.081421 252.41237 -128.40597 0 146500 -128.40834 -128.40834 0.47733714 1.7089514 -1.6109991 1.3340591 -128.40834 0 146600 -128.40838 -128.40838 -0.050956328 0.011497188 -0.14953428 -0.014831897 -128.40838 0 146700 -128.40838 -128.40838 -0.0051671722 0.015858214 -0.0023232669 -0.029036463 -128.40838 0 146800 -128.40838 -128.40838 0.0066056003 0.0066080774 0.0041142299 0.0090944935 -128.40838 0 146900 -128.40838 -128.40838 -0.00045112636 -0.0016432078 0.0015506304 -0.0012608016 -128.40838 0 147000 -128.40838 -128.40838 -0.00073513864 -0.0012976678 -0.00055394064 -0.00035380745 -128.40838 0 147095 -128.40838 -128.40838 3.5443046e-06 -2.4384028e-05 6.3950106e-05 -2.8933164e-05 -128.40838 0 Loop time of 1.4459 on 1 procs for 681 steps with 116 atoms 72.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.405969716 -128.408383242 -128.408383242 Force two-norm initial, final = 0.724766 2.36674e-07 Force max component initial, final = 0.708742 1.7961e-07 Final line search alpha, max atom move = 1 1.7961e-07 Iterations, force evaluations = 681 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0816 | 1.0816 | 1.0816 | 0.0 | 74.80 Neigh | 0.20406 | 0.20406 | 0.20406 | 0.0 | 14.11 Comm | 0.04887 | 0.04887 | 0.04887 | 0.0 | 3.38 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.01 Modify | 0.0007515 | 0.0007515 | 0.0007515 | 0.0 | 0.05 Other | | 0.1105 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48207 ave 48207 max 48207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48207 Ave neighs/atom = 415.578 Neighbor list builds = 92 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 147095 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 147095 -128.37883 -128.37883 56.997418 -17.160804 1.5386092 186.61445 -128.37883 0 147100 -128.37952 -128.37952 -236.70161 -271.81021 -266.91433 -171.3803 -128.37952 0 147200 -128.38015 -128.38015 0.064723602 -0.86723219 0.7800466 0.2813564 -128.38015 0 147300 -128.38018 -128.38018 -0.037546075 -0.00086133461 -0.035325385 -0.076451506 -128.38018 0 147400 -128.38018 -128.38018 -0.08118386 -0.024437216 -0.047748978 -0.17136539 -128.38018 0 147500 -128.38018 -128.38018 -0.0078451874 -0.0052006466 -0.011117785 -0.00721713 -128.38018 0 147600 -128.38018 -128.38018 -1.2927508e-05 0.00012259606 -8.8557649e-05 -7.2820937e-05 -128.38018 0 147700 -128.38018 -128.38018 -1.4338192e-08 6.6638482e-08 -1.8435954e-07 7.4706482e-08 -128.38018 0 147800 -128.38018 -128.38018 3.147001e-10 5.3802579e-10 5.0043008e-11 3.560315e-10 -128.38018 0 147832 -128.38018 -128.38018 1.7225989e-10 -7.4139905e-10 1.6380932e-10 1.0943694e-09 -128.38018 0 Loop time of 1.39934 on 1 procs for 737 steps with 116 atoms 76.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.378827041 -128.380175582 -128.380175582 Force two-norm initial, final = 0.53636 4.39007e-12 Force max component initial, final = 0.524141 3.07375e-12 Final line search alpha, max atom move = 1 3.07375e-12 Iterations, force evaluations = 737 1474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1441 | 1.1441 | 1.1441 | 0.0 | 81.76 Neigh | 0.076163 | 0.076163 | 0.076163 | 0.0 | 5.44 Comm | 0.040375 | 0.040375 | 0.040375 | 0.0 | 2.89 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.01 Modify | 0.00081587 | 0.00081587 | 0.00081587 | 0.0 | 0.06 Other | | 0.1377 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48191 ave 48191 max 48191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48191 Ave neighs/atom = 415.44 Neighbor list builds = 80 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 147832 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 147832 -128.36064 -128.36064 37.910287 -11.81402 0.39108479 125.15379 -128.36064 0 147900 -128.36124 -128.36124 0.14779989 0.27587104 -0.10329081 0.27081943 -128.36124 0 148000 -128.36126 -128.36126 0.029943178 0.056321672 -0.028089254 0.061597116 -128.36126 0 148100 -128.36126 -128.36126 -0.017783936 -0.014010889 -0.023318321 -0.016022597 -128.36126 0 148200 -128.36126 -128.36126 -0.00051631275 0.0031858434 0.0013484059 -0.0060831875 -128.36126 0 148211 -128.36126 -128.36126 -1.0565975e-05 0.00015734663 -0.00013893103 -5.011353e-05 -128.36126 0 Loop time of 0.548219 on 1 procs for 379 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.360641528 -128.361255886 -128.361255886 Force two-norm initial, final = 0.359727 1.26335e-06 Force max component initial, final = 0.351594 4.42104e-07 Final line search alpha, max atom move = 1 4.42104e-07 Iterations, force evaluations = 379 758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4249 | 0.4249 | 0.4249 | 0.0 | 77.51 Neigh | 0.050356 | 0.050356 | 0.050356 | 0.0 | 9.19 Comm | 0.020636 | 0.020636 | 0.020636 | 0.0 | 3.76 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.02 Modify | 0.00041604 | 0.00041604 | 0.00041604 | 0.0 | 0.08 Other | | 0.05181 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48231 ave 48231 max 48231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48231 Ave neighs/atom = 415.784 Neighbor list builds = 54 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 148211 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 148211 -128.3512 -128.3512 19.654636 -5.0452301 0.24641291 63.762725 -128.3512 0 148300 -128.35137 -128.35137 0.43211803 0.40181899 0.58414041 0.31039468 -128.35137 0 148400 -128.35137 -128.35137 0.042170841 0.035532668 0.32301741 -0.23203755 -128.35137 0 148500 -128.35137 -128.35137 0.005557252 -0.041073176 -0.011939803 0.069684735 -128.35137 0 148600 -128.35137 -128.35137 0.00049439619 -0.011539023 -0.013701732 0.026723943 -128.35137 0 148700 -128.35137 -128.35137 0.00084550958 0.00058276874 0.00096159551 0.0009921645 -128.35137 0 148800 -128.35137 -128.35137 2.2285224e-07 -1.5715674e-06 2.0058707e-06 2.3425344e-07 -128.35137 0 148829 -128.35137 -128.35137 -4.3860968e-07 -3.3914917e-07 -3.9636871e-07 -5.8031117e-07 -128.35137 0 Loop time of 1.04737 on 1 procs for 618 steps with 116 atoms 82.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.351204604 -128.351370797 -128.351370797 Force two-norm initial, final = 0.183179 2.19457e-09 Force max component initial, final = 0.179155 1.63051e-09 Final line search alpha, max atom move = 1 1.63051e-09 Iterations, force evaluations = 618 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84944 | 0.84944 | 0.84944 | 0.0 | 81.10 Neigh | 0.045544 | 0.045544 | 0.045544 | 0.0 | 4.35 Comm | 0.04482 | 0.04482 | 0.04482 | 0.0 | 4.28 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.01 Modify | 0.00065613 | 0.00065613 | 0.00065613 | 0.0 | 0.06 Other | | 0.1068 | | | 10.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48231 ave 48231 max 48231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48231 Ave neighs/atom = 415.784 Neighbor list builds = 50 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 148829 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 148829 -128.35035 -128.35035 3.2106929 0.94964975 0.69397172 7.9884572 -128.35035 0 148900 -128.35035 -128.35035 0.16372017 0.22746148 0.13563437 0.12806464 -128.35035 0 149000 -128.35035 -128.35035 0.0032561593 0.0049023314 0.0014039674 0.0034621792 -128.35035 0 149100 -128.35035 -128.35035 0.00050456498 -0.0032742713 0.0052954406 -0.00050747433 -128.35035 0 149200 -128.35035 -128.35035 -2.9090612e-06 0.00091962926 0.00067640512 -0.0016047616 -128.35035 0 149300 -128.35035 -128.35035 1.5186027e-07 1.8820337e-07 2.71732e-07 -4.3545557e-09 -128.35035 0 149376 -128.35035 -128.35035 -4.7160489e-09 -1.5044926e-09 -4.8326094e-09 -7.8110447e-09 -128.35035 0 Loop time of 1.32416 on 1 procs for 547 steps with 116 atoms 55.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.350349967 -128.350352193 -128.350352193 Force two-norm initial, final = 0.0230109 2.90701e-11 Force max component initial, final = 0.022447 2.19486e-11 Final line search alpha, max atom move = 1 2.19486e-11 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.201 | 1.201 | 1.201 | 0.0 | 90.70 Neigh | 0.0063119 | 0.0063119 | 0.0063119 | 0.0 | 0.48 Comm | 0.026054 | 0.026054 | 0.026054 | 0.0 | 1.97 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.01 Modify | 0.00057554 | 0.00057554 | 0.00057554 | 0.0 | 0.04 Other | | 0.0901 | | | 6.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48263 ave 48263 max 48263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48263 Ave neighs/atom = 416.06 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 149376 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 149376 -128.35801 -128.35801 -13.818061 5.1094749 0.55936247 -47.123022 -128.35801 0 149400 -128.3581 -128.3581 -0.7297319 -2.6459056 1.2057537 -0.74904377 -128.3581 0 149500 -128.35811 -128.35811 -0.17867003 -0.1301138 -0.26211799 -0.14377828 -128.35811 0 149600 -128.35811 -128.35811 0.0021025532 -0.0097175297 -0.0054420225 0.021467212 -128.35811 0 149700 -128.35811 -128.35811 -0.002635044 -0.013051716 -0.0039068291 0.0090534128 -128.35811 0 149800 -128.35811 -128.35811 0.00086625576 0.00091257466 0.00075299422 0.0009331984 -128.35811 0 149890 -128.35811 -128.35811 1.3844625e-06 1.6351392e-06 1.1945308e-06 1.3237175e-06 -128.35811 0 Loop time of 1.56956 on 1 procs for 514 steps with 116 atoms 49.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.358013123 -128.358111083 -128.358111083 Force two-norm initial, final = 0.135877 9.78077e-09 Force max component initial, final = 0.132414 4.5944e-09 Final line search alpha, max atom move = 1 4.5944e-09 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3366 | 1.3366 | 1.3366 | 0.0 | 85.16 Neigh | 0.076083 | 0.076083 | 0.076083 | 0.0 | 4.85 Comm | 0.029475 | 0.029475 | 0.029475 | 0.0 | 1.88 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.01 Modify | 0.00060296 | 0.00060296 | 0.00060296 | 0.0 | 0.04 Other | | 0.1267 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48215 ave 48215 max 48215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48215 Ave neighs/atom = 415.647 Neighbor list builds = 38 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 149890 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 149890 -128.37434 -128.37434 -32.418616 9.1326705 -1.0798478 -105.30867 -128.37434 0 149900 -128.37467 -128.37467 -15.551603 -5.0781256 -1.0448503 -40.531833 -128.37467 0 150000 -128.3748 -128.3748 -1.0067727 1.2358862 -3.2551285 -1.0010756 -128.3748 0 150100 -128.3748 -128.3748 0.16731592 0.27065699 0.046075591 0.18521519 -128.3748 0 150200 -128.3748 -128.3748 -0.16637214 -0.46086915 0.085440113 -0.12368739 -128.3748 0 150300 -128.3748 -128.3748 0.016217803 -0.0059929821 0.076442393 -0.021796 -128.3748 0 150400 -128.3748 -128.3748 -0.003914092 0.010296659 -0.014410929 -0.0076280062 -128.3748 0 150500 -128.3748 -128.3748 -0.00022019271 -0.00020200712 7.3260899e-06 -0.00046589709 -128.3748 0 150600 -128.3748 -128.3748 -1.2940946e-08 1.409954e-05 -1.7587914e-05 3.4495504e-06 -128.3748 0 150681 -128.3748 -128.3748 -1.0840014e-09 -4.477339e-09 -1.9228573e-09 3.148192e-09 -128.3748 0 Loop time of 2.76637 on 1 procs for 791 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.374340734 -128.37480448 -128.37480448 Force two-norm initial, final = 0.302476 2.45157e-11 Force max component initial, final = 0.295897 1.25787e-11 Final line search alpha, max atom move = 1 1.25787e-11 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1997 | 2.1997 | 2.1997 | 0.0 | 79.52 Neigh | 0.22914 | 0.22914 | 0.22914 | 0.0 | 8.28 Comm | 0.067536 | 0.067536 | 0.067536 | 0.0 | 2.44 Output | 0.0002315 | 0.0002315 | 0.0002315 | 0.0 | 0.01 Modify | 0.0010004 | 0.0010004 | 0.0010004 | 0.0 | 0.04 Other | | 0.2687 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48207 ave 48207 max 48207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48207 Ave neighs/atom = 415.578 Neighbor list builds = 86 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 150681 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 150681 -128.39959 -128.39959 -50.516395 11.52974 -2.6708522 -160.40807 -128.39959 0 150700 -128.4005 -128.4005 -4.8031869 -8.7613061 -8.6951048 3.0468502 -128.4005 0 150800 -128.40067 -128.40067 -0.12976716 -1.7877001 0.23750198 1.1608966 -128.40067 0 150900 -128.40068 -128.40068 -0.25378782 -0.22206978 -0.30665953 -0.23263414 -128.40068 0 151000 -128.40068 -128.40068 -0.0016601257 -0.20236238 0.16676732 0.030614682 -128.40068 0 151100 -128.40068 -128.40068 -0.0012125473 -0.0016705929 -0.0010370375 -0.00093001144 -128.40068 0 151200 -128.40068 -128.40068 -0.00081219181 0.00080919462 -0.0036609862 0.00041521612 -128.40068 0 151300 -128.40068 -128.40068 -1.0587392e-05 -3.1298243e-05 4.4966463e-07 -9.135984e-07 -128.40068 0 151400 -128.40068 -128.40068 -6.1547657e-07 3.2629629e-06 3.832505e-06 -8.9418976e-06 -128.40068 0 151487 -128.40068 -128.40068 1.3689088e-07 6.1169017e-08 1.6300505e-07 1.8649858e-07 -128.40068 0 Loop time of 2.31943 on 1 procs for 806 steps with 116 atoms 55.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.399590225 -128.400684823 -128.400684823 Force two-norm initial, final = 0.460212 7.18264e-10 Force max component initial, final = 0.450655 5.23951e-10 Final line search alpha, max atom move = 1 5.23951e-10 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8468 | 1.8468 | 1.8468 | 0.0 | 79.62 Neigh | 0.18446 | 0.18446 | 0.18446 | 0.0 | 7.95 Comm | 0.080485 | 0.080485 | 0.080485 | 0.0 | 3.47 Output | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 0.01 Modify | 0.00096893 | 0.00096893 | 0.00096893 | 0.0 | 0.04 Other | | 0.2065 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48191 ave 48191 max 48191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48191 Ave neighs/atom = 415.44 Neighbor list builds = 110 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 151487 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 151487 -128.43416 -128.43416 -64.549392 18.45282 -0.66374495 -211.43725 -128.43416 0 151500 -128.43561 -128.43561 -6.0514453 -11.734347 -2.3007524 -4.1192369 -128.43561 0 151600 -128.43611 -128.43611 -1.8088265 -2.3445016 -0.97612865 -2.1058493 -128.43611 0 151700 -128.43613 -128.43613 0.54819631 0.99025583 -0.48805256 1.1423857 -128.43613 0 151800 -128.43613 -128.43613 -0.35244947 0.0039367819 -0.24722631 -0.81405889 -128.43613 0 151900 -128.43613 -128.43613 -0.078771706 -0.0030125724 0.0045202996 -0.23782285 -128.43613 0 152000 -128.43613 -128.43613 0.059326591 0.055008273 0.071400566 0.051570935 -128.43613 0 152100 -128.43613 -128.43613 -0.0005492374 -0.003207324 0.004804719 -0.0032451072 -128.43613 0 152200 -128.43613 -128.43613 0.040162995 0.052361558 0.028820887 0.039306541 -128.43613 0 152300 -128.43613 -128.43613 0.0002492647 0.00029442524 0.00021113577 0.00024223308 -128.43613 0 152394 -128.43613 -128.43613 4.0830197e-08 -4.011735e-08 1.0513465e-07 5.7473295e-08 -128.43613 0 Loop time of 2.31032 on 1 procs for 907 steps with 116 atoms 60.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.434161309 -128.436132407 -128.436132407 Force two-norm initial, final = 0.607475 5.48017e-10 Force max component initial, final = 0.593896 2.95236e-10 Final line search alpha, max atom move = 1 2.95236e-10 Iterations, force evaluations = 907 1814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7272 | 1.7272 | 1.7272 | 0.0 | 74.76 Neigh | 0.26036 | 0.26036 | 0.26036 | 0.0 | 11.27 Comm | 0.077897 | 0.077897 | 0.077897 | 0.0 | 3.37 Output | 0.00029469 | 0.00029469 | 0.00029469 | 0.0 | 0.01 Modify | 0.0009954 | 0.0009954 | 0.0009954 | 0.0 | 0.04 Other | | 0.2436 | | | 10.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48183 ave 48183 max 48183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48183 Ave neighs/atom = 415.371 Neighbor list builds = 128 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 152394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 152394 -128.47852 -128.47852 -84.246625 18.118553 -3.7121619 -267.14627 -128.47852 0 152400 -128.4806 -128.4806 14.393539 32.072742 29.902243 -18.79437 -128.4806 0 152500 -128.4816 -128.4816 0.42573561 0.049384049 2.9965179 -1.7686952 -128.4816 0 152600 -128.48168 -128.48168 -0.28557204 -0.21254647 -0.40262827 -0.24154138 -128.48168 0 152700 -128.48169 -128.48169 0.27529447 0.33609661 0.1435521 0.34623471 -128.48169 0 152800 -128.48169 -128.48169 -0.0083169833 0.011037728 -0.16742642 0.13143775 -128.48169 0 152900 -128.48169 -128.48169 -0.0028953774 -0.0056887935 -0.00040677197 -0.0025905666 -128.48169 0 153000 -128.48169 -128.48169 -0.0035952414 0.029707343 -0.0071125817 -0.033380485 -128.48169 0 153100 -128.48169 -128.48169 -0.012898156 0.0037978713 -0.018005696 -0.024486644 -128.48169 0 153200 -128.48169 -128.48169 0.0024876433 -0.0059000223 0.0056156207 0.0077473315 -128.48169 0 153300 -128.48169 -128.48169 -0.0002772957 0.004310575 -0.0019315617 -0.0032109004 -128.48169 0 153400 -128.48169 -128.48169 -9.0311247e-05 -0.00067884472 0.00011751164 0.00029039933 -128.48169 0 153500 -128.48169 -128.48169 -1.2434862e-06 -2.037976e-05 1.0487781e-05 6.1615205e-06 -128.48169 0 153502 -128.48169 -128.48169 6.6012117e-08 2.2535856e-06 -1.449923e-06 -6.0562627e-07 -128.48169 0 Loop time of 2.06662 on 1 procs for 1108 steps with 116 atoms 79.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -128.478516144 -128.481686571 -128.481686571 Force two-norm initial, final = 0.766182 2.40495e-08 Force max component initial, final = 0.750172 6.32589e-09 Final line search alpha, max atom move = 0.5 3.16294e-09 Iterations, force evaluations = 1108 2215 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5312 | 1.5312 | 1.5312 | 0.0 | 74.09 Neigh | 0.25729 | 0.25729 | 0.25729 | 0.0 | 12.45 Comm | 0.062825 | 0.062825 | 0.062825 | 0.0 | 3.04 Output | 0.00046206 | 0.00046206 | 0.00046206 | 0.0 | 0.02 Modify | 0.014302 | 0.014302 | 0.014302 | 0.0 | 0.69 Other | | 0.2005 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48199 ave 48199 max 48199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48199 Ave neighs/atom = 415.509 Neighbor list builds = 169 Dangerous builds = 110 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 153502 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 153502 -128.53323 -128.53323 -100.7103 18.723427 -2.1236592 -318.73065 -128.53323 0 153600 -128.5378 -128.5378 5.4374279 13.811327 5.1706538 -2.6696972 -128.5378 0 153700 -128.53785 -128.53785 0.46508087 0.12471965 1.4652298 -0.19470683 -128.53785 0 153800 -128.53785 -128.53785 -0.076586787 -0.27921453 -0.2308236 0.28027777 -128.53785 0 153900 -128.53785 -128.53785 0.0054407996 0.005449726 0.0050001638 0.0058725091 -128.53785 0 154000 -128.53785 -128.53785 -8.0185945e-08 -6.5290539e-07 -5.6522109e-07 9.7756865e-07 -128.53785 0 154100 -128.53785 -128.53785 1.2939785e-09 -1.2466952e-08 4.6832593e-09 1.1665628e-08 -128.53785 0 154109 -128.53785 -128.53785 3.32708e-08 3.6941097e-08 2.854999e-08 3.4321315e-08 -128.53785 0 Loop time of 1.60685 on 1 procs for 607 steps with 116 atoms 63.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.53322847 -128.537852993 -128.537852993 Force two-norm initial, final = 0.913578 1.63143e-10 Force max component initial, final = 0.894716 1.03651e-10 Final line search alpha, max atom move = 1 1.03651e-10 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1759 | 1.1759 | 1.1759 | 0.0 | 73.18 Neigh | 0.23174 | 0.23174 | 0.23174 | 0.0 | 14.42 Comm | 0.051729 | 0.051729 | 0.051729 | 0.0 | 3.22 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.01 Modify | 0.00072122 | 0.00072122 | 0.00072122 | 0.0 | 0.04 Other | | 0.1466 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48263 ave 48263 max 48263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48263 Ave neighs/atom = 416.06 Neighbor list builds = 126 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 154109 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 154109 -128.59879 -128.59879 -116.02343 18.56991 0.81837225 -367.45856 -128.59879 0 154200 -128.60504 -128.60504 0.45532356 1.8982444 7.0110356 -7.5433093 -128.60504 0 154300 -128.60513 -128.60513 0.0017920367 -0.16475449 -0.18990081 0.36003141 -128.60513 0 154400 -128.60513 -128.60513 0.44118982 0.68988413 0.39997734 0.233708 -128.60513 0 154500 -128.60513 -128.60513 -0.13397151 -0.1539731 -0.1070214 -0.14092003 -128.60513 0 154600 -128.60513 -128.60513 0.017369204 0.024324725 0.016293141 0.011489746 -128.60513 0 154700 -128.60513 -128.60513 0.0001941767 0.00037763293 0.00015744743 4.7449746e-05 -128.60513 0 154800 -128.60513 -128.60513 1.2938459e-06 -1.2814593e-06 4.1948832e-05 -3.6785835e-05 -128.60513 0 154900 -128.60513 -128.60513 -9.7278892e-10 -2.2218091e-09 1.7757866e-09 -2.4723442e-09 -128.60513 0 154951 -128.60513 -128.60513 -1.8817939e-09 -2.4210273e-09 -1.9963058e-09 -1.2280486e-09 -128.60513 0 Loop time of 1.59209 on 1 procs for 842 steps with 116 atoms 84.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.598794767 -128.605132378 -128.605132378 Force two-norm initial, final = 1.05289 1.05278e-11 Force max component initial, final = 1.03107 6.78966e-12 Final line search alpha, max atom move = 1 6.78966e-12 Iterations, force evaluations = 842 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.224 | 1.224 | 1.224 | 0.0 | 76.88 Neigh | 0.16915 | 0.16915 | 0.16915 | 0.0 | 10.62 Comm | 0.053676 | 0.053676 | 0.053676 | 0.0 | 3.37 Output | 0.00021887 | 0.00021887 | 0.00021887 | 0.0 | 0.01 Modify | 0.00098133 | 0.00098133 | 0.00098133 | 0.0 | 0.06 Other | | 0.144 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48279 ave 48279 max 48279 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48279 Ave neighs/atom = 416.198 Neighbor list builds = 165 Dangerous builds = 123 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 154951 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 154951 -128.67556 -128.67556 -132.76379 13.955933 1.8798703 -414.12717 -128.67556 0 155000 -128.68331 -128.68331 44.582317 53.808046 -1.2201841 81.159089 -128.68331 0 155100 -128.6838 -128.6838 9.511814 12.875101 3.3674162 12.292925 -128.6838 0 155200 -128.68383 -128.68383 -0.46612251 2.5163746 -0.54272968 -3.3720125 -128.68383 0 155300 -128.68384 -128.68384 -0.17777432 0.0023251044 0.77030792 -1.305956 -128.68384 0 155400 -128.68384 -128.68384 0.0742135 -0.53024203 0.51199141 0.24089112 -128.68384 0 155500 -128.68384 -128.68384 0.17081206 0.20914449 0.46861582 -0.16532414 -128.68384 0 155600 -128.68384 -128.68384 0.012731649 -0.029589798 0.053740713 0.014044033 -128.68384 0 155700 -128.68384 -128.68384 -0.15673057 -0.097638665 0.051518144 -0.4240712 -128.68384 0 155800 -128.68384 -128.68384 -0.16560418 -0.1855869 -0.078055545 -0.2331701 -128.68384 0 155900 -128.68384 -128.68384 -0.016104144 0.0018341558 -0.055828197 0.0056816097 -128.68384 0 156000 -128.68384 -128.68384 -0.028857758 -0.051092964 -0.031964683 -0.0035156262 -128.68384 0 156100 -128.68384 -128.68384 -0.00025663 -0.0019086352 -0.00055516001 0.0016939052 -128.68384 0 156200 -128.68384 -128.68384 5.2509842e-07 8.4506523e-05 -8.442637e-05 1.495142e-06 -128.68384 0 156300 -128.68384 -128.68384 -1.4138699e-07 1.212529e-08 4.2445341e-07 -8.6073967e-07 -128.68384 0 156400 -128.68384 -128.68384 -3.0335487e-08 -1.3511867e-08 -4.7003657e-08 -3.0490936e-08 -128.68384 0 156468 -128.68384 -128.68384 4.8670672e-09 5.140452e-09 2.6689599e-09 6.7917898e-09 -128.68384 0 Loop time of 2.66221 on 1 procs for 1517 steps with 116 atoms 86.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.675563294 -128.683838227 -128.683838227 Force two-norm initial, final = 1.18584 3.27088e-11 Force max component initial, final = 1.16147 1.90487e-11 Final line search alpha, max atom move = 1 1.90487e-11 Iterations, force evaluations = 1517 3034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0673 | 2.0673 | 2.0673 | 0.0 | 77.65 Neigh | 0.1945 | 0.1945 | 0.1945 | 0.0 | 7.31 Comm | 0.10087 | 0.10087 | 0.10087 | 0.0 | 3.79 Output | 0.00039411 | 0.00039411 | 0.00039411 | 0.0 | 0.01 Modify | 0.0016718 | 0.0016718 | 0.0016718 | 0.0 | 0.06 Other | | 0.2975 | | | 11.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48327 ave 48327 max 48327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48327 Ave neighs/atom = 416.612 Neighbor list builds = 202 Dangerous builds = 140 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 156468 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 156468 -128.76345 -128.76345 -150.88857 3.9240658 1.4791169 -458.06891 -128.76345 0 156500 -128.77259 -128.77259 -29.693193 -15.22885 -45.986389 -27.86434 -128.77259 0 156600 -128.77362 -128.77362 0.50382672 -6.1893964 6.1971096 1.503767 -128.77362 0 156700 -128.77369 -128.77369 -0.24136116 0.65457907 -0.99571415 -0.3829484 -128.77369 0 156800 -128.77369 -128.77369 -0.38730548 0.26915652 -0.53092335 -0.90014962 -128.77369 0 156900 -128.77369 -128.77369 0.12920506 0.030545869 0.33338339 0.023685904 -128.77369 0 157000 -128.77369 -128.77369 -0.099767143 -0.057598678 -0.063856572 -0.17784618 -128.77369 0 157100 -128.77369 -128.77369 -0.0052895246 0.0065552814 -0.01566655 -0.0067573054 -128.77369 0 157200 -128.77369 -128.77369 0.0028248182 -0.043412851 0.045276675 0.0066106298 -128.77369 0 157300 -128.77369 -128.77369 0.0012218547 0.0012541074 -0.00058701123 0.0029984679 -128.77369 0 157400 -128.77369 -128.77369 6.3868248e-06 0.00016057396 -7.948066e-05 -6.1932824e-05 -128.77369 0 157426 -128.77369 -128.77369 7.9863987e-05 7.1617907e-05 6.3226015e-05 0.00010474804 -128.77369 0 Loop time of 1.80276 on 1 procs for 958 steps with 116 atoms 89.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.763449053 -128.773689683 -128.773689683 Force two-norm initial, final = 1.31073 3.97422e-07 Force max component initial, final = 1.28402 2.93629e-07 Final line search alpha, max atom move = 1 2.93629e-07 Iterations, force evaluations = 958 1916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3311 | 1.3311 | 1.3311 | 0.0 | 73.84 Neigh | 0.24695 | 0.24695 | 0.24695 | 0.0 | 13.70 Comm | 0.064034 | 0.064034 | 0.064034 | 0.0 | 3.55 Output | 0.00028396 | 0.00028396 | 0.00028396 | 0.0 | 0.02 Modify | 0.0011134 | 0.0011134 | 0.0011134 | 0.0 | 0.06 Other | | 0.1593 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48365 ave 48365 max 48365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48365 Ave neighs/atom = 416.94 Neighbor list builds = 186 Dangerous builds = 128 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 157426 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 157426 -128.86111 -128.86111 -162.68038 -6.8751714 6.6145143 -487.78047 -128.86111 0 157500 -128.87246 -128.87246 -23.815645 10.903513 -69.471991 -12.878458 -128.87246 0 157600 -128.87301 -128.87301 1.0795091 -2.8339195 5.8152217 0.25722517 -128.87301 0 157700 -128.87302 -128.87302 -1.4932811 -5.2272511 1.7438517 -0.99644387 -128.87302 0 157800 -128.87303 -128.87303 0.060637621 -0.018650175 -0.0055095229 0.20607256 -128.87303 0 157900 -128.87303 -128.87303 -0.12165062 -0.029595072 -0.034415493 -0.30094129 -128.87303 0 158000 -128.87303 -128.87303 0.085321742 0.20886101 0.40487282 -0.35776861 -128.87303 0 158100 -128.87303 -128.87303 -0.12041812 0.0022843751 -0.48405306 0.12051434 -128.87303 0 158200 -128.87303 -128.87303 0.064808875 0.029693235 0.13471646 0.030016926 -128.87303 0 158300 -128.87303 -128.87303 0.00067617587 0.00059316245 0.0006407575 0.00079460766 -128.87303 0 158400 -128.87303 -128.87303 -2.3503461e-07 1.6799728e-06 -5.2466513e-08 -2.3326101e-06 -128.87303 0 158500 -128.87303 -128.87303 3.4853704e-08 1.1027563e-07 1.4410776e-09 -7.1556015e-09 -128.87303 0 158522 -128.87303 -128.87303 -5.080179e-09 -7.0196315e-09 -2.818877e-09 -5.4020286e-09 -128.87303 0 Loop time of 2.1614 on 1 procs for 1096 steps with 116 atoms 86.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.861114162 -128.873026976 -128.873026976 Force two-norm initial, final = 1.39606 3.01808e-11 Force max component initial, final = 1.3665 1.96509e-11 Final line search alpha, max atom move = 1 1.96509e-11 Iterations, force evaluations = 1096 2192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5955 | 1.5955 | 1.5955 | 0.0 | 73.82 Neigh | 0.25759 | 0.25759 | 0.25759 | 0.0 | 11.92 Comm | 0.072342 | 0.072342 | 0.072342 | 0.0 | 3.35 Output | 0.00028181 | 0.00028181 | 0.00028181 | 0.0 | 0.01 Modify | 0.0012589 | 0.0012589 | 0.0012589 | 0.0 | 0.06 Other | | 0.2344 | | | 10.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48419 ave 48419 max 48419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48419 Ave neighs/atom = 417.405 Neighbor list builds = 185 Dangerous builds = 115 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 158522 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 158522 -128.96553 -128.96553 -171.60892 -24.80394 12.611647 -502.63448 -128.96553 0 158600 -128.97808 -128.97808 -2.6751169 -22.605621 20.402929 -5.822659 -128.97808 0 158700 -128.97834 -128.97834 -4.6921641 3.4007008 -10.169341 -7.3078526 -128.97834 0 158800 -128.97835 -128.97835 -0.14079945 0.83079971 -0.7928564 -0.46034166 -128.97835 0 158900 -128.97836 -128.97836 0.33334446 0.28774806 0.35853094 0.35375437 -128.97836 0 159000 -128.97836 -128.97836 -0.0022880334 -0.0010729003 -0.007397611 0.001606411 -128.97836 0 159100 -128.97836 -128.97836 -0.0092270671 0.0069148158 -0.016266644 -0.018329374 -128.97836 0 159200 -128.97836 -128.97836 -0.02339446 -0.0063834002 -0.077137245 0.013337264 -128.97836 0 159290 -128.97836 -128.97836 -0.0017555815 7.5161668e-05 -0.003679304 -0.0016626021 -128.97836 0 Loop time of 1.31897 on 1 procs for 768 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.965525707 -128.97835566 -128.97835566 Force two-norm initial, final = 1.44021 1.15434e-05 Force max component initial, final = 1.40724 1.02951e-05 Final line search alpha, max atom move = 1 1.02951e-05 Iterations, force evaluations = 768 1536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95893 | 0.95893 | 0.95893 | 0.0 | 72.70 Neigh | 0.1786 | 0.1786 | 0.1786 | 0.0 | 13.54 Comm | 0.052441 | 0.052441 | 0.052441 | 0.0 | 3.98 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.01 Modify | 0.00088525 | 0.00088525 | 0.00088525 | 0.0 | 0.07 Other | | 0.1279 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48403 ave 48403 max 48403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48403 Ave neighs/atom = 417.267 Neighbor list builds = 172 Dangerous builds = 115 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 159290 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 159290 -129.07061 -129.07061 -167.15744 -45.167257 26.244582 -482.54966 -129.07061 0 159300 -129.07907 -129.07907 25.081275 153.95982 216.09831 -294.81431 -129.07907 0 159400 -129.08267 -129.08267 -2.6094666 -3.0788354 4.6956565 -9.4452208 -129.08267 0 159500 -129.08273 -129.08273 -0.25269044 0.77792861 -0.57985975 -0.95614017 -129.08273 0 159600 -129.08274 -129.08274 -0.13063309 -0.91872117 0.44036914 0.086452749 -129.08274 0 159700 -129.08274 -129.08274 -0.083061692 -0.17288413 0.15040421 -0.22670516 -129.08274 0 159800 -129.08274 -129.08274 -0.023550627 -0.027797302 -0.046951915 0.0040973355 -129.08274 0 159900 -129.08274 -129.08274 -0.0027691877 0.0093126777 -0.014221264 -0.0033989771 -129.08274 0 160000 -129.08274 -129.08274 0.02957446 0.028652616 0.028768558 0.031302206 -129.08274 0 160100 -129.08274 -129.08274 2.050436e-06 5.1154485e-06 -1.9749673e-06 3.0108267e-06 -129.08274 0 160200 -129.08274 -129.08274 9.1862351e-11 -3.0535621e-09 -1.3972247e-08 1.7301397e-08 -129.08274 0 160296 -129.08274 -129.08274 -5.7798966e-10 1.9206115e-10 -1.0189497e-09 -9.0708046e-10 -129.08274 0 Loop time of 2.56809 on 1 procs for 1006 steps with 116 atoms 65.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.07061413 -129.082737298 -129.082737298 Force two-norm initial, final = 1.38889 4.52127e-12 Force max component initial, final = 1.35017 2.84937e-12 Final line search alpha, max atom move = 1 2.84937e-12 Iterations, force evaluations = 1006 2012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0734 | 2.0734 | 2.0734 | 0.0 | 80.74 Neigh | 0.17683 | 0.17683 | 0.17683 | 0.0 | 6.89 Comm | 0.081343 | 0.081343 | 0.081343 | 0.0 | 3.17 Output | 0.00025797 | 0.00025797 | 0.00025797 | 0.0 | 0.01 Modify | 0.0011833 | 0.0011833 | 0.0011833 | 0.0 | 0.05 Other | | 0.2351 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48449 ave 48449 max 48449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48449 Ave neighs/atom = 417.664 Neighbor list builds = 168 Dangerous builds = 114 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 160296 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 160296 -129.1664 -129.1664 -152.51278 -71.327562 42.786014 -428.99679 -129.1664 0 160300 -129.17035 -129.17035 -216.87064 182.80518 -135.84234 -697.57474 -129.17035 0 160400 -129.17574 -129.17574 -15.108262 -20.388815 -7.0080988 -17.927871 -129.17574 0 160500 -129.1759 -129.1759 -0.99474302 1.4458551 -3.4277586 -1.0023255 -129.1759 0 160600 -129.1759 -129.1759 0.11910538 -0.13232008 0.27421129 0.21542492 -129.1759 0 160700 -129.1759 -129.1759 0.29155915 0.23721985 0.51656719 0.12089042 -129.1759 0 160800 -129.1759 -129.1759 -0.0053220738 -0.0017243984 -0.0048390842 -0.0094027389 -129.1759 0 160862 -129.1759 -129.1759 0.00028025945 -0.0001160561 0.00087872458 7.8109886e-05 -129.1759 0 Loop time of 1.38758 on 1 procs for 566 steps with 116 atoms 65.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.166395218 -129.175898138 -129.175898138 Force two-norm initial, final = 1.24937 2.53581e-06 Force max component initial, final = 1.19964 2.45586e-06 Final line search alpha, max atom move = 1 2.45586e-06 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95337 | 0.95337 | 0.95337 | 0.0 | 68.71 Neigh | 0.22949 | 0.22949 | 0.22949 | 0.0 | 16.54 Comm | 0.10443 | 0.10443 | 0.10443 | 0.0 | 7.53 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.01 Modify | 0.00061798 | 0.00061798 | 0.00061798 | 0.0 | 0.04 Other | | 0.09955 | | | 7.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48513 ave 48513 max 48513 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48513 Ave neighs/atom = 418.216 Neighbor list builds = 174 Dangerous builds = 130 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 160862 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 160862 -129.24015 -129.24015 -115.39323 -95.837237 67.403354 -317.74582 -129.24015 0 160900 -129.24495 -129.24495 14.423675 12.109478 26.898952 4.2625956 -129.24495 0 161000 -129.2454 -129.2454 6.3596868 15.093566 1.6278767 2.357618 -129.2454 0 161100 -129.24541 -129.24541 1.6696511 1.72886 1.8563529 1.4237403 -129.24541 0 161200 -129.24541 -129.24541 0.050418192 -0.018709897 0.094814072 0.075150401 -129.24541 0 161300 -129.24541 -129.24541 9.5139837e-05 -0.00082526551 -0.00075850422 0.0018691892 -129.24541 0 161400 -129.24541 -129.24541 0.00030342617 0.00045213051 0.00065031387 -0.00019216589 -129.24541 0 161406 -129.24541 -129.24541 0.0019927017 7.4349307e-05 0.0019853579 0.0039183978 -129.24541 0 Loop time of 1.02362 on 1 procs for 544 steps with 116 atoms 81.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.240147651 -129.245409231 -129.245409231 Force two-norm initial, final = 0.966842 1.23294e-05 Force max component initial, final = 0.888098 1.0953e-05 Final line search alpha, max atom move = 1 1.0953e-05 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80347 | 0.80347 | 0.80347 | 0.0 | 78.49 Neigh | 0.10918 | 0.10918 | 0.10918 | 0.0 | 10.67 Comm | 0.032679 | 0.032679 | 0.032679 | 0.0 | 3.19 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.01 Modify | 0.00057244 | 0.00057244 | 0.00057244 | 0.0 | 0.06 Other | | 0.07758 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48521 ave 48521 max 48521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48521 Ave neighs/atom = 418.284 Neighbor list builds = 120 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 161406 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 161406 -129.28034 -129.28034 -66.836145 -118.09771 90.26263 -172.67335 -129.28034 0 161500 -129.28182 -129.28182 -4.3671924 3.4974756 -24.997239 8.3981866 -129.28182 0 161600 -129.28184 -129.28184 0.48696971 0.1764519 0.58336798 0.70108924 -129.28184 0 161700 -129.28184 -129.28184 -0.21757992 -0.32882349 -0.13715887 -0.1867574 -129.28184 0 161800 -129.28184 -129.28184 -0.0084305348 -0.019769355 0.084479956 -0.090002206 -129.28184 0 161900 -129.28184 -129.28184 0.0033408151 0.0024121116 -0.0021525323 0.0097628659 -129.28184 0 162000 -129.28184 -129.28184 7.9692738e-05 8.3890178e-05 4.719547e-05 0.00010799257 -129.28184 0 162100 -129.28184 -129.28184 5.3983116e-06 8.685042e-06 2.0299869e-07 7.306894e-06 -129.28184 0 162112 -129.28184 -129.28184 -5.7872675e-09 3.7151132e-08 4.4683424e-09 -5.8981277e-08 -129.28184 0 Loop time of 1.70956 on 1 procs for 706 steps with 116 atoms 63.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -129.280337084 -129.281839888 -129.281839888 Force two-norm initial, final = 0.645304 9.37402e-09 Force max component initial, final = 0.482451 2.00713e-09 Final line search alpha, max atom move = 0.5 1.00356e-09 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3323 | 1.3323 | 1.3323 | 0.0 | 77.93 Neigh | 0.1036 | 0.1036 | 0.1036 | 0.0 | 6.06 Comm | 0.072067 | 0.072067 | 0.072067 | 0.0 | 4.22 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.01 Modify | 0.0007956 | 0.0007956 | 0.0007956 | 0.0 | 0.05 Other | | 0.2006 | | | 11.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48553 ave 48553 max 48553 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48553 Ave neighs/atom = 418.56 Neighbor list builds = 106 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 162112 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 162112 -129.28357 -129.28357 -3.9165369 -119.13329 113.9852 -6.6015271 -129.28357 0 162200 -129.28365 -129.28365 -0.11371731 -0.071038098 -0.004868806 -0.26524504 -129.28365 0 162300 -129.28365 -129.28365 -0.017750856 -0.032951001 0.0014555469 -0.021757113 -129.28365 0 162400 -129.28365 -129.28365 -0.0077296354 -0.0092575018 -0.0013650749 -0.012566329 -129.28365 0 162500 -129.28365 -129.28365 -0.0039480625 -0.0049308991 -0.0038934456 -0.0030198428 -129.28365 0 162600 -129.28365 -129.28365 1.9556774e-06 -1.2581844e-06 1.0827862e-06 6.0424305e-06 -129.28365 0 162683 -129.28365 -129.28365 -6.1611163e-09 -3.8960871e-08 3.6345697e-08 -1.5868175e-08 -129.28365 0 Loop time of 1.12091 on 1 procs for 571 steps with 116 atoms 72.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.283565232 -129.283646665 -129.283646665 Force two-norm initial, final = 0.460976 2.53735e-10 Force max component initial, final = 0.332796 1.08862e-10 Final line search alpha, max atom move = 1 1.08862e-10 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93815 | 0.93815 | 0.93815 | 0.0 | 83.69 Neigh | 0.0064499 | 0.0064499 | 0.0064499 | 0.0 | 0.58 Comm | 0.057355 | 0.057355 | 0.057355 | 0.0 | 5.12 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.01 Modify | 0.00068045 | 0.00068045 | 0.00068045 | 0.0 | 0.06 Other | | 0.1182 | | | 10.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48545 ave 48545 max 48545 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48545 Ave neighs/atom = 418.491 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 162683 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 162683 -129.24981 -129.24981 63.299101 12.82062 12.402606 164.67408 -129.24981 0 162700 -129.25083 -129.25083 6.5528179 0.010891469 14.68363 4.9639321 -129.25083 0 162800 -129.25102 -129.25102 -0.0076668497 0.45317768 0.63233173 -1.10851 -129.25102 0 162900 -129.25102 -129.25102 -0.39356475 -0.93084764 -0.58854606 0.33869944 -129.25102 0 163000 -129.25103 -129.25103 -0.097215693 0.26630528 -0.2448397 -0.31311267 -129.25103 0 163100 -129.25103 -129.25103 -0.037649217 -0.027978798 -0.0047452947 -0.080223558 -129.25103 0 163200 -129.25103 -129.25103 -0.011712289 0.0088417001 -0.029767397 -0.01421117 -129.25103 0 163243 -129.25103 -129.25103 0.00067022727 0.0010426386 0.00068886935 0.00027917387 -129.25103 0 Loop time of 1.68484 on 1 procs for 560 steps with 116 atoms 51.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.249805148 -129.251025336 -129.251025336 Force two-norm initial, final = 0.473835 4.56862e-06 Force max component initial, final = 0.460008 2.91311e-06 Final line search alpha, max atom move = 1 2.91311e-06 Iterations, force evaluations = 560 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3105 | 1.3105 | 1.3105 | 0.0 | 77.78 Neigh | 0.094899 | 0.094899 | 0.094899 | 0.0 | 5.63 Comm | 0.097477 | 0.097477 | 0.097477 | 0.0 | 5.79 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.01 Modify | 0.00066543 | 0.00066543 | 0.00066543 | 0.0 | 0.04 Other | | 0.1811 | | | 10.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48545 ave 48545 max 48545 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48545 Ave neighs/atom = 418.491 Neighbor list builds = 82 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 163243 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 163243 -129.21771 -129.21771 58.385256 -102.89234 115.47005 162.57806 -129.21771 0 163300 -129.21893 -129.21893 5.1704969 11.708958 5.6989848 -1.8964521 -129.21893 0 163400 -129.21898 -129.21898 1.2766155 4.4555785 0.85715767 -1.4828896 -129.21898 0 163500 -129.21898 -129.21898 -0.20505505 -0.37676895 -0.63636152 0.3979653 -129.21898 0 163600 -129.21898 -129.21898 -0.033281542 -0.15253665 -0.032624545 0.08531657 -129.21898 0 163700 -129.21898 -129.21898 0.030743657 0.030520863 -0.025242959 0.086953067 -129.21898 0 163800 -129.21898 -129.21898 0.0014757769 0.0016943412 0.0042177636 -0.001484774 -129.21898 0 163900 -129.21898 -129.21898 0.0029123415 -0.0021524211 0.002530477 0.0083589685 -129.21898 0 163930 -129.21898 -129.21898 0.00052511199 0.00034363373 0.0005517374 0.00067996485 -129.21898 0 Loop time of 1.80286 on 1 procs for 687 steps with 116 atoms 64.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.217711922 -129.218983127 -129.218983127 Force two-norm initial, final = 0.635241 4.21419e-06 Force max component initial, final = 0.454229 1.89967e-06 Final line search alpha, max atom move = 1 1.89967e-06 Iterations, force evaluations = 687 1374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3672 | 1.3672 | 1.3672 | 0.0 | 75.83 Neigh | 0.22744 | 0.22744 | 0.22744 | 0.0 | 12.62 Comm | 0.044698 | 0.044698 | 0.044698 | 0.0 | 2.48 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.01 Modify | 0.00083637 | 0.00083637 | 0.00083637 | 0.0 | 0.05 Other | | 0.1625 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48561 ave 48561 max 48561 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48561 Ave neighs/atom = 418.629 Neighbor list builds = 104 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 163930 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 163930 -129.17106 -129.17106 84.473083 -91.118946 110.67462 233.86357 -129.17106 0 164000 -129.17347 -129.17347 -1.2515218 -1.4021222 -1.7312764 -0.62116687 -129.17347 0 164100 -129.17353 -129.17353 -0.46125554 -0.29498876 -0.78267188 -0.30610598 -129.17353 0 164200 -129.17353 -129.17353 0.42999999 0.37649598 0.42843333 0.48507066 -129.17353 0 164300 -129.17354 -129.17354 -0.44613598 -0.88866476 -0.94830736 0.49856418 -129.17354 0 164400 -129.17354 -129.17354 0.058763088 0.06134669 -0.054751193 0.16969377 -129.17354 0 164500 -129.17354 -129.17354 0.0017103803 -0.00074039793 0.094381091 -0.088509552 -129.17354 0 164600 -129.17354 -129.17354 -0.068578443 -0.096126304 -0.11625937 0.0066503468 -129.17354 0 164675 -129.17354 -129.17354 -0.019821626 -0.018914586 -0.017094409 -0.023455885 -129.17354 0 Loop time of 1.25941 on 1 procs for 745 steps with 116 atoms 92.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.171060578 -129.173535493 -129.173535493 Force two-norm initial, final = 0.780396 9.89257e-05 Force max component initial, final = 0.6535 6.55401e-05 Final line search alpha, max atom move = 1 6.55401e-05 Iterations, force evaluations = 745 1490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99371 | 0.99371 | 0.99371 | 0.0 | 78.90 Neigh | 0.089719 | 0.089719 | 0.089719 | 0.0 | 7.12 Comm | 0.044189 | 0.044189 | 0.044189 | 0.0 | 3.51 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.01 Modify | 0.00083637 | 0.00083637 | 0.00083637 | 0.0 | 0.07 Other | | 0.1308 | | | 10.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48505 ave 48505 max 48505 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48505 Ave neighs/atom = 418.147 Neighbor list builds = 92 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 164675 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 164675 -129.12176 -129.12176 93.798954 -75.506462 100.46797 256.43536 -129.12176 0 164700 -129.12428 -129.12428 2.1066324 2.4144026 5.2281941 -1.3226996 -129.12428 0 164800 -129.12461 -129.12461 0.69407242 1.3454668 0.65933826 0.077412205 -129.12461 0 164900 -129.12463 -129.12463 0.14378718 0.62963455 -0.25540947 0.057136468 -129.12463 0 165000 -129.12463 -129.12463 -0.059905948 0.047856559 0.082899062 -0.31047347 -129.12463 0 165100 -129.12463 -129.12463 -0.045753836 -0.042271374 -0.058768666 -0.036221469 -129.12463 0 165200 -129.12463 -129.12463 -0.0043536457 -0.022123373 -0.0050710848 0.014133521 -129.12463 0 165300 -129.12463 -129.12463 -0.011613261 -0.03716714 -0.012037529 0.014364885 -129.12463 0 165400 -129.12463 -129.12463 0.00025552321 0.00014946768 0.0015712718 -0.00095416983 -129.12463 0 165500 -129.12463 -129.12463 5.2407163e-05 2.4037076e-05 2.8029285e-05 0.00010515513 -129.12463 0 165600 -129.12463 -129.12463 9.3714219e-06 3.3820364e-05 2.5679055e-05 -3.1385154e-05 -129.12463 0 165700 -129.12463 -129.12463 1.8142166e-07 1.0414176e-06 -1.5700797e-07 -3.4014463e-07 -129.12463 0 165778 -129.12463 -129.12463 8.347733e-09 1.6152914e-08 9.6820367e-09 -7.91752e-10 -129.12463 0 Loop time of 2.11233 on 1 procs for 1103 steps with 116 atoms 84.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.12175855 -129.124628108 -129.124628108 Force two-norm initial, final = 0.813839 7.74793e-11 Force max component initial, final = 0.71674 4.51662e-11 Final line search alpha, max atom move = 1 4.51662e-11 Iterations, force evaluations = 1103 2206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6934 | 1.6934 | 1.6934 | 0.0 | 80.17 Neigh | 0.14967 | 0.14967 | 0.14967 | 0.0 | 7.09 Comm | 0.066556 | 0.066556 | 0.066556 | 0.0 | 3.15 Output | 0.00027394 | 0.00027394 | 0.00027394 | 0.0 | 0.01 Modify | 0.0013258 | 0.0013258 | 0.0013258 | 0.0 | 0.06 Other | | 0.2011 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48513 ave 48513 max 48513 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48513 Ave neighs/atom = 418.216 Neighbor list builds = 104 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 165778 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 165778 -129.07649 -129.07649 86.739538 -62.898345 83.645131 239.47183 -129.07649 0 165800 -129.07862 -129.07862 -0.35307092 -16.967132 19.092049 -3.1841298 -129.07862 0 165900 -129.07897 -129.07897 -0.53459776 -0.92255303 -1.0607808 0.37954056 -129.07897 0 166000 -129.07898 -129.07898 0.31470481 0.035560102 1.4873091 -0.57875477 -129.07898 0 166100 -129.07898 -129.07898 -0.32360386 -0.2613175 0.055774936 -0.765269 -129.07898 0 166200 -129.07898 -129.07898 -0.043770426 -0.034608609 -0.054872783 -0.041829886 -129.07898 0 166300 -129.07898 -129.07898 0.048317163 0.018079015 0.062191018 0.064681455 -129.07898 0 166400 -129.07898 -129.07898 -0.0031656698 -0.00050241141 -0.0012606673 -0.0077339306 -129.07898 0 166500 -129.07898 -129.07898 0.0010813221 -0.00043035122 0.003199836 0.0004744815 -129.07898 0 166530 -129.07898 -129.07898 0.00036315324 0.0017317218 0.0016554775 -0.0022977395 -129.07898 0 Loop time of 1.60378 on 1 procs for 752 steps with 116 atoms 71.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.076491748 -129.078982365 -129.078982365 Force two-norm initial, final = 0.745482 9.32301e-06 Force max component initial, final = 0.669502 6.42361e-06 Final line search alpha, max atom move = 1 6.42361e-06 Iterations, force evaluations = 752 1504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1951 | 1.1951 | 1.1951 | 0.0 | 74.52 Neigh | 0.14126 | 0.14126 | 0.14126 | 0.0 | 8.81 Comm | 0.058428 | 0.058428 | 0.058428 | 0.0 | 3.64 Output | 0.00018167 | 0.00018167 | 0.00018167 | 0.0 | 0.01 Modify | 0.0008235 | 0.0008235 | 0.0008235 | 0.0 | 0.05 Other | | 0.208 | | | 12.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48441 ave 48441 max 48441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48441 Ave neighs/atom = 417.595 Neighbor list builds = 78 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 166530 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 166530 -129.03887 -129.03887 74.069839 -46.278817 66.694472 201.79386 -129.03887 0 166600 -129.04059 -129.04059 8.9712476 19.981066 0.50212801 6.4305491 -129.04059 0 166700 -129.04065 -129.04065 -0.79128591 -1.3045134 -0.63388088 -0.43546345 -129.04065 0 166800 -129.04065 -129.04065 -0.46869782 -0.71070044 -0.60524402 -0.090148983 -129.04065 0 166900 -129.04065 -129.04065 0.095743252 -0.047406572 0.19669069 0.13794564 -129.04065 0 167000 -129.04065 -129.04065 -0.0015293539 -0.0021876184 -0.0021658409 -0.00023460229 -129.04065 0 167100 -129.04065 -129.04065 -0.0010900508 -0.0037751749 0.0023507673 -0.001845745 -129.04065 0 167200 -129.04065 -129.04065 -1.6598963e-05 7.340118e-06 -1.7487303e-05 -3.9649704e-05 -129.04065 0 167300 -129.04065 -129.04065 5.3569115e-08 5.1989781e-07 -8.4018411e-08 -2.7517206e-07 -129.04065 0 167349 -129.04065 -129.04065 -3.5177434e-09 -2.8650199e-09 -3.836878e-09 -3.8513322e-09 -129.04065 0 Loop time of 1.41458 on 1 procs for 819 steps with 116 atoms 87.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.038874434 -129.040654121 -129.040654121 Force two-norm initial, final = 0.620745 2.09043e-11 Force max component initial, final = 0.564304 1.07697e-11 Final line search alpha, max atom move = 1 1.07697e-11 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1125 | 1.1125 | 1.1125 | 0.0 | 78.65 Neigh | 0.1176 | 0.1176 | 0.1176 | 0.0 | 8.31 Comm | 0.063191 | 0.063191 | 0.063191 | 0.0 | 4.47 Output | 0.00018263 | 0.00018263 | 0.00018263 | 0.0 | 0.01 Modify | 0.00085068 | 0.00085068 | 0.00085068 | 0.0 | 0.06 Other | | 0.1202 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48431 ave 48431 max 48431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48431 Ave neighs/atom = 417.509 Neighbor list builds = 129 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 167349 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 167349 -129.01091 -129.01091 54.965047 -33.238078 46.639819 151.4934 -129.01091 0 167400 -129.01187 -129.01187 -4.4895656 -4.6187361 -2.6653525 -6.1846083 -129.01187 0 167500 -129.0119 -129.0119 -0.1727175 -0.083051917 -0.043139142 -0.39196145 -129.0119 0 167600 -129.0119 -129.0119 -0.021184987 -0.13128702 0.2488917 -0.18115964 -129.0119 0 167700 -129.0119 -129.0119 -0.063289188 -0.26180763 -0.027352827 0.099292891 -129.0119 0 167800 -129.0119 -129.0119 -0.022749266 -0.029811672 -0.011194007 -0.027242119 -129.0119 0 167900 -129.0119 -129.0119 -0.015873892 -0.011514407 -0.028408803 -0.0076984653 -129.0119 0 168000 -129.0119 -129.0119 -0.0036997009 0.011225006 -0.0041866746 -0.018137434 -129.0119 0 168100 -129.0119 -129.0119 -0.00054382021 -8.7739616e-05 -0.0011496666 -0.00039405441 -129.0119 0 168195 -129.0119 -129.0119 4.8295244e-07 2.4965238e-06 -3.665691e-07 -6.8109743e-07 -129.0119 0 Loop time of 1.88882 on 1 procs for 846 steps with 116 atoms 67.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.010907906 -129.011904968 -129.011904968 Force two-norm initial, final = 0.462301 5.13383e-08 Force max component initial, final = 0.423734 9.42112e-09 Final line search alpha, max atom move = 1 9.42112e-09 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4908 | 1.4908 | 1.4908 | 0.0 | 78.93 Neigh | 0.13404 | 0.13404 | 0.13404 | 0.0 | 7.10 Comm | 0.063619 | 0.063619 | 0.063619 | 0.0 | 3.37 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.01 Modify | 0.00095677 | 0.00095677 | 0.00095677 | 0.0 | 0.05 Other | | 0.1992 | | | 10.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48451 ave 48451 max 48451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48451 Ave neighs/atom = 417.681 Neighbor list builds = 69 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 168195 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 168195 -128.99347 -128.99347 33.748139 -21.219301 27.978562 94.485157 -128.99347 0 168200 -128.99367 -128.99367 -130.11902 -181.84957 -123.3235 -85.183978 -128.99367 0 168300 -128.99386 -128.99386 -2.5744444 -3.9679934 -2.918016 -0.83732375 -128.99386 0 168400 -128.99387 -128.99387 0.038011093 0.055350964 0.071282613 -0.012600299 -128.99387 0 168500 -128.99387 -128.99387 0.0074599932 0.009690038 -0.020702234 0.033392176 -128.99387 0 168600 -128.99387 -128.99387 -1.3661993e-05 0.00047126352 0.00011607142 -0.00062832092 -128.99387 0 168700 -128.99387 -128.99387 4.0768266e-07 1.3766501e-05 -2.7193466e-05 1.4650013e-05 -128.99387 0 168800 -128.99387 -128.99387 7.5014441e-09 2.7040407e-07 -1.2622871e-07 -1.2167103e-07 -128.99387 0 168838 -128.99387 -128.99387 1.372386e-08 5.1333202e-08 -8.7268552e-08 7.7106931e-08 -128.99387 0 Loop time of 1.10841 on 1 procs for 643 steps with 116 atoms 92.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.993471851 -128.993865136 -128.993865136 Force two-norm initial, final = 0.287784 3.56512e-10 Force max component initial, final = 0.264323 2.44156e-10 Final line search alpha, max atom move = 1 2.44156e-10 Iterations, force evaluations = 643 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86198 | 0.86198 | 0.86198 | 0.0 | 77.77 Neigh | 0.076255 | 0.076255 | 0.076255 | 0.0 | 6.88 Comm | 0.038071 | 0.038071 | 0.038071 | 0.0 | 3.43 Output | 0.00018549 | 0.00018549 | 0.00018549 | 0.0 | 0.02 Modify | 0.00073767 | 0.00073767 | 0.00073767 | 0.0 | 0.07 Other | | 0.1312 | | | 11.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48475 ave 48475 max 48475 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48475 Ave neighs/atom = 417.888 Neighbor list builds = 76 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 168838 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 168838 -128.98701 -128.98701 12.900353 -7.6237323 10.5497 35.775091 -128.98701 0 168900 -128.98707 -128.98707 -0.49079181 -0.21144033 -0.54419942 -0.71673568 -128.98707 0 169000 -128.98707 -128.98707 -0.0034732444 0.001086119 -0.042592987 0.031087135 -128.98707 0 169100 -128.98707 -128.98707 0.043632571 0.068101475 0.069388393 -0.0065921556 -128.98707 0 169200 -128.98707 -128.98707 -0.025284285 -0.13115839 0.10411073 -0.048805202 -128.98707 0 169300 -128.98707 -128.98707 0.0076441016 0.006863706 0.011503608 0.0045649905 -128.98707 0 169325 -128.98707 -128.98707 -0.00042598124 0.00090914562 -0.0015557423 -0.00063134698 -128.98707 0 Loop time of 0.851041 on 1 procs for 487 steps with 116 atoms 89.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.987012987 -128.98707049 -128.98707049 Force two-norm initial, final = 0.108721 5.36704e-06 Force max component initial, final = 0.100091 4.35279e-06 Final line search alpha, max atom move = 1 4.35279e-06 Iterations, force evaluations = 487 974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70703 | 0.70703 | 0.70703 | 0.0 | 83.08 Neigh | 0.021291 | 0.021291 | 0.021291 | 0.0 | 2.50 Comm | 0.039286 | 0.039286 | 0.039286 | 0.0 | 4.62 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.01 Modify | 0.00054789 | 0.00054789 | 0.00054789 | 0.0 | 0.06 Other | | 0.08276 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48454 ave 48454 max 48454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48454 Ave neighs/atom = 417.707 Neighbor list builds = 22 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 169325 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 169325 -128.99162 -128.99162 -6.309111 5.4976226 -3.7009331 -20.724023 -128.99162 0 169400 -128.99164 -128.99164 0.16260989 1.114688 0.095721414 -0.72257972 -128.99164 0 169500 -128.99164 -128.99164 -0.24369881 -0.19530007 -0.29295115 -0.24284522 -128.99164 0 169600 -128.99164 -128.99164 -0.0814996 0.13601788 0.094502922 -0.4750196 -128.99164 0 169700 -128.99164 -128.99164 -0.14449974 -0.063091664 -0.24299965 -0.12740791 -128.99164 0 169800 -128.99164 -128.99164 -0.022244755 0.036602954 -0.044399539 -0.058937682 -128.99164 0 169900 -128.99164 -128.99164 -0.0078965413 -0.0030509659 -0.011365982 -0.0092726757 -128.99164 0 170000 -128.99164 -128.99164 -0.035370022 -0.018645504 -0.05954906 -0.027915501 -128.99164 0 170100 -128.99164 -128.99164 -0.00087264555 -0.00060575918 -0.0019380123 -7.4165187e-05 -128.99164 0 170118 -128.99164 -128.99164 -0.00033074626 -0.00046205162 0.00024021331 -0.00077040046 -128.99164 0 Loop time of 1.30606 on 1 procs for 793 steps with 116 atoms 91.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.991615522 -128.991636887 -128.991636887 Force two-norm initial, final = 0.0623282 2.60842e-06 Force max component initial, final = 0.0579838 2.15552e-06 Final line search alpha, max atom move = 1 2.15552e-06 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0874 | 1.0874 | 1.0874 | 0.0 | 83.26 Neigh | 0.025954 | 0.025954 | 0.025954 | 0.0 | 1.99 Comm | 0.058533 | 0.058533 | 0.058533 | 0.0 | 4.48 Output | 0.00021911 | 0.00021911 | 0.00021911 | 0.0 | 0.02 Modify | 0.00095105 | 0.00095105 | 0.00095105 | 0.0 | 0.07 Other | | 0.133 | | | 10.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48486 ave 48486 max 48486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48486 Ave neighs/atom = 417.983 Neighbor list builds = 18 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 170118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 170118 -129.00724 -129.00724 -30.044115 15.255306 -24.174904 -81.212745 -129.00724 0 170200 -129.00752 -129.00752 -2.4912874 -2.1348844 -4.2614692 -1.0775086 -129.00752 0 170300 -129.00753 -129.00753 0.43234657 0.63421273 0.86887482 -0.20604782 -129.00753 0 170400 -129.00753 -129.00753 0.043217478 -0.11782221 0.035038417 0.21243622 -129.00753 0 170500 -129.00753 -129.00753 0.029954873 0.21566302 0.088672292 -0.21447069 -129.00753 0 170600 -129.00753 -129.00753 0.0060318426 0.047083628 -0.025082568 -0.0039055325 -129.00753 0 170700 -129.00753 -129.00753 0.0038797267 0.0087511508 -0.0027025191 0.0055905484 -129.00753 0 170800 -129.00753 -129.00753 3.3795986e-06 -0.00011245862 -9.3216841e-06 0.0001319191 -129.00753 0 170900 -129.00753 -129.00753 -1.4846752e-10 2.0881104e-09 8.2884964e-09 -1.0822009e-08 -129.00753 0 170965 -129.00753 -129.00753 4.2003647e-09 8.0829658e-09 1.2113123e-08 -7.5949946e-09 -129.00753 0 Loop time of 1.42302 on 1 procs for 847 steps with 116 atoms 94.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.007237728 -129.007529703 -129.007529703 Force two-norm initial, final = 0.245585 4.84855e-11 Force max component initial, final = 0.227221 3.38878e-11 Final line search alpha, max atom move = 1 3.38878e-11 Iterations, force evaluations = 847 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1538 | 1.1538 | 1.1538 | 0.0 | 81.08 Neigh | 0.076135 | 0.076135 | 0.076135 | 0.0 | 5.35 Comm | 0.050193 | 0.050193 | 0.050193 | 0.0 | 3.53 Output | 0.00021148 | 0.00021148 | 0.00021148 | 0.0 | 0.01 Modify | 0.0010266 | 0.0010266 | 0.0010266 | 0.0 | 0.07 Other | | 0.1416 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48518 ave 48518 max 48518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48518 Ave neighs/atom = 418.259 Neighbor list builds = 72 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 170965 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 170965 -129.03349 -129.03349 -46.39412 31.638252 -39.65138 -131.16923 -129.03349 0 171000 -129.03424 -129.03424 1.1675007 1.0510969 1.6550531 0.79635211 -129.03424 0 171100 -129.03429 -129.03429 0.56732917 -0.074703108 -2.316339 4.0930296 -129.03429 0 171200 -129.0343 -129.0343 -0.016497334 0.039116328 -0.07983081 -0.0087775186 -129.0343 0 171300 -129.0343 -129.0343 0.17954681 0.19754547 -0.021273134 0.36236809 -129.0343 0 171400 -129.0343 -129.0343 -8.9574953e-05 -0.00026759467 -0.00059772914 0.00059659895 -129.0343 0 171500 -129.0343 -129.0343 -2.744651e-06 6.9701017e-05 8.6595374e-05 -0.00016453034 -129.0343 0 171600 -129.0343 -129.0343 8.9053204e-06 -8.7197665e-06 1.9800188e-06 3.3455709e-05 -129.0343 0 171700 -129.0343 -129.0343 1.7514746e-07 2.493959e-07 7.3189446e-08 2.0285702e-07 -129.0343 0 171710 -129.0343 -129.0343 6.9022087e-07 5.8927054e-07 8.8134306e-07 6.0004902e-07 -129.0343 0 Loop time of 1.2661 on 1 procs for 745 steps with 116 atoms 97.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.033491794 -129.034297587 -129.034297587 Force two-norm initial, final = 0.401389 3.43484e-09 Force max component initial, final = 0.366957 2.46532e-09 Final line search alpha, max atom move = 1 2.46532e-09 Iterations, force evaluations = 745 1490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98631 | 0.98631 | 0.98631 | 0.0 | 77.90 Neigh | 0.088155 | 0.088155 | 0.088155 | 0.0 | 6.96 Comm | 0.046157 | 0.046157 | 0.046157 | 0.0 | 3.65 Output | 0.00019336 | 0.00019336 | 0.00019336 | 0.0 | 0.02 Modify | 0.00090861 | 0.00090861 | 0.00090861 | 0.0 | 0.07 Other | | 0.1444 | | | 11.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48518 ave 48518 max 48518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48518 Ave neighs/atom = 418.259 Neighbor list builds = 84 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 171710 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 171710 -129.06943 -129.06943 -65.205389 39.808704 -56.413159 -179.01171 -129.06943 0 171800 -129.07093 -129.07093 0.081352613 -3.7251702 2.867211 1.102017 -129.07093 0 171900 -129.07094 -129.07094 1.989403 0.7798108 4.1673632 1.0210351 -129.07094 0 172000 -129.07094 -129.07094 -0.026647586 0.7132031 -0.084498222 -0.70864763 -129.07094 0 172100 -129.07094 -129.07094 -0.051974423 -0.0087638482 -0.21111398 0.063954564 -129.07094 0 172200 -129.07094 -129.07094 -0.098060345 -0.074137598 -0.24684009 0.026796657 -129.07094 0 172300 -129.07094 -129.07094 -0.010095892 0.020256538 -0.087460579 0.036916364 -129.07094 0 172400 -129.07094 -129.07094 -0.031905543 0.029380381 0.038072487 -0.1631695 -129.07094 0 172500 -129.07094 -129.07094 -0.00011471924 0.00054012334 -0.00068168935 -0.00020259171 -129.07094 0 172600 -129.07094 -129.07094 -2.3736761e-05 -1.4913703e-05 -1.9417081e-05 -3.6879499e-05 -129.07094 0 172700 -129.07094 -129.07094 -4.2450769e-07 -3.6805178e-07 -5.1842062e-07 -3.8705068e-07 -129.07094 0 172800 -129.07094 -129.07094 -2.5397147e-08 -4.3757874e-08 -2.3550267e-08 -8.8833006e-09 -129.07094 0 172897 -129.07094 -129.07094 1.4641893e-08 1.1775838e-08 2.5157325e-08 6.9925166e-09 -129.07094 0 Loop time of 2.39977 on 1 procs for 1187 steps with 116 atoms 75.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.069434208 -129.070944761 -129.070944761 Force two-norm initial, final = 0.547419 8.05316e-11 Force max component initial, final = 0.500726 7.03574e-11 Final line search alpha, max atom move = 1 7.03574e-11 Iterations, force evaluations = 1187 2374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8865 | 1.8865 | 1.8865 | 0.0 | 78.61 Neigh | 0.19401 | 0.19401 | 0.19401 | 0.0 | 8.08 Comm | 0.084407 | 0.084407 | 0.084407 | 0.0 | 3.52 Output | 0.00027633 | 0.00027633 | 0.00027633 | 0.0 | 0.01 Modify | 0.001297 | 0.001297 | 0.001297 | 0.0 | 0.05 Other | | 0.2332 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48534 ave 48534 max 48534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48534 Ave neighs/atom = 418.397 Neighbor list builds = 118 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 172897 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 172897 -129.11335 -129.11335 -76.80998 53.606361 -71.527908 -212.50839 -129.11335 0 172900 -129.11352 -129.11352 23.408046 -67.499423 54.295757 83.427805 -129.11352 0 173000 -129.11552 -129.11552 -1.2751767 0.51055531 -2.4605093 -1.875576 -129.11552 0 173100 -129.11556 -129.11556 -0.20077757 -0.66115294 0.0040480919 0.054772142 -129.11556 0 173200 -129.11556 -129.11556 0.3513947 -0.17329486 0.91623588 0.31124309 -129.11556 0 173300 -129.11556 -129.11556 -0.240438 -0.16363333 -0.38052251 -0.17715816 -129.11556 0 173400 -129.11556 -129.11556 0.01045085 0.010104835 0.0078088473 0.013438868 -129.11556 0 173500 -129.11556 -129.11556 -0.00047451884 1.8197073e-05 -0.0014716833 2.9929685e-05 -129.11556 0 173600 -129.11556 -129.11556 -0.0018556805 -0.0043020609 -0.0029750397 0.0017100591 -129.11556 0 173700 -129.11556 -129.11556 2.8084323e-08 1.0263118e-07 -3.1380173e-08 1.3001965e-08 -129.11556 0 173762 -129.11556 -129.11556 1.5565416e-09 6.3439235e-10 1.16534e-09 2.8698923e-09 -129.11556 0 Loop time of 1.90127 on 1 procs for 865 steps with 116 atoms 68.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.11334955 -129.115560107 -129.115560107 Force two-norm initial, final = 0.657683 1.86666e-11 Force max component initial, final = 0.594301 8.02628e-12 Final line search alpha, max atom move = 1 8.02628e-12 Iterations, force evaluations = 865 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3962 | 1.3962 | 1.3962 | 0.0 | 73.43 Neigh | 0.27289 | 0.27289 | 0.27289 | 0.0 | 14.35 Comm | 0.082824 | 0.082824 | 0.082824 | 0.0 | 4.36 Output | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.01 Modify | 0.00093293 | 0.00093293 | 0.00093293 | 0.0 | 0.05 Other | | 0.1482 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48542 ave 48542 max 48542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48542 Ave neighs/atom = 418.466 Neighbor list builds = 132 Dangerous builds = 91 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 173762 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 173762 -129.1619 -129.1619 -85.070445 65.119039 -86.475424 -233.85495 -129.1619 0 173800 -129.16428 -129.16428 -4.8624663 0.055735409 -31.46944 16.826306 -129.16428 0 173900 -129.16455 -129.16455 -1.8446816 -0.32872351 -2.6337981 -2.5715233 -129.16455 0 174000 -129.16456 -129.16456 0.12028293 0.15839853 -0.50578054 0.7082308 -129.16456 0 174100 -129.16456 -129.16456 -0.0099964018 -0.0061604617 -0.0015705438 -0.0222582 -129.16456 0 174200 -129.16456 -129.16456 -0.00022559499 -0.0016034327 -0.00012888088 0.0010555286 -129.16456 0 174300 -129.16456 -129.16456 -3.4583162e-06 -2.9638104e-06 -5.6848774e-06 -1.7262609e-06 -129.16456 0 174335 -129.16456 -129.16456 2.4575765e-07 -2.758132e-07 4.0081061e-07 6.1227555e-07 -129.16456 0 Loop time of 0.977092 on 1 procs for 573 steps with 116 atoms 95.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.161904231 -129.164559478 -129.164559478 Force two-norm initial, final = 0.734327 2.19018e-09 Force max component initial, final = 0.653839 1.71196e-09 Final line search alpha, max atom move = 1 1.71196e-09 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72479 | 0.72479 | 0.72479 | 0.0 | 74.18 Neigh | 0.12879 | 0.12879 | 0.12879 | 0.0 | 13.18 Comm | 0.036521 | 0.036521 | 0.036521 | 0.0 | 3.74 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.01 Modify | 0.00065207 | 0.00065207 | 0.00065207 | 0.0 | 0.07 Other | | 0.08619 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48566 ave 48566 max 48566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48566 Ave neighs/atom = 418.672 Neighbor list builds = 139 Dangerous builds = 102 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 174335 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 174335 -129.20936 -129.20936 -81.035918 79.807293 -98.812685 -224.10236 -129.20936 0 174400 -129.21177 -129.21177 12.041396 21.883078 0.29492664 13.946184 -129.21177 0 174500 -129.21184 -129.21184 1.2415937 0.60634289 1.7883451 1.330093 -129.21184 0 174600 -129.21184 -129.21184 0.0094003888 -0.16591276 -0.030769841 0.22488377 -129.21184 0 174700 -129.21184 -129.21184 -0.13616017 -0.52044421 -0.68235335 0.79431705 -129.21184 0 174800 -129.21184 -129.21184 -0.0063101214 -0.012500464 0.0075071106 -0.013937011 -129.21184 0 174900 -129.21184 -129.21184 -3.1605761e-05 -0.0052512987 0.00029309641 0.004863385 -129.21184 0 175000 -129.21184 -129.21184 1.4663192e-06 -1.9847986e-05 -2.5053779e-06 2.6752321e-05 -129.21184 0 175100 -129.21184 -129.21184 2.7609339e-08 3.6121852e-07 -3.8595044e-07 1.0755994e-07 -129.21184 0 175116 -129.21184 -129.21184 -1.8618446e-09 -2.8599459e-09 -8.2957337e-10 -1.8960143e-09 -129.21184 0 Loop time of 1.34867 on 1 procs for 781 steps with 116 atoms 86.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.209357464 -129.211839266 -129.211839266 Force two-norm initial, final = 0.73293 3.19575e-11 Force max component initial, final = 0.626408 7.99061e-12 Final line search alpha, max atom move = 1 7.99061e-12 Iterations, force evaluations = 781 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0214 | 1.0214 | 1.0214 | 0.0 | 75.73 Neigh | 0.12228 | 0.12228 | 0.12228 | 0.0 | 9.07 Comm | 0.060205 | 0.060205 | 0.060205 | 0.0 | 4.46 Output | 0.00020504 | 0.00020504 | 0.00020504 | 0.0 | 0.02 Modify | 0.00084281 | 0.00084281 | 0.00084281 | 0.0 | 0.06 Other | | 0.1438 | | | 10.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48606 ave 48606 max 48606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48606 Ave neighs/atom = 419.017 Neighbor list builds = 96 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 175116 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 175116 -129.24663 -129.24663 -61.328588 93.342912 -106.89602 -170.43266 -129.24663 0 175200 -129.24808 -129.24808 0.27176677 0.15549627 -0.63349801 1.293302 -129.24808 0 175300 -129.24813 -129.24813 0.2427136 0.70024305 -0.62018902 0.64808677 -129.24813 0 175400 -129.24813 -129.24813 0.030309646 -0.03876827 0.23175303 -0.10205582 -129.24813 0 175500 -129.24813 -129.24813 -0.003573817 0.0011604117 -0.003050292 -0.0088315705 -129.24813 0 175600 -129.24813 -129.24813 -0.0003195046 -0.00020803958 -0.00047534917 -0.00027512506 -129.24813 0 175640 -129.24813 -129.24813 -2.7453292e-06 -4.355119e-07 -3.4616089e-06 -4.3388668e-06 -129.24813 0 Loop time of 0.842552 on 1 procs for 524 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.246626602 -129.248132799 -129.248132799 Force two-norm initial, final = 0.628862 1.74012e-07 Force max component initial, final = 0.476276 4.35674e-08 Final line search alpha, max atom move = 1 4.35674e-08 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61783 | 0.61783 | 0.61783 | 0.0 | 73.33 Neigh | 0.11307 | 0.11307 | 0.11307 | 0.0 | 13.42 Comm | 0.033167 | 0.033167 | 0.033167 | 0.0 | 3.94 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.01 Modify | 0.00056529 | 0.00056529 | 0.00056529 | 0.0 | 0.07 Other | | 0.0778 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48614 ave 48614 max 48614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48614 Ave neighs/atom = 419.086 Neighbor list builds = 118 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 175640 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 175640 -129.26173 -129.26173 -22.752999 106.34763 -106.8892 -67.717434 -129.26173 0 175700 -129.26201 -129.26201 -4.3077614 -2.5263673 -1.3411024 -9.0558145 -129.26201 0 175800 -129.26202 -129.26202 1.1902579 1.1654688 0.77499649 1.6303084 -129.26202 0 175900 -129.26202 -129.26202 -0.025698539 -0.023292747 -0.031487285 -0.022315584 -129.26202 0 176000 -129.26202 -129.26202 -0.002279224 0.046060049 -0.049460257 -0.0034374642 -129.26202 0 176100 -129.26202 -129.26202 1.5363258e-05 -1.4604401e-05 -7.4783542e-05 0.00013547772 -129.26202 0 176200 -129.26202 -129.26202 9.5024985e-08 -2.1195627e-07 4.4081428e-07 5.6216941e-08 -129.26202 0 176300 -129.26202 -129.26202 -2.4411405e-07 -2.6981401e-07 -2.4982555e-07 -2.127026e-07 -129.26202 0 176369 -129.26202 -129.26202 3.4656443e-10 -9.1671026e-10 3.6653748e-09 -1.7089712e-09 -129.26202 0 Loop time of 1.1722 on 1 procs for 729 steps with 116 atoms 96.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.261729559 -129.262024604 -129.262024604 Force two-norm initial, final = 0.463785 1.21743e-11 Force max component initial, final = 0.29865 1.02426e-11 Final line search alpha, max atom move = 1 1.02426e-11 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.893 | 0.893 | 0.893 | 0.0 | 76.18 Neigh | 0.12011 | 0.12011 | 0.12011 | 0.0 | 10.25 Comm | 0.045877 | 0.045877 | 0.045877 | 0.0 | 3.91 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.01 Modify | 0.00084448 | 0.00084448 | 0.00084448 | 0.0 | 0.07 Other | | 0.1122 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48595 ave 48595 max 48595 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48595 Ave neighs/atom = 418.922 Neighbor list builds = 120 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 176369 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 176369 -129.24329 -129.24329 33.567277 111.07688 -98.064102 87.689055 -129.24329 0 176400 -129.24367 -129.24367 2.0620378 5.9625158 -1.730585 1.9541826 -129.24367 0 176500 -129.2437 -129.2437 -0.91155318 -0.73120562 -0.44766717 -1.5557867 -129.2437 0 176600 -129.2437 -129.2437 -0.31548497 0.026708942 -0.70897062 -0.26419322 -129.2437 0 176700 -129.2437 -129.2437 -0.52546004 -0.39133456 -0.41547354 -0.76957204 -129.2437 0 176800 -129.2437 -129.2437 -0.040024003 -0.053873069 -0.06320939 -0.0029895485 -129.2437 0 176900 -129.2437 -129.2437 0.00055055556 0.0021344357 0.0020289614 -0.0025117303 -129.2437 0 177000 -129.2437 -129.2437 7.4378212e-05 3.7887112e-05 9.783983e-05 8.7407694e-05 -129.2437 0 177100 -129.2437 -129.2437 -1.0580928e-06 -6.6725447e-06 -5.4450978e-06 8.9433641e-06 -129.2437 0 177200 -129.2437 -129.2437 -1.7038736e-08 -1.7161036e-08 -1.4658434e-08 -1.9296739e-08 -129.2437 0 177210 -129.2437 -129.2437 6.2948245e-09 -2.7094682e-09 1.2029927e-08 9.5640145e-09 -129.2437 0 Loop time of 1.23543 on 1 procs for 841 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.243288637 -129.243704839 -129.243704839 Force two-norm initial, final = 0.484183 4.59357e-11 Force max component initial, final = 0.31033 3.36198e-11 Final line search alpha, max atom move = 1 3.36198e-11 Iterations, force evaluations = 841 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99873 | 0.99873 | 0.99873 | 0.0 | 80.84 Neigh | 0.063666 | 0.063666 | 0.063666 | 0.0 | 5.15 Comm | 0.045423 | 0.045423 | 0.045423 | 0.0 | 3.68 Output | 0.00021052 | 0.00021052 | 0.00021052 | 0.0 | 0.02 Modify | 0.00091696 | 0.00091696 | 0.00091696 | 0.0 | 0.07 Other | | 0.1265 | | | 10.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48563 ave 48563 max 48563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48563 Ave neighs/atom = 418.647 Neighbor list builds = 66 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 177210 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 177210 -129.18711 -129.18711 101.07026 106.3979 -79.367029 276.17991 -129.18711 0 177300 -129.19043 -129.19043 -3.4932043 -5.2759042 0.15816977 -5.3618785 -129.19043 0 177400 -129.19046 -129.19046 0.20373941 0.016739769 0.40137524 0.19310323 -129.19046 0 177500 -129.19046 -129.19046 0.12649798 0.13196359 0.072973237 0.17455712 -129.19046 0 177600 -129.19046 -129.19046 -0.0078311946 -0.026795352 -0.0023030957 0.0056048644 -129.19046 0 177690 -129.19046 -129.19046 0.00369618 0.0056492077 0.0029065601 0.0025327723 -129.19046 0 Loop time of 0.744416 on 1 procs for 480 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.1871134 -129.190462193 -129.190462193 Force two-norm initial, final = 0.873164 1.94933e-05 Force max component initial, final = 0.77167 1.57873e-05 Final line search alpha, max atom move = 1 1.57873e-05 Iterations, force evaluations = 480 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5459 | 0.5459 | 0.5459 | 0.0 | 73.33 Neigh | 0.10067 | 0.10067 | 0.10067 | 0.0 | 13.52 Comm | 0.029278 | 0.029278 | 0.029278 | 0.0 | 3.93 Output | 9.4414e-05 | 9.4414e-05 | 9.4414e-05 | 0.0 | 0.01 Modify | 0.00053048 | 0.00053048 | 0.00053048 | 0.0 | 0.07 Other | | 0.06794 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48563 ave 48563 max 48563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48563 Ave neighs/atom = 418.647 Neighbor list builds = 106 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 177690 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 177690 -129.10059 -129.10059 158.4131 89.126748 -56.669986 442.78252 -129.10059 0 177700 -129.10655 -129.10655 -162.62645 -331.81675 -142.56638 -13.49622 -129.10655 0 177800 -129.10863 -129.10863 2.8849362 -8.1750621 6.3733131 10.456557 -129.10863 0 177900 -129.10876 -129.10876 0.43051949 1.479716 -0.87311736 0.68495987 -129.10876 0 178000 -129.10876 -129.10876 -0.21487656 0.50575406 -0.062174872 -1.0882089 -129.10876 0 178100 -129.10876 -129.10876 -0.038825491 0.10931158 -0.22329788 -0.0024901785 -129.10876 0 178200 -129.10876 -129.10876 0.034215316 0.048928942 0.053042387 0.00067461795 -129.10876 0 178300 -129.10876 -129.10876 -0.00084787762 -0.0045671848 -0.0005894212 0.0026129731 -129.10876 0 178307 -129.10876 -129.10876 0.0028327564 0.0053313402 0.0093836353 -0.0062167063 -129.10876 0 Loop time of 1.00994 on 1 procs for 617 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.100590037 -129.108757754 -129.108757754 Force two-norm initial, final = 1.3018 3.50258e-05 Force max component initial, final = 1.23751 2.62392e-05 Final line search alpha, max atom move = 1 2.62392e-05 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74065 | 0.74065 | 0.74065 | 0.0 | 73.34 Neigh | 0.13495 | 0.13495 | 0.13495 | 0.0 | 13.36 Comm | 0.039852 | 0.039852 | 0.039852 | 0.0 | 3.95 Output | 0.00022197 | 0.00022197 | 0.00022197 | 0.0 | 0.02 Modify | 0.00065041 | 0.00065041 | 0.00065041 | 0.0 | 0.06 Other | | 0.09361 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48571 ave 48571 max 48571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48571 Ave neighs/atom = 418.716 Neighbor list builds = 132 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 178307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 178307 -128.99802 -128.99802 198.41273 64.756101 -35.205954 565.68805 -128.99802 0 178400 -129.01032 -129.01032 -5.8953554 -8.4636027 -6.6888396 -2.5336238 -129.01032 0 178500 -129.01046 -129.01046 -7.4866296 -6.0336392 -9.365785 -7.0604647 -129.01046 0 178600 -129.01047 -129.01047 -0.081181844 1.0852833 -1.8403109 0.51148202 -129.01047 0 178700 -129.01047 -129.01047 0.073119064 -0.051679058 0.28214608 -0.011109833 -129.01047 0 178800 -129.01047 -129.01047 0.055007777 0.0304356 0.1167997 0.017788035 -129.01047 0 178900 -129.01047 -129.01047 -0.005418049 0.0055482741 -0.022108907 0.00030648603 -129.01047 0 179000 -129.01047 -129.01047 -0.006860736 -0.01732374 0.0056544881 -0.0089129559 -129.01047 0 179100 -129.01047 -129.01047 0.0020975689 0.0018329503 0.0021452551 0.0023145013 -129.01047 0 179200 -129.01047 -129.01047 2.1421835e-06 5.3442665e-06 -1.148203e-06 2.230487e-06 -129.01047 0 179214 -129.01047 -129.01047 5.4047838e-06 7.4779087e-06 9.901527e-06 -1.1650842e-06 -129.01047 0 Loop time of 1.82563 on 1 procs for 907 steps with 116 atoms 78.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.998019926 -129.010472436 -129.010472436 Force two-norm initial, final = 1.63193 4.73248e-08 Force max component initial, final = 1.58168 2.77003e-08 Final line search alpha, max atom move = 1 2.77003e-08 Iterations, force evaluations = 907 1814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.37 | 1.37 | 1.37 | 0.0 | 75.04 Neigh | 0.19118 | 0.19118 | 0.19118 | 0.0 | 10.47 Comm | 0.057224 | 0.057224 | 0.057224 | 0.0 | 3.13 Output | 0.00021505 | 0.00021505 | 0.00021505 | 0.0 | 0.01 Modify | 0.0011039 | 0.0011039 | 0.0011039 | 0.0 | 0.06 Other | | 0.2059 | | | 11.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48491 ave 48491 max 48491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48491 Ave neighs/atom = 418.026 Neighbor list builds = 205 Dangerous builds = 147 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 179214 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 179214 -128.89285 -128.89285 209.93655 35.529845 -19.592325 613.87213 -128.89285 0 179300 -128.90692 -128.90692 -6.8517999 -11.120206 2.5316279 -11.966822 -128.90692 0 179400 -128.90713 -128.90713 2.1604239 4.513069 -2.4452531 4.4134558 -128.90713 0 179500 -128.90714 -128.90714 -0.44518897 -0.59742998 -0.024905015 -0.71323192 -128.90714 0 179600 -128.90715 -128.90715 0.1697995 -0.27683541 1.2364806 -0.45024668 -128.90715 0 179700 -128.90715 -128.90715 -0.15184344 -0.20977176 -0.084749283 -0.16100927 -128.90715 0 179800 -128.90715 -128.90715 -0.15210722 -0.17903605 -0.087869737 -0.18941586 -128.90715 0 179900 -128.90715 -128.90715 -0.012782511 -0.056124806 0.076363889 -0.058586616 -128.90715 0 180000 -128.90715 -128.90715 0.0077647286 0.0030763907 0.0094494281 0.010768367 -128.90715 0 180100 -128.90715 -128.90715 0.00066470282 0.00011261133 0.00096700405 0.00091449308 -128.90715 0 180200 -128.90715 -128.90715 1.2553541e-05 3.1713595e-05 2.4634479e-06 3.4835811e-06 -128.90715 0 180300 -128.90715 -128.90715 1.3711731e-07 1.4822674e-07 1.2698743e-07 1.3613776e-07 -128.90715 0 180346 -128.90715 -128.90715 6.401125e-09 1.3560651e-08 2.1325165e-07 -2.0760892e-07 -128.90715 0 Loop time of 2.49044 on 1 procs for 1132 steps with 116 atoms 73.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.892850794 -128.907146904 -128.907146904 Force two-norm initial, final = 1.76075 8.34861e-10 Force max component initial, final = 1.71733 5.96915e-10 Final line search alpha, max atom move = 1 5.96915e-10 Iterations, force evaluations = 1132 2264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8275 | 1.8275 | 1.8275 | 0.0 | 73.38 Neigh | 0.31422 | 0.31422 | 0.31422 | 0.0 | 12.62 Comm | 0.085189 | 0.085189 | 0.085189 | 0.0 | 3.42 Output | 0.00028896 | 0.00028896 | 0.00028896 | 0.0 | 0.01 Modify | 0.0012655 | 0.0012655 | 0.0012655 | 0.0 | 0.05 Other | | 0.262 | | | 10.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48491 ave 48491 max 48491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48491 Ave neighs/atom = 418.026 Neighbor list builds = 200 Dangerous builds = 132 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 180346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 180346 -128.79319 -128.79319 203.99496 8.7382909 -8.8458128 612.0924 -128.79319 0 180400 -128.80662 -128.80662 -17.130023 16.846539 -12.256711 -55.979897 -128.80662 0 180500 -128.80709 -128.80709 -0.93352451 -0.93314797 -0.83158244 -1.0358431 -128.80709 0 180600 -128.80713 -128.80713 -0.66460359 -0.66684176 -1.3904072 0.063438181 -128.80713 0 180700 -128.80714 -128.80714 -0.8287408 -1.565589 -1.4350253 0.51439187 -128.80714 0 180800 -128.80714 -128.80714 -0.034050249 0.009121998 -0.0052064855 -0.10606626 -128.80714 0 180900 -128.80714 -128.80714 -0.14810487 -0.27274704 -0.064579899 -0.10698767 -128.80714 0 181000 -128.80714 -128.80714 -0.026969798 -0.0046307988 -0.044304132 -0.031974465 -128.80714 0 181100 -128.80714 -128.80714 0.019438172 0.0098366672 0.022421985 0.026055864 -128.80714 0 181200 -128.80714 -128.80714 0.0035370999 0.0065905101 0.0064434009 -0.0024226114 -128.80714 0 181300 -128.80714 -128.80714 0.0024093142 0.010270596 -0.0010974908 -0.0019451631 -128.80714 0 181400 -128.80714 -128.80714 0.013813631 0.032822553 0.038373485 -0.029755145 -128.80714 0 181500 -128.80714 -128.80714 -0.00066284745 -0.0004524825 -0.00084423783 -0.00069182203 -128.80714 0 181600 -128.80714 -128.80714 1.455727e-06 1.6671257e-06 1.1004957e-06 1.5995597e-06 -128.80714 0 181700 -128.80714 -128.80714 -6.5172654e-10 5.1303158e-11 2.5323683e-09 -4.5388511e-09 -128.80714 0 181800 -128.80714 -128.80714 1.9171002e-09 -3.3629093e-09 8.1176213e-09 9.9658851e-10 -128.80714 0 181828 -128.80714 -128.80714 -1.1761422e-09 -5.5767355e-10 -1.2686468e-09 -1.7021063e-09 -128.80714 0 Loop time of 2.47865 on 1 procs for 1482 steps with 116 atoms 96.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.79319279 -128.807137658 -128.807137658 Force two-norm initial, final = 1.75228 6.60017e-12 Force max component initial, final = 1.71337 4.76423e-12 Final line search alpha, max atom move = 1 4.76423e-12 Iterations, force evaluations = 1482 2964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9123 | 1.9123 | 1.9123 | 0.0 | 77.15 Neigh | 0.20463 | 0.20463 | 0.20463 | 0.0 | 8.26 Comm | 0.090498 | 0.090498 | 0.090498 | 0.0 | 3.65 Output | 0.00042534 | 0.00042534 | 0.00042534 | 0.0 | 0.02 Modify | 0.0016642 | 0.0016642 | 0.0016642 | 0.0 | 0.07 Other | | 0.2691 | | | 10.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48459 ave 48459 max 48459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48459 Ave neighs/atom = 417.75 Neighbor list builds = 190 Dangerous builds = 127 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 181828 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 181828 -128.70306 -128.70306 190.5561 -4.8185678 -2.418557 578.90541 -128.70306 0 181900 -128.71509 -128.71509 -5.0212724 -4.2085626 -12.310129 1.454874 -128.71509 0 182000 -128.7153 -128.7153 0.58443194 -5.5759365 -0.98547779 8.3147101 -128.7153 0 182100 -128.71531 -128.71531 -0.77855691 -1.0173336 -1.1941582 -0.12417901 -128.71531 0 182200 -128.71531 -128.71531 -0.068210899 0.55386535 0.35373064 -1.1122287 -128.71531 0 182300 -128.71531 -128.71531 0.0058858721 -0.0070334026 0.033870712 -0.0091796935 -128.71531 0 182400 -128.71531 -128.71531 0.0011469032 0.0012427733 0.0013926867 0.00080524947 -128.71531 0 182500 -128.71531 -128.71531 0.00023090457 0.00016963195 5.5984472e-05 0.00046709728 -128.71531 0 182600 -128.71531 -128.71531 9.6694945e-07 -6.0108048e-06 -5.4401476e-06 1.4351801e-05 -128.71531 0 182700 -128.71531 -128.71531 -5.1416946e-09 -2.2462262e-08 -9.9155572e-09 1.6952735e-08 -128.71531 0 182727 -128.71531 -128.71531 3.4485534e-09 1.1141557e-09 1.2880154e-08 -3.6486492e-09 -128.71531 0 Loop time of 1.50408 on 1 procs for 899 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.703057924 -128.715313527 -128.715313527 Force two-norm initial, final = 1.65663 3.84731e-11 Force max component initial, final = 1.62145 3.60948e-11 Final line search alpha, max atom move = 1 3.60948e-11 Iterations, force evaluations = 899 1798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1429 | 1.1429 | 1.1429 | 0.0 | 75.98 Neigh | 0.1353 | 0.1353 | 0.1353 | 0.0 | 9.00 Comm | 0.056819 | 0.056819 | 0.056819 | 0.0 | 3.78 Output | 0.00021291 | 0.00021291 | 0.00021291 | 0.0 | 0.01 Modify | 0.00098157 | 0.00098157 | 0.00098157 | 0.0 | 0.07 Other | | 0.1679 | | | 11.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48419 ave 48419 max 48419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48419 Ave neighs/atom = 417.405 Neighbor list builds = 132 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 182727 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 182727 -128.62386 -128.62386 170.02765 -15.717963 0.38058108 525.42033 -128.62386 0 182800 -128.6335 -128.6335 -9.1622444 -35.573541 -4.8392207 12.926029 -128.6335 0 182900 -128.63389 -128.63389 0.34728826 0.17726157 0.22197772 0.64262549 -128.63389 0 183000 -128.6339 -128.6339 0.37730723 0.55076435 -0.2613685 0.84252585 -128.6339 0 183100 -128.6339 -128.6339 -0.28330349 0.52481964 -0.60893059 -0.76579954 -128.6339 0 183200 -128.6339 -128.6339 0.0075722112 0.014284669 0.00083836031 0.0075936041 -128.6339 0 183300 -128.6339 -128.6339 0.0049480884 0.025333025 -0.0046029949 -0.0058857654 -128.6339 0 183400 -128.6339 -128.6339 0.0010628242 -0.0012372403 -0.00012360058 0.0045493134 -128.6339 0 183500 -128.6339 -128.6339 0.0001587831 -0.0018841331 -0.0022444222 0.0046049046 -128.6339 0 183600 -128.6339 -128.6339 1.1495641e-06 -2.6578885e-05 3.1108354e-05 -1.0807772e-06 -128.6339 0 183700 -128.6339 -128.6339 -2.9756571e-09 -7.521543e-09 8.3518205e-09 -9.7572489e-09 -128.6339 0 183704 -128.6339 -128.6339 3.1681499e-09 -7.1323678e-09 -2.9921463e-09 1.9628964e-08 -128.6339 0 Loop time of 2.67153 on 1 procs for 977 steps with 116 atoms 58.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.623864777 -128.633904909 -128.633904909 Force two-norm initial, final = 1.50384 7.09914e-11 Force max component initial, final = 1.47251 5.50097e-11 Final line search alpha, max atom move = 1 5.50097e-11 Iterations, force evaluations = 977 1954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9495 | 1.9495 | 1.9495 | 0.0 | 72.97 Neigh | 0.31861 | 0.31861 | 0.31861 | 0.0 | 11.93 Comm | 0.11612 | 0.11612 | 0.11612 | 0.0 | 4.35 Output | 0.00025105 | 0.00025105 | 0.00025105 | 0.0 | 0.01 Modify | 0.0010829 | 0.0010829 | 0.0010829 | 0.0 | 0.04 Other | | 0.286 | | | 10.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48375 ave 48375 max 48375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48375 Ave neighs/atom = 417.026 Neighbor list builds = 162 Dangerous builds = 108 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 183704 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 183704 -128.55611 -128.55611 147.48709 -19.889359 2.7528529 459.59777 -128.55611 0 183800 -128.56373 -128.56373 2.6339943 5.3433131 4.0666295 -1.5079597 -128.56373 0 183900 -128.56381 -128.56381 -1.662564 -0.4477446 -2.5918908 -1.9480564 -128.56381 0 184000 -128.56381 -128.56381 0.043940001 -0.15937291 0.35239283 -0.061199916 -128.56381 0 184100 -128.56381 -128.56381 0.049925217 0.052243701 -0.08271494 0.18024689 -128.56381 0 184200 -128.56381 -128.56381 -0.015506566 -0.018077047 -0.036666298 0.0082236476 -128.56381 0 184300 -128.56381 -128.56381 -0.042133273 -0.04849175 -0.02826909 -0.04963898 -128.56381 0 184400 -128.56381 -128.56381 -0.00038193902 -0.00076428415 0.0087841451 -0.009165678 -128.56381 0 184500 -128.56381 -128.56381 -7.5439023e-06 7.2599939e-06 -1.9139244e-05 -1.0752456e-05 -128.56381 0 184600 -128.56381 -128.56381 -1.6475011e-09 -1.2445463e-08 -8.4103506e-09 1.5913311e-08 -128.56381 0 184643 -128.56381 -128.56381 1.0444448e-09 3.2666813e-09 1.7047339e-09 -1.8380809e-09 -128.56381 0 Loop time of 1.84508 on 1 procs for 939 steps with 116 atoms 86.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.556108241 -128.563808136 -128.563808136 Force two-norm initial, final = 1.31611 1.58144e-11 Force max component initial, final = 1.28875 9.16509e-12 Final line search alpha, max atom move = 1 9.16509e-12 Iterations, force evaluations = 939 1878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3822 | 1.3822 | 1.3822 | 0.0 | 74.91 Neigh | 0.20907 | 0.20907 | 0.20907 | 0.0 | 11.33 Comm | 0.061153 | 0.061153 | 0.061153 | 0.0 | 3.31 Output | 0.00024819 | 0.00024819 | 0.00024819 | 0.0 | 0.01 Modify | 0.0011289 | 0.0011289 | 0.0011289 | 0.0 | 0.06 Other | | 0.1913 | | | 10.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48351 ave 48351 max 48351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48351 Ave neighs/atom = 416.819 Neighbor list builds = 151 Dangerous builds = 98 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 184643 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 184643 -128.49926 -128.49926 121.47565 -25.444234 1.7774653 388.09371 -128.49926 0 184700 -128.50454 -128.50454 -4.6334256 -22.659005 -9.7433699 18.502098 -128.50454 0 184800 -128.50483 -128.50483 0.78001983 -1.7774575 2.1976495 1.9198676 -128.50483 0 184900 -128.50483 -128.50483 0.03696306 1.1628638 -0.46160431 -0.5903703 -128.50483 0 185000 -128.50483 -128.50483 -0.010228601 0.028561428 -0.025723921 -0.033523311 -128.50483 0 185100 -128.50483 -128.50483 -0.016761525 -0.025690609 -0.018566445 -0.0060275207 -128.50483 0 185200 -128.50483 -128.50483 -0.0085937193 0.0028133436 -0.021893723 -0.0067007789 -128.50483 0 185300 -128.50483 -128.50483 -0.036136514 -0.018942196 -0.046969097 -0.04249825 -128.50483 0 185400 -128.50483 -128.50483 -0.026474849 -0.030124522 -0.022952762 -0.026347263 -128.50483 0 185500 -128.50483 -128.50483 -0.01485255 0.0060026209 -0.026282699 -0.024277572 -128.50483 0 185600 -128.50483 -128.50483 -0.0017607182 0.00054914943 -0.0029923881 -0.0028389158 -128.50483 0 185700 -128.50483 -128.50483 0.011231871 0.011745225 0.011102524 0.010847864 -128.50483 0 185800 -128.50483 -128.50483 -5.7422737e-06 -3.8697135e-06 -9.1157282e-06 -4.2413794e-06 -128.50483 0 185847 -128.50483 -128.50483 1.4962843e-05 1.7876444e-05 1.4077104e-05 1.2934981e-05 -128.50483 0 Loop time of 2.0387 on 1 procs for 1204 steps with 116 atoms 94.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.499255426 -128.504833149 -128.504833149 Force two-norm initial, final = 1.11286 7.38155e-08 Force max component initial, final = 1.08878 5.01754e-08 Final line search alpha, max atom move = 1 5.01754e-08 Iterations, force evaluations = 1204 2408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6127 | 1.6127 | 1.6127 | 0.0 | 79.11 Neigh | 0.13381 | 0.13381 | 0.13381 | 0.0 | 6.56 Comm | 0.072118 | 0.072118 | 0.072118 | 0.0 | 3.54 Output | 0.00031495 | 0.00031495 | 0.00031495 | 0.0 | 0.02 Modify | 0.0013902 | 0.0013902 | 0.0013902 | 0.0 | 0.07 Other | | 0.2183 | | | 10.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48287 ave 48287 max 48287 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48287 Ave neighs/atom = 416.267 Neighbor list builds = 114 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 185847 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 185847 -128.45281 -128.45281 99.138152 -24.115097 2.2637143 319.26584 -128.45281 0 185900 -128.45643 -128.45643 -11.97953 -28.289576 -27.721572 20.072557 -128.45643 0 186000 -128.45662 -128.45662 0.0031197468 0.31118599 -0.32895338 0.027126639 -128.45662 0 186100 -128.45662 -128.45662 1.6407233 1.6840903 0.8655171 2.3725626 -128.45662 0 186200 -128.45662 -128.45662 -1.7365944e-05 -0.00026920643 0.0019716827 -0.0017545741 -128.45662 0 186300 -128.45662 -128.45662 1.4434298e-05 -3.1391583e-06 -9.9220469e-06 5.6364098e-05 -128.45662 0 186375 -128.45662 -128.45662 -8.7574289e-08 -9.6462164e-08 -6.1190366e-08 -1.0507034e-07 -128.45662 0 Loop time of 0.917441 on 1 procs for 528 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.45280865 -128.456623244 -128.456623244 Force two-norm initial, final = 0.916163 5.2079e-10 Force max component initial, final = 0.896068 2.94896e-10 Final line search alpha, max atom move = 1 2.94896e-10 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69725 | 0.69725 | 0.69725 | 0.0 | 76.00 Neigh | 0.088847 | 0.088847 | 0.088847 | 0.0 | 9.68 Comm | 0.035481 | 0.035481 | 0.035481 | 0.0 | 3.87 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.01 Modify | 0.0006485 | 0.0006485 | 0.0006485 | 0.0 | 0.07 Other | | 0.09509 | | | 10.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48175 ave 48175 max 48175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48175 Ave neighs/atom = 415.302 Neighbor list builds = 92 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 186375 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 186375 -128.41621 -128.41621 77.8916 -21.455084 2.6708479 252.45903 -128.41621 0 186400 -128.41833 -128.41833 -3.8216316 4.2825952 -13.642255 -2.1052347 -128.41833 0 186500 -128.41861 -128.41861 0.69781589 -0.16505608 0.63082779 1.627676 -128.41861 0 186600 -128.41862 -128.41862 -2.2284162 0.45390272 -3.8710537 -3.2680976 -128.41862 0 186700 -128.41862 -128.41862 0.39460859 0.44011626 0.12699108 0.61671843 -128.41862 0 186762 -128.41862 -128.41862 0.00045190147 -0.00012052517 0.0019779195 -0.00050168993 -128.41862 0 Loop time of 0.805561 on 1 procs for 387 steps with 116 atoms 79.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.416211246 -128.41862444 -128.41862444 Force two-norm initial, final = 0.724997 6.58781e-06 Force max component initial, final = 0.708817 5.55474e-06 Final line search alpha, max atom move = 1 5.55474e-06 Iterations, force evaluations = 387 774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58232 | 0.58232 | 0.58232 | 0.0 | 72.29 Neigh | 0.089944 | 0.089944 | 0.089944 | 0.0 | 11.17 Comm | 0.041528 | 0.041528 | 0.041528 | 0.0 | 5.16 Output | 9.3222e-05 | 9.3222e-05 | 9.3222e-05 | 0.0 | 0.01 Modify | 0.0004313 | 0.0004313 | 0.0004313 | 0.0 | 0.05 Other | | 0.09125 | | | 11.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48183 ave 48183 max 48183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48183 Ave neighs/atom = 415.371 Neighbor list builds = 93 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 186762 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 186762 -128.38902 -128.38902 57.350034 -16.423188 2.1818774 186.29141 -128.38902 0 186800 -128.39027 -128.39027 -1.3503337 -1.4185835 -0.82674065 -1.805677 -128.39027 0 186900 -128.39037 -128.39037 0.18552598 0.10540788 0.039691753 0.4114783 -128.39037 0 187000 -128.39037 -128.39037 0.033313243 0.033878347 0.0254837 0.040577682 -128.39037 0 187100 -128.39037 -128.39037 0.11575612 0.040629166 0.18738709 0.1192521 -128.39037 0 187200 -128.39037 -128.39037 -0.012013585 0.010203082 -0.017918316 -0.028325521 -128.39037 0 187300 -128.39037 -128.39037 -0.00011964535 0.00094418799 -0.00028493423 -0.0010181898 -128.39037 0 187400 -128.39037 -128.39037 0.00079345225 0.0028941267 0.00043799154 -0.00095176145 -128.39037 0 187500 -128.39037 -128.39037 3.097772e-05 3.1036619e-05 3.3933575e-05 2.7962965e-05 -128.39037 0 187600 -128.39037 -128.39037 7.498369e-10 1.0807951e-08 -1.1010305e-08 2.451865e-09 -128.39037 0 187660 -128.39037 -128.39037 -3.6131808e-09 6.2821894e-09 -4.9969347e-09 -1.2124797e-08 -128.39037 0 Loop time of 1.44712 on 1 procs for 898 steps with 116 atoms 97.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.389023703 -128.390373118 -128.390373118 Force two-norm initial, final = 0.535272 4.11091e-11 Force max component initial, final = 0.523192 3.40522e-11 Final line search alpha, max atom move = 1 3.40522e-11 Iterations, force evaluations = 898 1796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1659 | 1.1659 | 1.1659 | 0.0 | 80.56 Neigh | 0.077266 | 0.077266 | 0.077266 | 0.0 | 5.34 Comm | 0.052874 | 0.052874 | 0.052874 | 0.0 | 3.65 Output | 0.00025105 | 0.00025105 | 0.00025105 | 0.0 | 0.02 Modify | 0.0010967 | 0.0010967 | 0.0010967 | 0.0 | 0.08 Other | | 0.1498 | | | 10.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48183 ave 48183 max 48183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48183 Ave neighs/atom = 415.371 Neighbor list builds = 76 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 187660 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 187660 -128.37086 -128.37086 37.447422 -12.875581 0.62609209 124.59176 -128.37086 0 187700 -128.37144 -128.37144 -3.3071231 -6.1022522 0.11114145 -3.9302586 -128.37144 0 187800 -128.37147 -128.37147 0.21645592 0.22379824 0.21186751 0.21370201 -128.37147 0 187900 -128.37147 -128.37147 -0.0062091454 0.023241075 -0.019139148 -0.022729363 -128.37147 0 188000 -128.37147 -128.37147 -0.028866825 -0.032421616 -0.022036309 -0.032142548 -128.37147 0 188100 -128.37147 -128.37147 0.0012724615 -0.0021912556 0.00082644642 0.0051821938 -128.37147 0 188200 -128.37147 -128.37147 -5.9298488e-05 0.00021171475 -0.00013541216 -0.00025419805 -128.37147 0 188300 -128.37147 -128.37147 -3.554047e-06 1.5351759e-05 -2.3787968e-06 -2.3635103e-05 -128.37147 0 188341 -128.37147 -128.37147 4.612004e-07 1.7423271e-06 -7.5170323e-07 3.9297736e-07 -128.37147 0 Loop time of 1.14691 on 1 procs for 681 steps with 116 atoms 97.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.370862472 -128.371469634 -128.371469634 Force two-norm initial, final = 0.358416 5.46194e-09 Force max component initial, final = 0.349988 4.89512e-09 Final line search alpha, max atom move = 1 4.89512e-09 Iterations, force evaluations = 681 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89482 | 0.89482 | 0.89482 | 0.0 | 78.02 Neigh | 0.093044 | 0.093044 | 0.093044 | 0.0 | 8.11 Comm | 0.042472 | 0.042472 | 0.042472 | 0.0 | 3.70 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.02 Modify | 0.00076866 | 0.00076866 | 0.00076866 | 0.0 | 0.07 Other | | 0.1156 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48215 ave 48215 max 48215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48215 Ave neighs/atom = 415.647 Neighbor list builds = 80 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 188341 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 188341 -128.36144 -128.36144 19.547324 -4.7313916 -0.25272721 63.626091 -128.36144 0 188400 -128.3616 -128.3616 5.5870081 3.4658223 5.9749886 7.3202133 -128.3616 0 188500 -128.3616 -128.3616 0.058968918 -0.18397162 0.27184379 0.089034578 -128.3616 0 188600 -128.3616 -128.3616 -0.0053819285 -0.0093165246 -0.005089168 -0.001740093 -128.3616 0 188693 -128.3616 -128.3616 -5.8464874e-06 -8.7194108e-05 1.5955989e-05 5.3698657e-05 -128.3616 0 Loop time of 0.591197 on 1 procs for 352 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.361438526 -128.361602988 -128.361602988 Force two-norm initial, final = 0.182681 7.13979e-07 Force max component initial, final = 0.178757 2.44991e-07 Final line search alpha, max atom move = 1 2.44991e-07 Iterations, force evaluations = 352 704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4561 | 0.4561 | 0.4561 | 0.0 | 77.15 Neigh | 0.051137 | 0.051137 | 0.051137 | 0.0 | 8.65 Comm | 0.022651 | 0.022651 | 0.022651 | 0.0 | 3.83 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.02 Modify | 0.00041938 | 0.00041938 | 0.00041938 | 0.0 | 0.07 Other | | 0.0608 | | | 10.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48223 ave 48223 max 48223 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48223 Ave neighs/atom = 415.716 Neighbor list builds = 50 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 188693 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 188693 -128.36067 -128.36067 3.0280558 1.5641765 0.64396998 6.8760209 -128.36067 0 188700 -128.36067 -128.36067 0.46235609 0.90148966 0.51030712 -0.024728513 -128.36067 0 188800 -128.36067 -128.36067 0.08808063 0.230756 0.023086027 0.010399861 -128.36067 0 188900 -128.36067 -128.36067 3.8436068e-05 -0.001073134 -0.0010713233 0.0022597654 -128.36067 0 189000 -128.36067 -128.36067 0.0019191801 -0.00013481151 -0.0048965357 0.010788888 -128.36067 0 189100 -128.36067 -128.36067 -0.00011304402 8.6111525e-05 -0.0001257716 -0.00029947198 -128.36067 0 189148 -128.36067 -128.36067 8.7780023e-09 -6.4756159e-07 -6.9483332e-08 7.4337893e-07 -128.36067 0 Loop time of 0.686857 on 1 procs for 455 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.360669409 -128.360671205 -128.360671205 Force two-norm initial, final = 0.020209 2.91237e-09 Force max component initial, final = 0.0193196 2.08868e-09 Final line search alpha, max atom move = 1 2.08868e-09 Iterations, force evaluations = 455 910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57812 | 0.57812 | 0.57812 | 0.0 | 84.17 Neigh | 0.0057771 | 0.0057771 | 0.0057771 | 0.0 | 0.84 Comm | 0.025274 | 0.025274 | 0.025274 | 0.0 | 3.68 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.02 Modify | 0.00052285 | 0.00052285 | 0.00052285 | 0.0 | 0.08 Other | | 0.07705 | | | 11.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48223 ave 48223 max 48223 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48223 Ave neighs/atom = 415.716 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 189148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 189148 -128.36852 -128.36852 -14.845244 4.0712634 0.40242701 -49.009422 -128.36852 0 189200 -128.36862 -128.36862 -0.15624274 -0.27359358 -0.33571799 0.14058336 -128.36862 0 189300 -128.36862 -128.36862 -0.061239883 0.23996385 -0.11205616 -0.31162733 -128.36862 0 189400 -128.36862 -128.36862 -0.0043507257 0.002020405 -0.010672574 -0.0044000081 -128.36862 0 189500 -128.36862 -128.36862 -0.00063050623 -0.00028460218 -0.00094811657 -0.00065879993 -128.36862 0 189600 -128.36862 -128.36862 1.2725186e-06 1.419348e-06 2.9951419e-06 -5.9693406e-07 -128.36862 0 189700 -128.36862 -128.36862 -1.2819829e-07 2.3815667e-09 -3.0438997e-07 -8.258646e-08 -128.36862 0 189800 -128.36862 -128.36862 -8.3344719e-10 -4.0272593e-09 7.0626767e-10 8.2065005e-10 -128.36862 0 189808 -128.36862 -128.36862 -9.3367576e-10 1.2054491e-09 2.3325265e-11 -4.0298017e-09 -128.36862 0 Loop time of 1.03103 on 1 procs for 660 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.368520919 -128.368623687 -128.368623687 Force two-norm initial, final = 0.140873 1.76494e-11 Force max component initial, final = 0.137704 1.13227e-11 Final line search alpha, max atom move = 1 1.13227e-11 Iterations, force evaluations = 660 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85481 | 0.85481 | 0.85481 | 0.0 | 82.91 Neigh | 0.023266 | 0.023266 | 0.023266 | 0.0 | 2.26 Comm | 0.037596 | 0.037596 | 0.037596 | 0.0 | 3.65 Output | 0.00019431 | 0.00019431 | 0.00019431 | 0.0 | 0.02 Modify | 0.00081134 | 0.00081134 | 0.00081134 | 0.0 | 0.08 Other | | 0.1144 | | | 11.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48199 ave 48199 max 48199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48199 Ave neighs/atom = 415.509 Neighbor list builds = 24 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 189808 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 189808 -128.38506 -128.38506 -32.370182 10.268791 -1.3098636 -106.06947 -128.38506 0 189900 -128.38552 -128.38552 -1.2664532 -1.4458476 -1.3184667 -1.0350452 -128.38552 0 190000 -128.38553 -128.38553 -0.10791777 -0.43059785 -0.18157141 0.28841594 -128.38553 0 190100 -128.38553 -128.38553 -0.049481609 0.09328924 -0.24085085 -0.00088321562 -128.38553 0 190200 -128.38553 -128.38553 -0.1094992 -0.061573391 -0.25479254 -0.01213168 -128.38553 0 190300 -128.38553 -128.38553 -0.064476828 -0.069296346 -0.077414368 -0.046719769 -128.38553 0 190400 -128.38553 -128.38553 -0.052409073 -0.062716029 -0.077226998 -0.017284193 -128.38553 0 190500 -128.38553 -128.38553 -0.046686907 -0.060593262 -0.035765112 -0.043702347 -128.38553 0 190600 -128.38553 -128.38553 0.012439531 0.017273848 0.0028177753 0.017226969 -128.38553 0 190700 -128.38553 -128.38553 0.0021652247 0.0013924391 0.0020044574 0.0030987777 -128.38553 0 190737 -128.38553 -128.38553 -0.0020233442 0.0058361733 -0.0006756085 -0.011230597 -128.38553 0 Loop time of 1.52191 on 1 procs for 929 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.385059392 -128.385530403 -128.385530403 Force two-norm initial, final = 0.304934 3.6254e-05 Force max component initial, final = 0.298009 3.1553e-05 Final line search alpha, max atom move = 1 3.1553e-05 Iterations, force evaluations = 929 1858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2006 | 1.2006 | 1.2006 | 0.0 | 78.89 Neigh | 0.10006 | 0.10006 | 0.10006 | 0.0 | 6.57 Comm | 0.058208 | 0.058208 | 0.058208 | 0.0 | 3.82 Output | 0.00026369 | 0.00026369 | 0.00026369 | 0.0 | 0.02 Modify | 0.0011315 | 0.0011315 | 0.0011315 | 0.0 | 0.07 Other | | 0.1617 | | | 10.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48199 ave 48199 max 48199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48199 Ave neighs/atom = 415.509 Neighbor list builds = 92 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 190737 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 190737 -128.41054 -128.41054 -50.129565 12.403221 -2.0118888 -160.78003 -128.41054 0 190800 -128.4116 -128.4116 -5.4132082 3.0060778 -11.531695 -7.7140076 -128.4116 0 190900 -128.41165 -128.41165 -0.70322506 -0.25900868 -1.6734073 -0.17725924 -128.41165 0 191000 -128.41165 -128.41165 -0.14153952 -0.36361566 -0.090707905 0.029704994 -128.41165 0 191100 -128.41165 -128.41165 0.022001943 -0.22261116 -0.15117691 0.4397939 -128.41165 0 191200 -128.41165 -128.41165 0.0025269204 -0.0035783332 0.0026450342 0.0085140602 -128.41165 0 191300 -128.41165 -128.41165 -0.0085198878 -0.0084370447 -0.0037975083 -0.01332511 -128.41165 0 191331 -128.41165 -128.41165 -0.00011190306 -0.004305981 0.0019926371 0.0019776347 -128.41165 0 Loop time of 1.00089 on 1 procs for 594 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.410541642 -128.411647675 -128.411647675 Force two-norm initial, final = 0.461459 1.60317e-05 Force max component initial, final = 0.451662 1.20937e-05 Final line search alpha, max atom move = 1 1.20937e-05 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73998 | 0.73998 | 0.73998 | 0.0 | 73.93 Neigh | 0.12132 | 0.12132 | 0.12132 | 0.0 | 12.12 Comm | 0.039224 | 0.039224 | 0.039224 | 0.0 | 3.92 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.01 Modify | 0.00067043 | 0.00067043 | 0.00067043 | 0.0 | 0.07 Other | | 0.09955 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48199 ave 48199 max 48199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48199 Ave neighs/atom = 415.509 Neighbor list builds = 114 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 191331 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 191331 -128.44541 -128.44541 -64.952996 18.751515 -1.280159 -212.33034 -128.44541 0 191400 -128.44734 -128.44734 13.800842 25.467183 1.4244511 14.510892 -128.44734 0 191500 -128.4474 -128.4474 -0.36824537 3.3062944 -0.17547877 -4.2355517 -128.4474 0 191600 -128.4474 -128.4474 0.26526313 0.12844148 0.48876545 0.17858247 -128.4474 0 191700 -128.4474 -128.4474 0.0019134808 0.085907473 -0.025368794 -0.054798236 -128.4474 0 191800 -128.4474 -128.4474 -0.02316199 0.066640568 -0.14112487 0.0049983344 -128.4474 0 191900 -128.4474 -128.4474 -0.0078990942 -0.018836058 0.0037833882 -0.0086446132 -128.4474 0 192000 -128.4474 -128.4474 0.014721279 0.019935199 0.012566119 0.01166252 -128.4474 0 192100 -128.4474 -128.4474 0.0010516024 0.0025929957 -0.0051105514 0.0056723629 -128.4474 0 192119 -128.4474 -128.4474 -0.0093621692 -0.017921606 -0.0049122481 -0.005252654 -128.4474 0 Loop time of 1.2507 on 1 procs for 788 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.445411004 -128.447401604 -128.447401604 Force two-norm initial, final = 0.610097 5.44851e-05 Force max component initial, final = 0.596354 5.03199e-05 Final line search alpha, max atom move = 1 5.03199e-05 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95128 | 0.95128 | 0.95128 | 0.0 | 76.06 Neigh | 0.1257 | 0.1257 | 0.1257 | 0.0 | 10.05 Comm | 0.048576 | 0.048576 | 0.048576 | 0.0 | 3.88 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.01 Modify | 0.00089812 | 0.00089812 | 0.00089812 | 0.0 | 0.07 Other | | 0.1241 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48175 ave 48175 max 48175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48175 Ave neighs/atom = 415.302 Neighbor list builds = 120 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 192119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 192119 -128.4901 -128.4901 -83.548938 18.931631 -3.1293654 -266.44908 -128.4901 0 192200 -128.49319 -128.49319 -10.544985 -15.778068 2.839976 -18.696862 -128.49319 0 192300 -128.49327 -128.49327 0.18632273 1.1664387 -4.3648226 3.7573521 -128.49327 0 192400 -128.49328 -128.49328 -0.48379854 -0.18819859 -1.0491404 -0.2140566 -128.49328 0 192500 -128.49328 -128.49328 0.47062094 1.2494137 -0.10124738 0.26369647 -128.49328 0 192600 -128.49328 -128.49328 -0.0088734963 0.011175021 0.015593527 -0.053389037 -128.49328 0 192700 -128.49328 -128.49328 -0.0061372025 0.010606113 -0.040590682 0.011572961 -128.49328 0 192800 -128.49328 -128.49328 -0.0052367248 -0.0030694247 -0.0067865877 -0.005854162 -128.49328 0 192900 -128.49328 -128.49328 0.00068393816 0.00070747286 0.0005606226 0.00078371901 -128.49328 0 193000 -128.49328 -128.49328 3.0833033e-07 -1.4449197e-09 9.3650046e-08 8.3278586e-07 -128.49328 0 193089 -128.49328 -128.49328 -1.401841e-09 3.8746872e-09 -1.5552894e-08 7.4726836e-09 -128.49328 0 Loop time of 1.55405 on 1 procs for 970 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.49009815 -128.493277681 -128.493277681 Force two-norm initial, final = 0.764455 5.14051e-11 Force max component initial, final = 0.748149 4.36568e-11 Final line search alpha, max atom move = 1 4.36568e-11 Iterations, force evaluations = 970 1940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1893 | 1.1893 | 1.1893 | 0.0 | 76.53 Neigh | 0.14719 | 0.14719 | 0.14719 | 0.0 | 9.47 Comm | 0.061014 | 0.061014 | 0.061014 | 0.0 | 3.93 Output | 0.00021911 | 0.00021911 | 0.00021911 | 0.0 | 0.01 Modify | 0.0010877 | 0.0010877 | 0.0010877 | 0.0 | 0.07 Other | | 0.1553 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48255 ave 48255 max 48255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48255 Ave neighs/atom = 415.991 Neighbor list builds = 144 Dangerous builds = 96 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 193089 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 193089 -128.54511 -128.54511 -101.03018 19.144795 -3.0166314 -319.21869 -128.54511 0 193100 -128.54884 -128.54884 17.309573 29.742083 25.356977 -3.1703401 -128.54884 0 193200 -128.54974 -128.54974 -16.788549 -31.764187 -2.0501282 -16.551331 -128.54974 0 193300 -128.54976 -128.54976 0.092091774 0.2430769 -0.62067872 0.65387714 -128.54976 0 193400 -128.54976 -128.54976 0.01022021 0.035248947 -0.020566341 0.015978024 -128.54976 0 193500 -128.54976 -128.54976 0.081122061 0.14137702 -0.031741536 0.1337307 -128.54976 0 193600 -128.54976 -128.54976 0.023859026 0.077061519 -0.034544568 0.029060128 -128.54976 0 193700 -128.54976 -128.54976 0.0040053215 -0.0056166658 0.014173757 0.0034588736 -128.54976 0 193736 -128.54976 -128.54976 0.010403366 0.006176119 0.01294667 0.012087307 -128.54976 0 Loop time of 1.08598 on 1 procs for 647 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.545110017 -128.549756598 -128.549756598 Force two-norm initial, final = 0.915056 6.95165e-05 Force max component initial, final = 0.896011 3.63265e-05 Final line search alpha, max atom move = 1 3.63265e-05 Iterations, force evaluations = 647 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82997 | 0.82997 | 0.82997 | 0.0 | 76.43 Neigh | 0.10117 | 0.10117 | 0.10117 | 0.0 | 9.32 Comm | 0.042032 | 0.042032 | 0.042032 | 0.0 | 3.87 Output | 0.00021911 | 0.00021911 | 0.00021911 | 0.0 | 0.02 Modify | 0.00075483 | 0.00075483 | 0.00075483 | 0.0 | 0.07 Other | | 0.1118 | | | 10.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48319 ave 48319 max 48319 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48319 Ave neighs/atom = 416.543 Neighbor list builds = 104 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 193736 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 193736 -128.61094 -128.61094 -118.03013 17.607492 -2.6767174 -369.02115 -128.61094 0 193800 -128.61696 -128.61696 -8.7036294 -20.553548 19.265021 -24.82236 -128.61696 0 193900 -128.61727 -128.61727 1.258096 2.8834207 -2.6478078 3.538675 -128.61727 0 194000 -128.61729 -128.61729 0.49120635 0.42565797 1.1612456 -0.11328454 -128.61729 0 194100 -128.61729 -128.61729 0.00069818674 -0.0059775806 0.00027329692 0.0077988439 -128.61729 0 194200 -128.61729 -128.61729 -0.0057607168 0.018444603 -0.0029315579 -0.032795196 -128.61729 0 194300 -128.61729 -128.61729 -0.0026880842 -0.0076982075 0.00382222 -0.0041882652 -128.61729 0 194368 -128.61729 -128.61729 -0.005154267 -0.0076717912 -0.013293113 0.0055021035 -128.61729 0 Loop time of 1.15317 on 1 procs for 632 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.610937583 -128.617288224 -128.617288224 Force two-norm initial, final = 1.0571 5.2219e-05 Force max component initial, final = 1.03537 3.72811e-05 Final line search alpha, max atom move = 1 3.72811e-05 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80501 | 0.80501 | 0.80501 | 0.0 | 69.81 Neigh | 0.19259 | 0.19259 | 0.19259 | 0.0 | 16.70 Comm | 0.046953 | 0.046953 | 0.046953 | 0.0 | 4.07 Output | 0.00019026 | 0.00019026 | 0.00019026 | 0.0 | 0.02 Modify | 0.00072312 | 0.00072312 | 0.00072312 | 0.0 | 0.06 Other | | 0.1077 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48279 ave 48279 max 48279 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48279 Ave neighs/atom = 416.198 Neighbor list builds = 176 Dangerous builds = 117 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 194368 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 194368 -128.68778 -128.68778 -134.05172 13.701741 -0.89396819 -414.96295 -128.68778 0 194400 -128.69519 -128.69519 1.4955972 -20.795939 24.147612 1.1351186 -128.69519 0 194500 -128.69603 -128.69603 3.8572382 -5.7267036 7.6046 9.6938182 -128.69603 0 194600 -128.69604 -128.69604 0.91551823 0.97720788 2.0338002 -0.26445338 -128.69604 0 194700 -128.69604 -128.69604 -0.095987199 0.17828069 0.35857979 -0.82482207 -128.69604 0 194800 -128.69604 -128.69604 0.010524891 -0.0037658766 -0.03440463 0.069745181 -128.69604 0 194900 -128.69604 -128.69604 0.0011632113 -0.0077999454 0.0053042667 0.0059853127 -128.69604 0 194915 -128.69604 -128.69604 -0.0019715868 -0.014014352 0.0093113082 -0.0012117164 -128.69604 0 Loop time of 0.925107 on 1 procs for 547 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.687784808 -128.696039889 -128.696039889 Force two-norm initial, final = 1.188 4.74646e-05 Force max component initial, final = 1.16372 3.92776e-05 Final line search alpha, max atom move = 1 3.92776e-05 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66815 | 0.66815 | 0.66815 | 0.0 | 72.22 Neigh | 0.13149 | 0.13149 | 0.13149 | 0.0 | 14.21 Comm | 0.037137 | 0.037137 | 0.037137 | 0.0 | 4.01 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.02 Modify | 0.0006144 | 0.0006144 | 0.0006144 | 0.0 | 0.07 Other | | 0.08758 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48343 ave 48343 max 48343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48343 Ave neighs/atom = 416.75 Neighbor list builds = 136 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 194915 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 194915 -128.77544 -128.77544 -149.33323 5.7278916 0.73861301 -454.46619 -128.77544 0 195000 -128.78523 -128.78523 13.321966 57.588951 10.644023 -28.267075 -128.78523 0 195100 -128.78553 -128.78553 -3.0757667 -2.569417 -1.0817864 -5.5760967 -128.78553 0 195200 -128.78554 -128.78554 -0.10501694 -0.11160431 -0.090972244 -0.11247427 -128.78554 0 195300 -128.78554 -128.78554 -0.17867506 -0.043332329 -0.30149943 -0.19119343 -128.78554 0 195400 -128.78554 -128.78554 0.0038385503 0.0023676077 0.011217221 -0.0020691774 -128.78554 0 195500 -128.78554 -128.78554 0.00084175312 -0.00063546246 0.0026574868 0.00050323506 -128.78554 0 195580 -128.78554 -128.78554 0.0010412498 0.0014895185 0.00080852738 0.0008257036 -128.78554 0 Loop time of 1.23779 on 1 procs for 665 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.775438407 -128.785539042 -128.785539042 Force two-norm initial, final = 1.30051 5.30039e-06 Force max component initial, final = 1.27382 4.17214e-06 Final line search alpha, max atom move = 1 4.17214e-06 Iterations, force evaluations = 665 1330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85698 | 0.85698 | 0.85698 | 0.0 | 69.23 Neigh | 0.21297 | 0.21297 | 0.21297 | 0.0 | 17.21 Comm | 0.050581 | 0.050581 | 0.050581 | 0.0 | 4.09 Output | 0.0001874 | 0.0001874 | 0.0001874 | 0.0 | 0.02 Modify | 0.00079536 | 0.00079536 | 0.00079536 | 0.0 | 0.06 Other | | 0.1163 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48381 ave 48381 max 48381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48381 Ave neighs/atom = 417.078 Neighbor list builds = 204 Dangerous builds = 153 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 195580 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 195580 -128.87214 -128.87214 -161.85138 -6.2788209 3.6897893 -482.96512 -128.87214 0 195600 -128.88202 -128.88202 17.030233 -32.701635 41.15266 42.639676 -128.88202 0 195700 -128.88374 -128.88374 -1.6688388 0.42752315 -2.7621168 -2.6719227 -128.88374 0 195800 -128.88381 -128.88381 0.85457791 1.0566452 0.62943975 0.87764872 -128.88381 0 195900 -128.88381 -128.88381 0.058300045 -0.089201487 0.36591945 -0.10181783 -128.88381 0 196000 -128.88381 -128.88381 0.00464347 -0.0050714903 0.084219219 -0.065217319 -128.88381 0 196100 -128.88381 -128.88381 0.00042108147 0.0050519449 0.0032934708 -0.0070821713 -128.88381 0 196200 -128.88381 -128.88381 0.0038640971 0.0042404222 0.007422175 -7.0305946e-05 -128.88381 0 196300 -128.88381 -128.88381 -0.00030129397 -0.0011059381 -0.0018386389 0.002040695 -128.88381 0 196400 -128.88381 -128.88381 1.9755296e-09 1.832856e-08 -1.5008975e-08 2.6070042e-09 -128.88381 0 196497 -128.88381 -128.88381 -1.3342575e-09 -2.2133254e-09 -5.5696226e-10 -1.2324847e-09 -128.88381 0 Loop time of 1.6127 on 1 procs for 917 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.87214 -128.883812117 -128.883812117 Force two-norm initial, final = 1.38202 8.21187e-12 Force max component initial, final = 1.35292 6.1956e-12 Final line search alpha, max atom move = 1 6.1956e-12 Iterations, force evaluations = 917 1834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.196 | 1.196 | 1.196 | 0.0 | 74.16 Neigh | 0.19041 | 0.19041 | 0.19041 | 0.0 | 11.81 Comm | 0.063312 | 0.063312 | 0.063312 | 0.0 | 3.93 Output | 0.00024319 | 0.00024319 | 0.00024319 | 0.0 | 0.02 Modify | 0.0010822 | 0.0010822 | 0.0010822 | 0.0 | 0.07 Other | | 0.1616 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48419 ave 48419 max 48419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48419 Ave neighs/atom = 417.405 Neighbor list builds = 186 Dangerous builds = 134 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 196497 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 196497 -128.97446 -128.97446 -165.63116 -23.328133 13.669701 -487.23505 -128.97446 0 196500 -128.97531 -128.97531 59.513845 -61.058369 -109.8803 349.4802 -128.97531 0 196600 -128.98647 -128.98647 -7.0667764 -13.478689 -3.192276 -4.5293645 -128.98647 0 196700 -128.98664 -128.98664 -1.8107148 -2.0955193 -2.3260392 -1.0105859 -128.98664 0 196800 -128.98665 -128.98665 -0.3809035 -0.92163127 0.39959479 -0.62067403 -128.98665 0 196900 -128.98665 -128.98665 -0.22143021 -0.30958363 -0.032738416 -0.32196857 -128.98665 0 197000 -128.98665 -128.98665 -0.092318225 -0.14979495 -0.10971721 -0.017442516 -128.98665 0 197100 -128.98665 -128.98665 -3.1430944e-05 0.013712143 -0.0026012396 -0.011205197 -128.98665 0 197200 -128.98665 -128.98665 0.0026392595 0.0001455253 0.0039726058 0.0037996473 -128.98665 0 197300 -128.98665 -128.98665 6.5747833e-06 6.2406644e-06 6.1928137e-06 7.290872e-06 -128.98665 0 197394 -128.98665 -128.98665 5.4538388e-08 -1.9922828e-07 3.8432779e-07 -2.1484353e-08 -128.98665 0 Loop time of 1.57769 on 1 procs for 897 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.974462298 -128.986651589 -128.986651589 Force two-norm initial, final = 1.39657 1.21848e-09 Force max component initial, final = 1.36404 1.07534e-09 Final line search alpha, max atom move = 1 1.07534e-09 Iterations, force evaluations = 897 1794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1475 | 1.1475 | 1.1475 | 0.0 | 72.74 Neigh | 0.21091 | 0.21091 | 0.21091 | 0.0 | 13.37 Comm | 0.06257 | 0.06257 | 0.06257 | 0.0 | 3.97 Output | 0.00020766 | 0.00020766 | 0.00020766 | 0.0 | 0.01 Modify | 0.0010555 | 0.0010555 | 0.0010555 | 0.0 | 0.07 Other | | 0.1554 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48419 ave 48419 max 48419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48419 Ave neighs/atom = 417.405 Neighbor list builds = 196 Dangerous builds = 133 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 197394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 197394 -129.07538 -129.07538 -161.2681 -44.157726 24.472384 -464.11895 -129.07538 0 197400 -129.08278 -129.08278 -75.211382 -52.971057 -64.105228 -108.55786 -129.08278 0 197500 -129.08643 -129.08643 -24.14903 -75.881728 0.44890629 2.9857305 -129.08643 0 197600 -129.08653 -129.08653 -2.7889368 -1.8574348 -2.9174543 -3.5919215 -129.08653 0 197700 -129.08653 -129.08653 0.19822404 0.1333551 0.045897631 0.41541938 -129.08653 0 197800 -129.08653 -129.08653 0.057951066 0.13981734 0.082862451 -0.048826589 -129.08653 0 197900 -129.08653 -129.08653 0.04208967 0.048665095 -0.01356973 0.091173645 -129.08653 0 198000 -129.08653 -129.08653 0.0093277655 0.0092745559 -0.0017105295 0.02041927 -129.08653 0 198100 -129.08653 -129.08653 0.064764467 0.062408833 0.068927635 0.062956932 -129.08653 0 198200 -129.08653 -129.08653 -0.0020921893 -0.0030817961 -0.0010260069 -0.0021687651 -129.08653 0 198300 -129.08653 -129.08653 -3.2399361e-05 -9.6244862e-05 1.167236e-05 -1.2625581e-05 -129.08653 0 198400 -129.08653 -129.08653 -2.6989686e-07 6.3463529e-07 -2.1387033e-06 6.9437742e-07 -129.08653 0 198500 -129.08653 -129.08653 1.3014737e-08 5.3014269e-08 -2.1605403e-08 7.6353446e-09 -129.08653 0 198576 -129.08653 -129.08653 -2.8270218e-09 -4.0802501e-09 -1.3424964e-09 -3.0583188e-09 -129.08653 0 Loop time of 1.95655 on 1 procs for 1182 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.075378892 -129.086534388 -129.086534388 Force two-norm initial, final = 1.33583 1.55096e-11 Force max component initial, final = 1.29855 1.14086e-11 Final line search alpha, max atom move = 1 1.14086e-11 Iterations, force evaluations = 1182 2364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4782 | 1.4782 | 1.4782 | 0.0 | 75.55 Neigh | 0.205 | 0.205 | 0.205 | 0.0 | 10.48 Comm | 0.075792 | 0.075792 | 0.075792 | 0.0 | 3.87 Output | 0.00031376 | 0.00031376 | 0.00031376 | 0.0 | 0.02 Modify | 0.0014031 | 0.0014031 | 0.0014031 | 0.0 | 0.07 Other | | 0.1958 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48449 ave 48449 max 48449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48449 Ave neighs/atom = 417.664 Neighbor list builds = 210 Dangerous builds = 152 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 198576 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 198576 -129.16446 -129.16446 -139.90701 -67.678833 42.250632 -394.29281 -129.16446 0 198600 -129.17152 -129.17152 14.715418 7.6316441 20.867783 15.646826 -129.17152 0 198700 -129.17253 -129.17253 2.0216622 5.7820136 -7.2444849 7.5274578 -129.17253 0 198800 -129.17254 -129.17254 0.22296115 0.22977299 -0.20532582 0.64443628 -129.17254 0 198900 -129.17254 -129.17254 -0.0032057708 -0.1952148 0.14128988 0.044307609 -129.17254 0 199000 -129.17254 -129.17254 -0.021697638 -0.049873788 -0.027103946 0.011884819 -129.17254 0 199100 -129.17254 -129.17254 -0.024931342 -0.022761354 -0.034613473 -0.017419198 -129.17254 0 199200 -129.17254 -129.17254 -0.06135403 -0.063548415 -0.053294125 -0.067219551 -129.17254 0 199300 -129.17254 -129.17254 0.049313079 0.036058834 0.049435843 0.062444561 -129.17254 0 199400 -129.17254 -129.17254 0.00032669587 0.00072428359 0.0024572579 -0.0022014539 -129.17254 0 199500 -129.17254 -129.17254 1.3499946e-07 -4.392498e-07 1.3249207e-06 -4.8067249e-07 -129.17254 0 199600 -129.17254 -129.17254 6.7003632e-09 1.2811641e-08 1.6651923e-09 5.6242565e-09 -129.17254 0 199700 -129.17254 -129.17254 -3.6134765e-09 -7.0425943e-09 -1.4992422e-09 -2.2985929e-09 -129.17254 0 199722 -129.17254 -129.17254 -1.769139e-08 -2.2625935e-08 -6.1946993e-09 -2.4253535e-08 -129.17254 0 Loop time of 1.88882 on 1 procs for 1146 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.164456592 -129.172543233 -129.172543233 Force two-norm initial, final = 1.15065 9.45516e-11 Force max component initial, final = 1.10257 6.78278e-11 Final line search alpha, max atom move = 1 6.78278e-11 Iterations, force evaluations = 1146 2292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.469 | 1.469 | 1.469 | 0.0 | 77.77 Neigh | 0.14969 | 0.14969 | 0.14969 | 0.0 | 7.92 Comm | 0.071748 | 0.071748 | 0.071748 | 0.0 | 3.80 Output | 0.00034142 | 0.00034142 | 0.00034142 | 0.0 | 0.02 Modify | 0.0013373 | 0.0013373 | 0.0013373 | 0.0 | 0.07 Other | | 0.1967 | | | 10.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48481 ave 48481 max 48481 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48481 Ave neighs/atom = 417.94 Neighbor list builds = 144 Dangerous builds = 101 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 199722 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 199722 -129.22849 -129.22849 -100.82377 -90.894358 65.331983 -276.90895 -129.22849 0 199800 -129.23237 -129.23237 -1.7365372 -0.50304271 -1.1455117 -3.5610571 -129.23237 0 199900 -129.23242 -129.23242 -1.3772019 -2.5478589 -1.2520065 -0.33174011 -129.23242 0 200000 -129.23244 -129.23244 -0.92356597 -1.1078878 0.88159249 -2.5444026 -129.23244 0 200100 -129.23244 -129.23244 -0.0019707522 -0.015824256 -0.011783198 0.021695197 -129.23244 0 200200 -129.23244 -129.23244 -0.018838946 -0.039372881 -0.016011417 -0.0011325384 -129.23244 0 200300 -129.23244 -129.23244 -0.0058855454 -0.0097460854 -0.020271249 0.012360698 -129.23244 0 200400 -129.23244 -129.23244 -0.010835368 -0.015002811 0.0017190439 -0.019222336 -129.23244 0 200500 -129.23244 -129.23244 -8.623109e-05 -0.00020938001 -3.8748644e-05 -1.0564617e-05 -129.23244 0 200600 -129.23244 -129.23244 -1.8746481e-05 9.2205068e-05 -7.8402457e-05 -7.0042053e-05 -129.23244 0 200630 -129.23244 -129.23244 3.8973241e-06 -4.6197813e-08 9.3277379e-06 2.4104323e-06 -129.23244 0 Loop time of 1.51771 on 1 procs for 908 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.228485794 -129.232437069 -129.232437069 Force two-norm initial, final = 0.852267 2.76441e-08 Force max component initial, final = 0.773977 2.60595e-08 Final line search alpha, max atom move = 1 2.60595e-08 Iterations, force evaluations = 908 1816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1326 | 1.1326 | 1.1326 | 0.0 | 74.62 Neigh | 0.17444 | 0.17444 | 0.17444 | 0.0 | 11.49 Comm | 0.059387 | 0.059387 | 0.059387 | 0.0 | 3.91 Output | 0.00024056 | 0.00024056 | 0.00024056 | 0.0 | 0.02 Modify | 0.0010233 | 0.0010233 | 0.0010233 | 0.0 | 0.07 Other | | 0.15 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48489 ave 48489 max 48489 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48489 Ave neighs/atom = 418.009 Neighbor list builds = 174 Dangerous builds = 114 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 200630 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 200630 -129.25755 -129.25755 -46.111751 -107.9584 90.971083 -121.34794 -129.25755 0 200700 -129.2583 -129.2583 0.17227038 9.5249105 -0.12022163 -8.8878778 -129.2583 0 200800 -129.25832 -129.25832 -0.0096209363 -0.21128718 0.22578877 -0.043364396 -129.25832 0 200900 -129.25832 -129.25832 -0.074537817 -0.14994317 -0.03350165 -0.040168631 -129.25832 0 201000 -129.25832 -129.25832 -0.058836904 -0.12548545 -0.11654739 0.065522133 -129.25832 0 201100 -129.25832 -129.25832 0.0010814865 0.00086169931 0.00054956 0.0018332001 -129.25832 0 201123 -129.25832 -129.25832 -0.0012646931 -0.0027329722 -0.0048237692 0.0037626622 -129.25832 0 Loop time of 0.821286 on 1 procs for 493 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.257547758 -129.258318611 -129.258318611 Force two-norm initial, final = 0.525608 1.99398e-05 Force max component initial, final = 0.339069 1.34739e-05 Final line search alpha, max atom move = 1 1.34739e-05 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61773 | 0.61773 | 0.61773 | 0.0 | 75.21 Neigh | 0.088891 | 0.088891 | 0.088891 | 0.0 | 10.82 Comm | 0.031796 | 0.031796 | 0.031796 | 0.0 | 3.87 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.02 Modify | 0.00054908 | 0.00054908 | 0.00054908 | 0.0 | 0.07 Other | | 0.08219 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48521 ave 48521 max 48521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48521 Ave neighs/atom = 418.284 Neighbor list builds = 84 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 201123 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 201123 -129.25064 -129.25064 13.02601 -110.10317 109.48806 39.693141 -129.25064 0 201200 -129.25078 -129.25078 -0.43377452 -0.81052412 0.6930625 -1.1838619 -129.25078 0 201300 -129.25078 -129.25078 -0.22521817 0.023014003 -0.5710286 -0.12763993 -129.25078 0 201400 -129.25079 -129.25079 -0.22196741 -0.50655805 0.24485998 -0.40420417 -129.25079 0 201500 -129.25079 -129.25079 0.21641209 1.2035491 0.11477986 -0.66909274 -129.25079 0 201600 -129.25079 -129.25079 0.018946567 -0.014908096 -0.042598001 0.1143458 -129.25079 0 201700 -129.25079 -129.25079 1.1685058e-05 -1.7058241e-05 -0.00011167187 0.00016378528 -129.25079 0 201788 -129.25079 -129.25079 1.7878364e-06 3.0501972e-05 -1.2070553e-05 -1.3067909e-05 -129.25079 0 Loop time of 0.986353 on 1 procs for 665 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.250641207 -129.25078574 -129.25078574 Force two-norm initial, final = 0.448446 9.94619e-08 Force max component initial, final = 0.307608 8.52404e-08 Final line search alpha, max atom move = 1 8.52404e-08 Iterations, force evaluations = 665 1330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81836 | 0.81836 | 0.81836 | 0.0 | 82.97 Neigh | 0.024997 | 0.024997 | 0.024997 | 0.0 | 2.53 Comm | 0.03561 | 0.03561 | 0.03561 | 0.0 | 3.61 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.02 Modify | 0.00076342 | 0.00076342 | 0.00076342 | 0.0 | 0.08 Other | | 0.1064 | | | 10.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48545 ave 48545 max 48545 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48545 Ave neighs/atom = 418.491 Neighbor list builds = 26 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 201788 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 201788 -129.21043 -129.21043 73.536421 15.522164 7.8746999 197.2124 -129.21043 0 201800 -129.21181 -129.21181 -6.3679516 -6.7243355 -8.4363189 -3.9432002 -129.21181 0 201900 -129.21215 -129.21215 9.8784451 13.082099 9.7858414 6.7673953 -129.21215 0 202000 -129.21216 -129.21216 0.63772395 0.17223934 1.2647341 0.47619836 -129.21216 0 202100 -129.21216 -129.21216 0.0057825921 -0.051215213 0.039368738 0.029194252 -129.21216 0 202200 -129.21216 -129.21216 0.0088283348 0.036618145 -0.03658523 0.026452089 -129.21216 0 202300 -129.21216 -129.21216 -0.019537097 -0.068021429 0.02932347 -0.019913331 -129.21216 0 202337 -129.21216 -129.21216 -0.025404248 -0.0064519417 -0.041775228 -0.027985574 -129.21216 0 Loop time of 0.945731 on 1 procs for 549 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.210428145 -129.212160875 -129.212160875 Force two-norm initial, final = 0.566552 0.000164229 Force max component initial, final = 0.550995 0.000116744 Final line search alpha, max atom move = 1 0.000116744 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71321 | 0.71321 | 0.71321 | 0.0 | 75.41 Neigh | 0.098944 | 0.098944 | 0.098944 | 0.0 | 10.46 Comm | 0.036793 | 0.036793 | 0.036793 | 0.0 | 3.89 Output | 0.00015926 | 0.00015926 | 0.00015926 | 0.0 | 0.02 Modify | 0.00064921 | 0.00064921 | 0.00064921 | 0.0 | 0.07 Other | | 0.09598 | | | 10.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48521 ave 48521 max 48521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48521 Ave neighs/atom = 418.284 Neighbor list builds = 94 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 202337 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 202337 -129.17113 -129.17113 70.351677 -94.854566 104.62431 201.28528 -129.17113 0 202400 -129.17296 -129.17296 0.84716598 -0.13458885 0.3917605 2.2843263 -129.17296 0 202500 -129.17301 -129.17301 0.30592464 1.4673363 -0.95515401 0.40559166 -129.17301 0 202600 -129.17301 -129.17301 0.017547582 0.089064675 -0.084615888 0.048193961 -129.17301 0 202700 -129.17301 -129.17301 -0.38465848 -0.63368208 -0.4113133 -0.10898008 -129.17301 0 202800 -129.17301 -129.17301 -0.0021534382 -0.012459085 0.00089080348 0.005107967 -129.17301 0 202900 -129.17301 -129.17301 -0.00072868993 0.00081521682 0.0009840401 -0.0039853267 -129.17301 0 202994 -129.17301 -129.17301 -0.0014860377 -0.00077634868 -0.0051414645 0.0014596999 -129.17301 0 Loop time of 1.04827 on 1 procs for 657 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.171127395 -129.173011154 -129.173011154 Force two-norm initial, final = 0.698726 1.5517e-05 Force max component initial, final = 0.562486 1.43682e-05 Final line search alpha, max atom move = 1 1.43682e-05 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79785 | 0.79785 | 0.79785 | 0.0 | 76.11 Neigh | 0.10623 | 0.10623 | 0.10623 | 0.0 | 10.13 Comm | 0.040411 | 0.040411 | 0.040411 | 0.0 | 3.85 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.02 Modify | 0.00071812 | 0.00071812 | 0.00071812 | 0.0 | 0.07 Other | | 0.1029 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48505 ave 48505 max 48505 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48505 Ave neighs/atom = 418.147 Neighbor list builds = 112 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 202994 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 202994 -129.12046 -129.12046 94.590234 -81.378709 100.97409 264.17532 -129.12046 0 203000 -129.12247 -129.12247 -41.919856 -137.93007 21.32278 -9.1522823 -129.12247 0 203100 -129.12344 -129.12344 0.41916239 0.42726896 0.28221076 0.54800744 -129.12344 0 203200 -129.12348 -129.12348 -0.035644432 0.056909044 0.034872854 -0.19871519 -129.12348 0 203300 -129.12348 -129.12348 0.044141857 0.35377364 0.09050223 -0.3118503 -129.12348 0 203400 -129.12348 -129.12348 0.0022641874 0.013453436 0.001148176 -0.0078090501 -129.12348 0 203500 -129.12348 -129.12348 0.0011861444 -0.00085307444 -0.0020619729 0.0064734805 -129.12348 0 203600 -129.12348 -129.12348 -0.0026371215 -0.0023145493 -0.0037589015 -0.0018379138 -129.12348 0 203700 -129.12348 -129.12348 0.00021200698 0.00022485298 0.00022676999 0.00018439796 -129.12348 0 203800 -129.12348 -129.12348 -1.5163785e-07 -7.9533313e-08 -2.3609897e-07 -1.3928127e-07 -129.12348 0 203876 -129.12348 -129.12348 2.1019574e-09 1.2573765e-09 2.7373283e-09 2.3111674e-09 -129.12348 0 Loop time of 1.38887 on 1 procs for 882 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.120463137 -129.123481582 -129.123481582 Force two-norm initial, final = 0.83842 1.25489e-11 Force max component initial, final = 0.738375 7.65203e-12 Final line search alpha, max atom move = 1 7.65203e-12 Iterations, force evaluations = 882 1764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1011 | 1.1011 | 1.1011 | 0.0 | 79.28 Neigh | 0.089899 | 0.089899 | 0.089899 | 0.0 | 6.47 Comm | 0.051919 | 0.051919 | 0.051919 | 0.0 | 3.74 Output | 0.00025249 | 0.00025249 | 0.00025249 | 0.0 | 0.02 Modify | 0.0010064 | 0.0010064 | 0.0010064 | 0.0 | 0.07 Other | | 0.1447 | | | 10.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48457 ave 48457 max 48457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48457 Ave neighs/atom = 417.733 Neighbor list builds = 87 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 203876 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 203876 -129.06942 -129.06942 96.874604 -70.091046 89.614713 271.10014 -129.06942 0 203900 -129.07224 -129.07224 36.247806 -6.6177535 67.76585 47.595322 -129.07224 0 204000 -129.07257 -129.07257 -18.69704 -8.738155 -27.475908 -19.877056 -129.07257 0 204100 -129.0726 -129.0726 0.0042721171 0.0096751475 0.0070211768 -0.003879973 -129.0726 0 204200 -129.0726 -129.0726 0.05042664 0.0095571553 0.050702386 0.091020379 -129.0726 0 204300 -129.0726 -129.0726 9.2529173e-07 -1.4910442e-06 -4.066453e-06 8.3333723e-06 -129.0726 0 204400 -129.0726 -129.0726 1.3678297e-08 7.8831342e-08 -5.984755e-08 2.20511e-08 -129.0726 0 204500 -129.0726 -129.0726 6.5350199e-10 -9.2942085e-10 1.9758393e-09 9.1408748e-10 -129.0726 0 204524 -129.0726 -129.0726 2.3084427e-09 -4.130655e-09 2.0437748e-09 9.0122083e-09 -129.0726 0 Loop time of 1.07941 on 1 procs for 648 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.069418171 -129.072595841 -129.072595841 Force two-norm initial, final = 0.838836 2.85156e-11 Force max component initial, final = 0.757932 2.51947e-11 Final line search alpha, max atom move = 1 2.51947e-11 Iterations, force evaluations = 648 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83133 | 0.83133 | 0.83133 | 0.0 | 77.02 Neigh | 0.094563 | 0.094563 | 0.094563 | 0.0 | 8.76 Comm | 0.041217 | 0.041217 | 0.041217 | 0.0 | 3.82 Output | 0.00017929 | 0.00017929 | 0.00017929 | 0.0 | 0.02 Modify | 0.0007422 | 0.0007422 | 0.0007422 | 0.0 | 0.07 Other | | 0.1114 | | | 10.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48481 ave 48481 max 48481 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48481 Ave neighs/atom = 417.94 Neighbor list builds = 92 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 204524 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 204524 -129.02361 -129.02361 88.382825 -57.44558 74.157749 248.43631 -129.02361 0 204600 -129.0262 -129.0262 -7.1876968 1.1033428 -14.081067 -8.5853657 -129.0262 0 204700 -129.02624 -129.02624 -0.14206393 0.59501626 -0.45190337 -0.56930467 -129.02624 0 204800 -129.02624 -129.02624 -0.042191825 -0.076402976 -0.12342647 0.07325397 -129.02624 0 204900 -129.02624 -129.02624 0.060272617 0.033468565 0.084651121 0.062698163 -129.02624 0 205000 -129.02624 -129.02624 -0.00080232605 -0.00094808769 -0.0023963265 0.00093743608 -129.02624 0 205100 -129.02624 -129.02624 1.4659664e-05 0.00027653388 5.7297818e-05 -0.00028985271 -129.02624 0 205200 -129.02624 -129.02624 -0.0013526601 5.2818685e-06 -0.0038359288 -0.00022733331 -129.02624 0 205300 -129.02624 -129.02624 -3.3243797e-06 4.8818283e-05 -3.7350312e-06 -5.5056391e-05 -129.02624 0 205400 -129.02624 -129.02624 -3.9925113e-07 -5.2008023e-07 1.3785923e-07 -8.1553239e-07 -129.02624 0 205470 -129.02624 -129.02624 9.0300314e-10 1.698709e-09 1.8284804e-09 -8.1817994e-10 -129.02624 0 Loop time of 1.46425 on 1 procs for 946 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.023613384 -129.026242204 -129.026242204 Force two-norm initial, final = 0.758073 2.36738e-11 Force max component initial, final = 0.694762 5.78423e-12 Final line search alpha, max atom move = 1 5.78423e-12 Iterations, force evaluations = 946 1892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1666 | 1.1666 | 1.1666 | 0.0 | 79.67 Neigh | 0.086856 | 0.086856 | 0.086856 | 0.0 | 5.93 Comm | 0.055624 | 0.055624 | 0.055624 | 0.0 | 3.80 Output | 0.00023556 | 0.00023556 | 0.00023556 | 0.0 | 0.02 Modify | 0.001107 | 0.001107 | 0.001107 | 0.0 | 0.08 Other | | 0.1539 | | | 10.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48419 ave 48419 max 48419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48419 Ave neighs/atom = 417.405 Neighbor list builds = 82 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 205470 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 205470 -128.98601 -128.98601 74.376902 -43.126116 58.509259 207.74756 -128.98601 0 205500 -128.98766 -128.98766 -3.1660972 -11.597161 10.972242 -8.8733722 -128.98766 0 205600 -128.98782 -128.98782 -0.63055555 -2.304004 0.32325726 0.089080069 -128.98782 0 205700 -128.98783 -128.98783 0.2886299 0.59939665 -0.22996958 0.49646264 -128.98783 0 205800 -128.98783 -128.98783 -0.24956828 0.0024286391 -0.43382376 -0.31730973 -128.98783 0 205900 -128.98783 -128.98783 0.016404175 0.0096552809 0.01413171 0.025425535 -128.98783 0 206000 -128.98783 -128.98783 0.011197464 0.018916382 0.022215499 -0.0075394899 -128.98783 0 206100 -128.98783 -128.98783 -0.026319083 -0.019960095 -0.0087869925 -0.050210162 -128.98783 0 206200 -128.98783 -128.98783 -0.0098340246 -0.011127321 -0.0054925431 -0.012882209 -128.98783 0 206300 -128.98783 -128.98783 -0.0025232308 0.00051587152 -0.0080771179 -8.4460802e-06 -128.98783 0 206400 -128.98783 -128.98783 0.0017153703 0.0077680925 -0.0026941693 7.2187773e-05 -128.98783 0 206500 -128.98783 -128.98783 0.00014734242 0.00019785514 -0.0001344698 0.00037864192 -128.98783 0 206600 -128.98783 -128.98783 2.3720879e-06 7.873519e-06 -3.1935296e-06 2.4362745e-06 -128.98783 0 206700 -128.98783 -128.98783 1.2286054e-08 9.1561685e-08 -3.3923479e-08 -2.0780044e-08 -128.98783 0 206767 -128.98783 -128.98783 -6.8386525e-09 -7.3817955e-09 -1.1827873e-08 -1.3062888e-09 -128.98783 0 Loop time of 2.0067 on 1 procs for 1297 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.986011828 -128.987831869 -128.987831869 Force two-norm initial, final = 0.628329 4.10301e-11 Force max component initial, final = 0.581122 3.30916e-11 Final line search alpha, max atom move = 1 3.30916e-11 Iterations, force evaluations = 1297 2594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6015 | 1.6015 | 1.6015 | 0.0 | 79.81 Neigh | 0.11941 | 0.11941 | 0.11941 | 0.0 | 5.95 Comm | 0.074765 | 0.074765 | 0.074765 | 0.0 | 3.73 Output | 0.00029969 | 0.00029969 | 0.00029969 | 0.0 | 0.01 Modify | 0.0014551 | 0.0014551 | 0.0014551 | 0.0 | 0.07 Other | | 0.2092 | | | 10.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48427 ave 48427 max 48427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48427 Ave neighs/atom = 417.474 Neighbor list builds = 108 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 206767 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 206767 -128.9583 -128.9583 55.41974 -29.800356 42.058385 154.00119 -128.9583 0 206800 -128.95923 -128.95923 -0.73269656 1.2994152 -1.2830057 -2.2144992 -128.95923 0 206900 -128.95931 -128.95931 0.25101861 -0.65681456 0.28446172 1.1254087 -128.95931 0 207000 -128.95931 -128.95931 0.011711261 -0.06910373 0.26249344 -0.15825593 -128.95931 0 207100 -128.95931 -128.95931 -0.24568055 -0.20512361 -0.070891414 -0.46102662 -128.95931 0 207200 -128.95931 -128.95931 -0.021603651 -0.032635247 -0.038347972 0.0061722645 -128.95931 0 207300 -128.95931 -128.95931 -0.050694723 -0.029857758 -0.14787471 0.025648301 -128.95931 0 207400 -128.95931 -128.95931 -0.0010062585 0.00049656104 -0.001797487 -0.0017178496 -128.95931 0 207476 -128.95931 -128.95931 3.1170222e-06 0.00059979561 -0.00032393526 -0.00026650929 -128.95931 0 Loop time of 1.12619 on 1 procs for 709 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.958298901 -128.959309812 -128.959309812 Force two-norm initial, final = 0.463738 2.05204e-06 Force max component initial, final = 0.430875 1.6785e-06 Final line search alpha, max atom move = 1 1.6785e-06 Iterations, force evaluations = 709 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8814 | 0.8814 | 0.8814 | 0.0 | 78.26 Neigh | 0.085845 | 0.085845 | 0.085845 | 0.0 | 7.62 Comm | 0.042809 | 0.042809 | 0.042809 | 0.0 | 3.80 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.02 Modify | 0.00081778 | 0.00081778 | 0.00081778 | 0.0 | 0.07 Other | | 0.1151 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48451 ave 48451 max 48451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48451 Ave neighs/atom = 417.681 Neighbor list builds = 82 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 207476 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 207476 -128.94113 -128.94113 32.200467 -19.716865 22.81653 93.501737 -128.94113 0 207500 -128.94148 -128.94148 -14.471432 -15.571266 -23.541234 -4.3017978 -128.94148 0 207600 -128.94152 -128.94152 -2.7752756 1.9985572 -3.6207807 -6.7036032 -128.94152 0 207700 -128.94152 -128.94152 -0.0028886776 0.045517992 -0.047054363 -0.0071296614 -128.94152 0 207800 -128.94152 -128.94152 -0.037081594 -0.069832355 -0.061226955 0.019814528 -128.94152 0 207900 -128.94152 -128.94152 1.9934054e-05 -0.00025665795 0.00017397153 0.00014248858 -128.94152 0 208000 -128.94152 -128.94152 -1.0466183e-06 -6.2355354e-05 5.6217879e-05 2.9976202e-06 -128.94152 0 208100 -128.94152 -128.94152 -1.1594006e-06 -1.7166663e-06 -3.2071562e-07 -1.4408197e-06 -128.94152 0 208200 -128.94152 -128.94152 6.1928088e-09 -1.1611767e-08 3.4912763e-09 2.6698917e-08 -128.94152 0 208232 -128.94152 -128.94152 -1.2152788e-09 1.227294e-08 -2.3418279e-09 -1.3576949e-08 -128.94152 0 Loop time of 1.24518 on 1 procs for 756 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.941134168 -128.941523629 -128.941523629 Force two-norm initial, final = 0.280809 5.20364e-11 Force max component initial, final = 0.26165 3.79925e-11 Final line search alpha, max atom move = 1 3.79925e-11 Iterations, force evaluations = 756 1512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0064 | 1.0064 | 1.0064 | 0.0 | 80.82 Neigh | 0.054913 | 0.054913 | 0.054913 | 0.0 | 4.41 Comm | 0.046121 | 0.046121 | 0.046121 | 0.0 | 3.70 Output | 0.00020432 | 0.00020432 | 0.00020432 | 0.0 | 0.02 Modify | 0.00096226 | 0.00096226 | 0.00096226 | 0.0 | 0.08 Other | | 0.1366 | | | 10.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48433 ave 48433 max 48433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48433 Ave neighs/atom = 417.526 Neighbor list builds = 50 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 208232 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 208232 -128.93486 -128.93486 11.44688 -7.0571345 7.4398994 33.957876 -128.93486 0 208300 -128.93491 -128.93491 -0.04815042 -0.12670374 -0.18447318 0.16672567 -128.93491 0 208400 -128.93491 -128.93491 -0.09368351 -0.11145711 -0.13297805 -0.036615369 -128.93491 0 208500 -128.93491 -128.93491 -0.019367596 -0.009831755 -0.029378495 -0.018892537 -128.93491 0 208600 -128.93491 -128.93491 0.00082320622 0.0013723601 -0.001776545 0.0028738036 -128.93491 0 208700 -128.93491 -128.93491 -3.8170597e-06 -3.2830112e-05 -7.540328e-05 9.6782213e-05 -128.93491 0 208800 -128.93491 -128.93491 6.9998641e-06 2.1704599e-06 1.0200503e-05 8.6286298e-06 -128.93491 0 208900 -128.93491 -128.93491 -6.4594063e-09 2.8476041e-08 2.3648047e-09 -5.0219064e-08 -128.93491 0 208939 -128.93491 -128.93491 6.0276865e-09 -3.5853228e-08 -2.1452926e-08 7.5389214e-08 -128.93491 0 Loop time of 1.04513 on 1 procs for 707 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.934859199 -128.934913338 -128.934913338 Force two-norm initial, final = 0.101546 2.42455e-10 Force max component initial, final = 0.0950355 2.10985e-10 Final line search alpha, max atom move = 1 2.10985e-10 Iterations, force evaluations = 707 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87491 | 0.87491 | 0.87491 | 0.0 | 83.71 Neigh | 0.018342 | 0.018342 | 0.018342 | 0.0 | 1.76 Comm | 0.037319 | 0.037319 | 0.037319 | 0.0 | 3.57 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.02 Modify | 0.00081587 | 0.00081587 | 0.00081587 | 0.0 | 0.08 Other | | 0.1136 | | | 10.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48430 ave 48430 max 48430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48430 Ave neighs/atom = 417.5 Neighbor list builds = 20 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 208939 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 208939 -128.93949 -128.93949 -7.553601 3.9912184 -3.5740397 -23.077982 -128.93949 0 209000 -128.93951 -128.93951 0.13125349 -0.16597021 0.31613129 0.2435994 -128.93951 0 209100 -128.93951 -128.93951 0.09561615 0.089337417 0.14001312 0.057497909 -128.93951 0 209200 -128.93951 -128.93951 -0.039365897 -0.020524357 -0.053787767 -0.043785566 -128.93951 0 209300 -128.93951 -128.93951 -0.0010133248 0.0038644522 0.0014582957 -0.0083627221 -128.93951 0 209400 -128.93951 -128.93951 -0.00016481498 -4.3821929e-05 0.0024002023 -0.0028508253 -128.93951 0 209441 -128.93951 -128.93951 -0.00052400771 -0.0020073705 0.0016939619 -0.0012586145 -128.93951 0 Loop time of 0.75711 on 1 procs for 502 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.939486779 -128.939510572 -128.939510572 Force two-norm initial, final = 0.0677424 8.19566e-06 Force max component initial, final = 0.0645891 5.61793e-06 Final line search alpha, max atom move = 1 5.61793e-06 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62694 | 0.62694 | 0.62694 | 0.0 | 82.81 Neigh | 0.020983 | 0.020983 | 0.020983 | 0.0 | 2.77 Comm | 0.027243 | 0.027243 | 0.027243 | 0.0 | 3.60 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.02 Modify | 0.0005765 | 0.0005765 | 0.0005765 | 0.0 | 0.08 Other | | 0.08123 | | | 10.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48470 ave 48470 max 48470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48470 Ave neighs/atom = 417.845 Neighbor list builds = 18 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 209441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 209441 -128.95507 -128.95507 -28.925285 15.468913 -21.112348 -81.132419 -128.95507 0 209500 -128.95535 -128.95535 0.31386515 0.37798471 0.29020827 0.27340248 -128.95535 0 209600 -128.95536 -128.95536 0.046203467 0.05257268 0.15092462 -0.0648869 -128.95536 0 209700 -128.95536 -128.95536 0.0500643 0.077983353 -0.034739168 0.10694872 -128.95536 0 209800 -128.95536 -128.95536 0.00045258315 0.00091349936 -0.0053054306 0.0057496807 -128.95536 0 209900 -128.95536 -128.95536 9.2290124e-05 -0.00017181254 -0.00016119112 0.00060987404 -128.95536 0 209964 -128.95536 -128.95536 0.002236249 0.00014276548 0.0018503962 0.0047155852 -128.95536 0 Loop time of 0.900642 on 1 procs for 523 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.955067377 -128.955362197 -128.955362197 Force two-norm initial, final = 0.243406 1.42095e-05 Force max component initial, final = 0.227062 1.31974e-05 Final line search alpha, max atom move = 1 1.31974e-05 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69884 | 0.69884 | 0.69884 | 0.0 | 77.59 Neigh | 0.072534 | 0.072534 | 0.072534 | 0.0 | 8.05 Comm | 0.034178 | 0.034178 | 0.034178 | 0.0 | 3.79 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.01 Modify | 0.00067282 | 0.00067282 | 0.00067282 | 0.0 | 0.07 Other | | 0.09428 | | | 10.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48502 ave 48502 max 48502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48502 Ave neighs/atom = 418.121 Neighbor list builds = 65 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 209964 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 209964 -128.98128 -128.98128 -46.410207 29.54567 -35.167279 -133.60901 -128.98128 0 210000 -128.98204 -128.98204 9.1412603 -9.9167723 17.209771 20.130782 -128.98204 0 210100 -128.9821 -128.9821 0.29222284 0.38284854 -0.081469072 0.57528906 -128.9821 0 210200 -128.9821 -128.9821 -0.10145894 -0.1383414 -0.114651 -0.051384416 -128.9821 0 210300 -128.9821 -128.9821 -0.11843886 -0.051698219 -0.11428377 -0.18933458 -128.9821 0 210400 -128.9821 -128.9821 0.0040553932 0.030294292 0.01466645 -0.032794562 -128.9821 0 210500 -128.9821 -128.9821 -0.02349451 -0.067706657 0.078107485 -0.08088436 -128.9821 0 210600 -128.9821 -128.9821 -0.015535675 -0.045566448 -0.015314267 0.014273691 -128.9821 0 210700 -128.9821 -128.9821 3.29411e-05 8.8179546e-05 -1.6309273e-05 2.6953027e-05 -128.9821 0 210799 -128.9821 -128.9821 -2.880542e-10 -2.6170192e-06 2.411396e-06 2.0475902e-07 -128.9821 0 Loop time of 1.37329 on 1 procs for 835 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.981279043 -128.982103919 -128.982103919 Force two-norm initial, final = 0.403437 1.94091e-08 Force max component initial, final = 0.373892 7.32207e-09 Final line search alpha, max atom move = 1 7.32207e-09 Iterations, force evaluations = 835 1670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0755 | 1.0755 | 1.0755 | 0.0 | 78.32 Neigh | 0.10137 | 0.10137 | 0.10137 | 0.0 | 7.38 Comm | 0.051973 | 0.051973 | 0.051973 | 0.0 | 3.78 Output | 0.00021744 | 0.00021744 | 0.00021744 | 0.0 | 0.02 Modify | 0.0009656 | 0.0009656 | 0.0009656 | 0.0 | 0.07 Other | | 0.1432 | | | 10.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48486 ave 48486 max 48486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48486 Ave neighs/atom = 417.983 Neighbor list builds = 96 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 210799 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 210799 -129.01734 -129.01734 -64.40526 37.793714 -49.437285 -181.57221 -129.01734 0 210800 -129.01741 -129.01741 27.516704 57.29736 24.214426 1.0383265 -129.01741 0 210900 -129.01887 -129.01887 -1.2312523 -1.3858042 0.60922227 -2.917175 -129.01887 0 211000 -129.01889 -129.01889 0.15658749 0.30871219 0.1864438 -0.025393518 -129.01889 0 211100 -129.01889 -129.01889 0.10051931 0.04276831 0.45253413 -0.19374452 -129.01889 0 211200 -129.01889 -129.01889 -0.037081168 -0.028218206 -0.038949145 -0.044076154 -129.01889 0 211240 -129.01889 -129.01889 -0.00127941 -0.0098555242 -0.0076870436 0.013704338 -129.01889 0 Loop time of 0.773964 on 1 procs for 441 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.01733592 -129.018886989 -129.018886989 Force two-norm initial, final = 0.548067 5.881e-05 Force max component initial, final = 0.508036 3.83455e-05 Final line search alpha, max atom move = 1 3.83455e-05 Iterations, force evaluations = 441 882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55295 | 0.55295 | 0.55295 | 0.0 | 71.44 Neigh | 0.11634 | 0.11634 | 0.11634 | 0.0 | 15.03 Comm | 0.031066 | 0.031066 | 0.031066 | 0.0 | 4.01 Output | 0.00014472 | 0.00014472 | 0.00014472 | 0.0 | 0.02 Modify | 0.00047588 | 0.00047588 | 0.00047588 | 0.0 | 0.06 Other | | 0.073 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48518 ave 48518 max 48518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48518 Ave neighs/atom = 418.259 Neighbor list builds = 108 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 211240 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 211240 -129.06179 -129.06179 -79.044528 47.876978 -64.040697 -220.96986 -129.06179 0 211300 -129.06404 -129.06404 2.05967 -3.8592128 4.522713 5.5155097 -129.06404 0 211400 -129.06412 -129.06412 -2.0227719 0.74542063 -2.3550483 -4.4586881 -129.06412 0 211500 -129.06412 -129.06412 0.071225247 0.20853371 -0.14734956 0.15249159 -129.06412 0 211600 -129.06412 -129.06412 0.18177488 0.062991084 0.28208521 0.20024834 -129.06412 0 211700 -129.06412 -129.06412 0.0075030134 0.043453474 0.031762757 -0.05270719 -129.06412 0 211800 -129.06412 -129.06412 -0.00026897138 0.0016302841 0.0075726928 -0.010009891 -129.06412 0 211900 -129.06412 -129.06412 -0.00034288018 0.00058886606 0.00030955522 -0.0019270618 -129.06412 0 212000 -129.06412 -129.06412 1.2089095e-06 -0.00047700352 -4.0528824e-05 0.00052115907 -129.06412 0 212011 -129.06412 -129.06412 -1.2176675e-05 -0.00011358259 0.00013275459 -5.5702028e-05 -129.06412 0 Loop time of 1.27354 on 1 procs for 771 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.061793978 -129.06412055 -129.06412055 Force two-norm initial, final = 0.670708 5.34637e-07 Force max component initial, final = 0.618141 3.71293e-07 Final line search alpha, max atom move = 1 3.71293e-07 Iterations, force evaluations = 771 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96936 | 0.96936 | 0.96936 | 0.0 | 76.12 Neigh | 0.12722 | 0.12722 | 0.12722 | 0.0 | 9.99 Comm | 0.048622 | 0.048622 | 0.048622 | 0.0 | 3.82 Output | 0.00020409 | 0.00020409 | 0.00020409 | 0.0 | 0.02 Modify | 0.00090933 | 0.00090933 | 0.00090933 | 0.0 | 0.07 Other | | 0.1272 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48526 ave 48526 max 48526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48526 Ave neighs/atom = 418.328 Neighbor list builds = 114 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 212011 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 212011 -129.11189 -129.11189 -87.822195 58.891363 -76.797472 -245.56048 -129.11189 0 212100 -129.11474 -129.11474 -2.1667701 -7.055238 9.894188 -9.3392604 -129.11474 0 212200 -129.11479 -129.11479 0.10558131 0.10150822 0.11645981 0.098775907 -129.11479 0 212300 -129.11479 -129.11479 -0.00045669426 -0.0017103735 -0.0014163997 0.0017566904 -129.11479 0 212400 -129.11479 -129.11479 -4.8666826e-05 0.0018070543 -0.00052329744 -0.0014297574 -129.11479 0 212439 -129.11479 -129.11479 5.2348919e-06 -1.8919152e-05 -1.6928434e-05 5.1552261e-05 -129.11479 0 Loop time of 0.757554 on 1 procs for 428 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.111893414 -129.114787427 -129.114787427 Force two-norm initial, final = 0.752829 1.61344e-07 Force max component initial, final = 0.686757 1.44183e-07 Final line search alpha, max atom move = 1 1.44183e-07 Iterations, force evaluations = 428 856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55795 | 0.55795 | 0.55795 | 0.0 | 73.65 Neigh | 0.094027 | 0.094027 | 0.094027 | 0.0 | 12.41 Comm | 0.029634 | 0.029634 | 0.029634 | 0.0 | 3.91 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.02 Modify | 0.0005188 | 0.0005188 | 0.0005188 | 0.0 | 0.07 Other | | 0.07529 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48534 ave 48534 max 48534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48534 Ave neighs/atom = 418.397 Neighbor list builds = 86 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 212439 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 212439 -129.16261 -129.16261 -85.101408 72.391801 -87.959761 -239.73626 -129.16261 0 212500 -129.1654 -129.1654 0.62668685 1.1382763 -0.91833272 1.660117 -129.1654 0 212600 -129.16549 -129.16549 -7.1376787 -8.07237 -5.8197298 -7.5209362 -129.16549 0 212700 -129.1655 -129.1655 -0.45979536 -0.83362864 -0.34574361 -0.20001382 -129.1655 0 212800 -129.1655 -129.1655 -0.12497563 -0.51592737 0.89491124 -0.75391076 -129.1655 0 212900 -129.1655 -129.1655 0.035619537 -0.029983459 0.086189785 0.050652284 -129.1655 0 213000 -129.1655 -129.1655 -0.031875249 -0.0084720842 -0.010530698 -0.076622964 -129.1655 0 213100 -129.1655 -129.1655 -0.0077508671 -0.020706237 0.0036605518 -0.0062069157 -129.1655 0 213200 -129.1655 -129.1655 0.0010265382 0.0014519802 0.0010888295 0.00053880494 -129.1655 0 213300 -129.1655 -129.1655 7.8708862e-06 9.8681406e-06 8.6160211e-06 5.1284971e-06 -129.1655 0 213400 -129.1655 -129.1655 3.5426373e-09 4.0920322e-08 -4.2038024e-08 1.1745614e-08 -129.1655 0 213422 -129.1655 -129.1655 -2.0904184e-10 -2.4176767e-09 4.467082e-09 -2.6765308e-09 -129.1655 0 Loop time of 1.61487 on 1 procs for 983 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.162613358 -129.165499058 -129.165499058 Force two-norm initial, final = 0.756641 1.84729e-11 Force max component initial, final = 0.670283 1.24877e-11 Final line search alpha, max atom move = 1 1.24877e-11 Iterations, force evaluations = 983 1966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.251 | 1.251 | 1.251 | 0.0 | 77.47 Neigh | 0.13599 | 0.13599 | 0.13599 | 0.0 | 8.42 Comm | 0.061377 | 0.061377 | 0.061377 | 0.0 | 3.80 Output | 0.0003283 | 0.0003283 | 0.0003283 | 0.0 | 0.02 Modify | 0.0011208 | 0.0011208 | 0.0011208 | 0.0 | 0.07 Other | | 0.165 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48534 ave 48534 max 48534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48534 Ave neighs/atom = 418.397 Neighbor list builds = 136 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 213422 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 213422 -129.20581 -129.20581 -71.144158 83.147908 -95.900047 -200.68034 -129.20581 0 213500 -129.20779 -129.20779 -31.690249 -20.696601 -43.894935 -30.479212 -129.20779 0 213600 -129.20785 -129.20785 1.1333104 2.3878429 0.67255287 0.33953538 -129.20785 0 213700 -129.20785 -129.20785 0.22313702 0.20525087 0.11083366 0.35332652 -129.20785 0 213800 -129.20785 -129.20785 -0.0045722092 0.014887429 0.00012799529 -0.028732052 -129.20785 0 213900 -129.20785 -129.20785 0.00029925773 -0.0010785656 0.00062048555 0.0013558532 -129.20785 0 214000 -129.20785 -129.20785 0.0010542335 0.0035764161 -0.00016333535 -0.00025038032 -129.20785 0 214100 -129.20785 -129.20785 0.00096527299 2.4589844e-05 0.0012788724 0.0015923567 -129.20785 0 214200 -129.20785 -129.20785 -5.8320781e-07 -5.0377578e-07 -3.6200549e-07 -8.8384217e-07 -129.20785 0 214300 -129.20785 -129.20785 -4.7378136e-10 -6.0052662e-10 -1.8372632e-10 -6.3709115e-10 -129.20785 0 Loop time of 1.42569 on 1 procs for 878 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.205805835 -129.207852026 -129.207852026 Force two-norm initial, final = 0.675298 6.97341e-12 Force max component initial, final = 0.560936 1.78089e-12 Final line search alpha, max atom move = 1 1.78089e-12 Iterations, force evaluations = 878 1756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1011 | 1.1011 | 1.1011 | 0.0 | 77.24 Neigh | 0.12447 | 0.12447 | 0.12447 | 0.0 | 8.73 Comm | 0.054543 | 0.054543 | 0.054543 | 0.0 | 3.83 Output | 0.00021386 | 0.00021386 | 0.00021386 | 0.0 | 0.02 Modify | 0.00097632 | 0.00097632 | 0.00097632 | 0.0 | 0.07 Other | | 0.1444 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48563 ave 48563 max 48563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48563 Ave neighs/atom = 418.647 Neighbor list builds = 108 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 214300 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 214300 -129.23013 -129.23013 -36.398019 94.564061 -95.956795 -107.80132 -129.23013 0 214400 -129.23078 -129.23078 0.78045158 -0.91875895 2.3872707 0.87284295 -129.23078 0 214500 -129.23079 -129.23079 -0.35795053 -0.73643182 -0.31107546 -0.026344296 -129.23079 0 214600 -129.23079 -129.23079 -0.3486959 -0.46002014 -0.34117455 -0.24489302 -129.23079 0 214700 -129.23079 -129.23079 0.045948292 0.072605567 0.10850979 -0.043270485 -129.23079 0 214800 -129.23079 -129.23079 0.027254183 -0.0088572402 0.03458081 0.05603898 -129.23079 0 214900 -129.23079 -129.23079 0.0018227597 0.0072997003 0.0094431811 -0.011274602 -129.23079 0 215000 -129.23079 -129.23079 -0.0028173664 -0.019176656 -0.010630102 0.021354659 -129.23079 0 215100 -129.23079 -129.23079 -0.0013392989 0.0016818766 -0.0034458871 -0.0022538862 -129.23079 0 215131 -129.23079 -129.23079 -3.0255397e-05 0.00067017342 0.00017135774 -0.00093229734 -129.23079 0 Loop time of 1.35324 on 1 procs for 831 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.230132961 -129.230791784 -129.230791784 Force two-norm initial, final = 0.487168 3.31174e-06 Force max component initial, final = 0.301258 2.60548e-06 Final line search alpha, max atom move = 1 2.60548e-06 Iterations, force evaluations = 831 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.077 | 1.077 | 1.077 | 0.0 | 79.59 Neigh | 0.080187 | 0.080187 | 0.080187 | 0.0 | 5.93 Comm | 0.050847 | 0.050847 | 0.050847 | 0.0 | 3.76 Output | 0.00018454 | 0.00018454 | 0.00018454 | 0.0 | 0.01 Modify | 0.00097156 | 0.00097156 | 0.00097156 | 0.0 | 0.07 Other | | 0.144 | | | 10.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48571 ave 48571 max 48571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48571 Ave neighs/atom = 418.716 Neighbor list builds = 76 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 215131 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 215131 -129.22356 -129.22356 16.691382 99.468073 -88.663443 39.269515 -129.22356 0 215200 -129.22366 -129.22366 0.087876664 0.9515993 -1.7222045 1.0342352 -129.22366 0 215300 -129.22367 -129.22367 0.054281867 0.025814077 0.076163323 0.060868202 -129.22367 0 215400 -129.22367 -129.22367 0.0023376653 0.0029963125 -0.0031884581 0.0072051413 -129.22367 0 215500 -129.22367 -129.22367 -0.00010119389 -0.00087027325 -0.00076908763 0.0013357792 -129.22367 0 215600 -129.22367 -129.22367 3.1227501e-05 0.00072664329 0.00038209679 -0.0010150576 -129.22367 0 215700 -129.22367 -129.22367 -2.4427442e-06 5.5043368e-05 -4.3306355e-05 -1.9065246e-05 -129.22367 0 215781 -129.22367 -129.22367 -3.4851171e-06 -8.5886511e-06 -1.0580669e-05 8.7139686e-06 -129.22367 0 Loop time of 1.01213 on 1 procs for 650 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.223562414 -129.223665852 -129.223665852 Force two-norm initial, final = 0.388696 4.70686e-08 Force max component initial, final = 0.27794 2.95722e-08 Final line search alpha, max atom move = 1 2.95722e-08 Iterations, force evaluations = 650 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82456 | 0.82456 | 0.82456 | 0.0 | 81.47 Neigh | 0.04061 | 0.04061 | 0.04061 | 0.0 | 4.01 Comm | 0.037289 | 0.037289 | 0.037289 | 0.0 | 3.68 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.01 Modify | 0.00075436 | 0.00075436 | 0.00075436 | 0.0 | 0.07 Other | | 0.1088 | | | 10.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48531 ave 48531 max 48531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48531 Ave neighs/atom = 418.371 Neighbor list builds = 38 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 215781 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 215781 -129.17963 -129.17963 77.934582 95.155539 -73.829334 212.47754 -129.17963 0 215800 -129.18137 -129.18137 -15.443645 -15.160605 -10.407947 -20.762382 -129.18137 0 215900 -129.18167 -129.18167 -1.8509097 1.4168529 -3.7950194 -3.1745628 -129.18167 0 216000 -129.18168 -129.18168 -0.29143744 -0.21109049 -0.55407911 -0.10914272 -129.18168 0 216100 -129.18168 -129.18168 0.019232683 -0.016542878 0.023291353 0.050949575 -129.18168 0 216200 -129.18168 -129.18168 -0.19375702 0.13157125 -0.34590803 -0.36693428 -129.18168 0 216300 -129.18168 -129.18168 -0.020468022 -0.023526708 -0.025130535 -0.012746821 -129.18168 0 216400 -129.18168 -129.18168 0.0026424834 0.055303513 -0.016377474 -0.030998588 -129.18168 0 216500 -129.18168 -129.18168 0.011827663 0.0053588724 0.018802646 0.01132147 -129.18168 0 216600 -129.18168 -129.18168 -4.1093456e-05 -4.8925161e-06 -3.3480331e-05 -8.4907522e-05 -129.18168 0 216700 -129.18168 -129.18168 -2.4211771e-07 -1.0253201e-06 -3.7889559e-07 6.7786255e-07 -129.18168 0 216800 -129.18168 -129.18168 -3.8701942e-08 1.1990259e-07 -4.3399494e-08 -1.9260892e-07 -129.18168 0 216900 -129.18168 -129.18168 9.9044956e-09 -2.1962807e-08 4.7886641e-08 3.789653e-09 -129.18168 0 216941 -129.18168 -129.18168 -1.2985706e-09 1.7676664e-09 -5.7716743e-09 1.0829622e-10 -129.18168 0 Loop time of 1.77913 on 1 procs for 1160 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.179629447 -129.18167867 -129.18167867 Force two-norm initial, final = 0.695351 1.70543e-11 Force max component initial, final = 0.593744 1.61342e-11 Final line search alpha, max atom move = 1 1.61342e-11 Iterations, force evaluations = 1160 2320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.433 | 1.433 | 1.433 | 0.0 | 80.55 Neigh | 0.092978 | 0.092978 | 0.092978 | 0.0 | 5.23 Comm | 0.065558 | 0.065558 | 0.065558 | 0.0 | 3.68 Output | 0.00031018 | 0.00031018 | 0.00031018 | 0.0 | 0.02 Modify | 0.0012648 | 0.0012648 | 0.0012648 | 0.0 | 0.07 Other | | 0.186 | | | 10.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48563 ave 48563 max 48563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48563 Ave neighs/atom = 418.647 Neighbor list builds = 92 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 216941 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 216941 -129.10277 -129.10277 138.9583 80.458572 -52.786749 389.20308 -129.10277 0 217000 -129.10893 -129.10893 -4.7758843 -1.6511508 -14.124553 1.4480507 -129.10893 0 217100 -129.10915 -129.10915 -8.2372737 -12.961982 -2.2959113 -9.453928 -129.10915 0 217200 -129.10916 -129.10916 0.53004489 0.17851178 0.38640336 1.0252195 -129.10916 0 217300 -129.10916 -129.10916 -0.32537037 -0.23386941 -0.43489476 -0.30734693 -129.10916 0 217400 -129.10916 -129.10916 -0.098135387 0.0057632142 -0.12798102 -0.17218836 -129.10916 0 217500 -129.10916 -129.10916 -0.048783111 -0.15795052 0.15082697 -0.13922579 -129.10916 0 217600 -129.10916 -129.10916 -0.011068797 -0.043431868 0.02380773 -0.013582252 -129.10916 0 217700 -129.10916 -129.10916 0.0066958199 0.0016833513 0.013084387 0.0053197215 -129.10916 0 217800 -129.10916 -129.10916 -0.0027428749 -0.0031142034 -0.0034783653 -0.0016360559 -129.10916 0 217900 -129.10916 -129.10916 -1.8257516e-05 -1.3397695e-06 -4.7459534e-05 -5.9732443e-06 -129.10916 0 218000 -129.10916 -129.10916 -3.1597244e-09 -7.1832705e-08 1.511567e-07 -8.8803166e-08 -129.10916 0 218065 -129.10916 -129.10916 -4.2803249e-09 -1.7433293e-09 -4.1448195e-09 -6.9528259e-09 -129.10916 0 Loop time of 1.82196 on 1 procs for 1124 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.102766629 -129.109161185 -129.109161185 Force two-norm initial, final = 1.14644 2.57916e-11 Force max component initial, final = 1.08781 1.94312e-11 Final line search alpha, max atom move = 1 1.94312e-11 Iterations, force evaluations = 1124 2248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4119 | 1.4119 | 1.4119 | 0.0 | 77.49 Neigh | 0.1527 | 0.1527 | 0.1527 | 0.0 | 8.38 Comm | 0.070224 | 0.070224 | 0.070224 | 0.0 | 3.85 Output | 0.00027776 | 0.00027776 | 0.00027776 | 0.0 | 0.02 Modify | 0.0012512 | 0.0012512 | 0.0012512 | 0.0 | 0.07 Other | | 0.1856 | | | 10.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48571 ave 48571 max 48571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48571 Ave neighs/atom = 418.716 Neighbor list builds = 146 Dangerous builds = 102 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 218065 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 218065 -129.00636 -129.00636 183.58482 59.239295 -31.994075 523.50923 -129.00636 0 218100 -129.01624 -129.01624 7.4603166 -5.0304316 23.375313 4.0360683 -129.01624 0 218200 -129.01712 -129.01712 -0.60302068 -0.11180649 -1.40696 -0.29029558 -129.01712 0 218300 -129.01721 -129.01721 -0.29885067 -0.31855136 -0.51917656 -0.058824088 -129.01721 0 218400 -129.01721 -129.01721 0.12633148 0.46592685 0.18337789 -0.27031031 -129.01721 0 218500 -129.01721 -129.01721 -0.010577179 -0.0072106724 -0.013275121 -0.011245745 -129.01721 0 218600 -129.01721 -129.01721 0.00035336273 -0.00075456596 0.0024625056 -0.00064785149 -129.01721 0 218700 -129.01721 -129.01721 1.9735508e-06 -1.9222759e-05 4.3522459e-05 -1.8379047e-05 -129.01721 0 218800 -129.01721 -129.01721 2.987687e-05 2.9945506e-05 2.9001034e-05 3.068407e-05 -129.01721 0 218900 -129.01721 -129.01721 2.2180652e-09 4.9424423e-09 1.9049234e-09 -1.9316996e-10 -129.01721 0 218941 -129.01721 -129.01721 5.2785663e-10 2.530169e-10 9.8541799e-10 3.4513501e-10 -129.01721 0 Loop time of 1.50784 on 1 procs for 876 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.006356346 -129.017208874 -129.017208874 Force two-norm initial, final = 1.51011 4.16955e-12 Force max component initial, final = 1.46374 2.75669e-12 Final line search alpha, max atom move = 1 2.75669e-12 Iterations, force evaluations = 876 1752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1211 | 1.1211 | 1.1211 | 0.0 | 74.35 Neigh | 0.17817 | 0.17817 | 0.17817 | 0.0 | 11.82 Comm | 0.05864 | 0.05864 | 0.05864 | 0.0 | 3.89 Output | 0.00023842 | 0.00023842 | 0.00023842 | 0.0 | 0.02 Modify | 0.0010054 | 0.0010054 | 0.0010054 | 0.0 | 0.07 Other | | 0.1487 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48507 ave 48507 max 48507 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48507 Ave neighs/atom = 418.164 Neighbor list builds = 176 Dangerous builds = 118 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 218941 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 218941 -128.90449 -128.90449 200.9333 32.235121 -16.578107 587.14289 -128.90449 0 219000 -128.91733 -128.91733 -11.664712 -22.062595 12.635472 -25.567014 -128.91733 0 219100 -128.91767 -128.91767 -0.50075372 -0.0043017805 -0.9498881 -0.54807128 -128.91767 0 219200 -128.91767 -128.91767 -0.11457167 -0.89582479 0.15322613 0.39888363 -128.91767 0 219300 -128.91767 -128.91767 0.099239686 -0.0041062272 0.020085639 0.28173965 -128.91767 0 219400 -128.91767 -128.91767 0.067889856 -0.025309667 0.10961323 0.11936601 -128.91767 0 219500 -128.91767 -128.91767 -0.0056316085 -0.010825409 -0.0044970505 -0.0015723663 -128.91767 0 219600 -128.91767 -128.91767 0.0013164626 0.00066647428 0.0023685702 0.00091434349 -128.91767 0 219700 -128.91767 -128.91767 -3.4179645e-05 -3.3324828e-05 -3.3129942e-05 -3.6084166e-05 -128.91767 0 219786 -128.91767 -128.91767 -1.1206346e-09 1.4944763e-09 7.700109e-10 -5.6263911e-09 -128.91767 0 Loop time of 1.38704 on 1 procs for 845 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.904485264 -128.917674506 -128.917674506 Force two-norm initial, final = 1.68367 2.23892e-11 Force max component initial, final = 1.64249 1.57381e-11 Final line search alpha, max atom move = 1 1.57381e-11 Iterations, force evaluations = 845 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0674 | 1.0674 | 1.0674 | 0.0 | 76.95 Neigh | 0.12473 | 0.12473 | 0.12473 | 0.0 | 8.99 Comm | 0.05283 | 0.05283 | 0.05283 | 0.0 | 3.81 Output | 0.00018263 | 0.00018263 | 0.00018263 | 0.0 | 0.01 Modify | 0.00094032 | 0.00094032 | 0.00094032 | 0.0 | 0.07 Other | | 0.141 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48483 ave 48483 max 48483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48483 Ave neighs/atom = 417.957 Neighbor list builds = 126 Dangerous builds = 81 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 219786 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 219786 -128.80636 -128.80636 200.72179 9.4734686 -5.4379847 598.12988 -128.80636 0 219800 -128.81716 -128.81716 4.9324065 15.895782 16.642411 -17.740974 -128.81716 0 219900 -128.81963 -128.81963 3.7949529 -3.128774 9.9471266 4.5665062 -128.81963 0 220000 -128.81967 -128.81967 -1.137935 -1.7832813 -2.5154217 0.88489798 -128.81967 0 220100 -128.81968 -128.81968 0.5372813 1.2852129 -0.93238834 1.2590193 -128.81968 0 220200 -128.81968 -128.81968 0.16857594 0.06113937 0.18291456 0.26167388 -128.81968 0 220300 -128.81968 -128.81968 -0.096328966 -0.14008241 0.31869066 -0.46759516 -128.81968 0 220400 -128.81968 -128.81968 -0.079377218 -0.035012163 -0.037198648 -0.16592084 -128.81968 0 220500 -128.81968 -128.81968 0.14041372 0.19665624 0.17332875 0.051256178 -128.81968 0 220600 -128.81968 -128.81968 -0.032776594 -0.20874348 -0.008978488 0.11939218 -128.81968 0 220700 -128.81968 -128.81968 -0.063636668 -0.26346703 0.19800629 -0.12544927 -128.81968 0 220800 -128.81968 -128.81968 0.039742913 0.024982398 0.082529086 0.011717256 -128.81968 0 220900 -128.81968 -128.81968 0.0081473153 -0.034607808 -0.009811251 0.068861005 -128.81968 0 221000 -128.81968 -128.81968 0.015077769 0.033163756 0.015883292 -0.0038137423 -128.81968 0 221031 -128.81968 -128.81968 -0.019826671 -0.0056531177 -0.016237481 -0.037589415 -128.81968 0 Loop time of 2.05313 on 1 procs for 1245 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.8063562 -128.819683872 -128.819683872 Force two-norm initial, final = 1.71206 0.000131499 Force max component initial, final = 1.67418 0.000105207 Final line search alpha, max atom move = 1 0.000105207 Iterations, force evaluations = 1245 2490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.539 | 1.539 | 1.539 | 0.0 | 74.96 Neigh | 0.23245 | 0.23245 | 0.23245 | 0.0 | 11.32 Comm | 0.079209 | 0.079209 | 0.079209 | 0.0 | 3.86 Output | 0.00035071 | 0.00035071 | 0.00035071 | 0.0 | 0.02 Modify | 0.0014038 | 0.0014038 | 0.0014038 | 0.0 | 0.07 Other | | 0.2007 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48451 ave 48451 max 48451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48451 Ave neighs/atom = 417.681 Neighbor list builds = 226 Dangerous builds = 135 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 221031 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 221031 -128.7168 -128.7168 188.26646 -6.6857103 -0.30063114 571.78573 -128.7168 0 221100 -128.72847 -128.72847 3.1437512 -15.791609 69.069297 -43.846435 -128.72847 0 221200 -128.72877 -128.72877 1.1724333 0.89103516 -1.4852421 4.1115069 -128.72877 0 221300 -128.72878 -128.72878 -2.4530817 -4.3417454 -4.7067131 1.6892133 -128.72878 0 221400 -128.72878 -128.72878 0.11327449 0.12521631 0.088063536 0.12654362 -128.72878 0 221500 -128.72878 -128.72878 -0.13967914 -0.13775547 -0.14289034 -0.13839161 -128.72878 0 221600 -128.72878 -128.72878 -0.15958255 -0.152675 -0.16294887 -0.16312379 -128.72878 0 221700 -128.72878 -128.72878 -0.075650915 -0.11088681 -0.18690238 0.070836444 -128.72878 0 221800 -128.72878 -128.72878 -0.0525545 -0.14415991 -0.18433743 0.17083384 -128.72878 0 221900 -128.72878 -128.72878 0.022367877 0.010765245 0.037279861 0.019058525 -128.72878 0 222000 -128.72878 -128.72878 0.0099677948 0.0046557817 0.01836333 0.006884273 -128.72878 0 222100 -128.72878 -128.72878 0.038013177 0.069502156 0.030904495 0.01363288 -128.72878 0 222200 -128.72878 -128.72878 0.0013474423 0.018844038 -0.01044157 -0.0043601422 -128.72878 0 222300 -128.72878 -128.72878 0.00017960446 -0.0001208721 -0.00024692764 0.00090661314 -128.72878 0 222310 -128.72878 -128.72878 0.00071761325 0.0014272424 0.00041885303 0.0003067443 -128.72878 0 Loop time of 2.00239 on 1 procs for 1279 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.716804149 -128.72878257 -128.72878257 Force two-norm initial, final = 1.63609 7.33356e-06 Force max component initial, final = 1.60138 3.99996e-06 Final line search alpha, max atom move = 1 3.99996e-06 Iterations, force evaluations = 1279 2558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5636 | 1.5636 | 1.5636 | 0.0 | 78.09 Neigh | 0.15895 | 0.15895 | 0.15895 | 0.0 | 7.94 Comm | 0.075148 | 0.075148 | 0.075148 | 0.0 | 3.75 Output | 0.00033569 | 0.00033569 | 0.00033569 | 0.0 | 0.02 Modify | 0.0014169 | 0.0014169 | 0.0014169 | 0.0 | 0.07 Other | | 0.2029 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48411 ave 48411 max 48411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48411 Ave neighs/atom = 417.336 Neighbor list builds = 156 Dangerous builds = 101 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 222310 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 222310 -128.63782 -128.63782 167.60366 -17.237094 1.8753113 518.17276 -128.63782 0 222400 -128.64746 -128.64746 -1.8759791 -2.9182394 -1.3651743 -1.3445236 -128.64746 0 222500 -128.64768 -128.64768 1.4918815 0.51958391 1.765444 2.1906166 -128.64768 0 222600 -128.64768 -128.64768 -0.56977669 0.065044693 -0.91762393 -0.85675083 -128.64768 0 222700 -128.64768 -128.64768 -0.01742266 -0.0053862603 -0.027216915 -0.019664806 -128.64768 0 222800 -128.64768 -128.64768 -0.0019192615 0.011942579 -0.0097347068 -0.0079656564 -128.64768 0 222900 -128.64768 -128.64768 -0.0003078803 -0.001055183 -0.00013674025 0.00026828237 -128.64768 0 223000 -128.64768 -128.64768 7.7402553e-05 6.7123918e-05 0.00010972743 5.5356309e-05 -128.64768 0 223100 -128.64768 -128.64768 -5.689667e-09 -2.6968746e-10 -8.8183103e-09 -7.9810033e-09 -128.64768 0 223138 -128.64768 -128.64768 1.7002649e-08 2.8072711e-08 4.8454788e-09 1.8089758e-08 -128.64768 0 Loop time of 1.39333 on 1 procs for 828 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.637815741 -128.64768291 -128.64768291 Force two-norm initial, final = 1.48352 9.93069e-11 Force max component initial, final = 1.45207 7.87168e-11 Final line search alpha, max atom move = 1 7.87168e-11 Iterations, force evaluations = 828 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0629 | 1.0629 | 1.0629 | 0.0 | 76.28 Neigh | 0.13425 | 0.13425 | 0.13425 | 0.0 | 9.64 Comm | 0.053432 | 0.053432 | 0.053432 | 0.0 | 3.83 Output | 0.0001986 | 0.0001986 | 0.0001986 | 0.0 | 0.01 Modify | 0.00094628 | 0.00094628 | 0.00094628 | 0.0 | 0.07 Other | | 0.1417 | | | 10.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48375 ave 48375 max 48375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48375 Ave neighs/atom = 417.026 Neighbor list builds = 126 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 223138 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 223138 -128.56995 -128.56995 147.73716 -19.36876 4.9260902 457.65416 -128.56995 0 223200 -128.57737 -128.57737 -13.226904 -21.470437 -10.821562 -7.3887114 -128.57737 0 223300 -128.57759 -128.57759 5.2435225 8.0781199 2.1363477 5.5161 -128.57759 0 223400 -128.57759 -128.57759 0.34191992 0.10155635 0.45156022 0.47264319 -128.57759 0 223500 -128.5776 -128.5776 -0.23350474 -0.65400843 -0.35221697 0.30571118 -128.5776 0 223600 -128.5776 -128.5776 0.43417249 0.4794942 0.38330884 0.43971443 -128.5776 0 223700 -128.5776 -128.5776 0.00088235899 0.041630514 0.0068700993 -0.045853536 -128.5776 0 223800 -128.5776 -128.5776 -0.058598402 -0.066702252 -0.027065977 -0.082026976 -128.5776 0 223900 -128.5776 -128.5776 -0.0026482305 6.0928763e-05 0.00011819181 -0.008123812 -128.5776 0 224000 -128.5776 -128.5776 1.6544911e-05 -0.00023083261 -0.00015012297 0.00043059032 -128.5776 0 224100 -128.5776 -128.5776 1.951576e-06 6.1560081e-06 5.047995e-06 -5.3492751e-06 -128.5776 0 224200 -128.5776 -128.5776 3.6933689e-08 -1.0341171e-07 -9.2901415e-08 3.071142e-07 -128.5776 0 224300 -128.5776 -128.5776 8.8080189e-10 -2.0801733e-09 1.7590883e-09 2.9634907e-09 -128.5776 0 224304 -128.5776 -128.5776 3.7584961e-10 1.6603094e-10 -1.3216004e-09 2.2831183e-09 -128.5776 0 Loop time of 1.86965 on 1 procs for 1166 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.569949567 -128.577597463 -128.577597463 Force two-norm initial, final = 1.3105 7.48046e-12 Force max component initial, final = 1.28317 6.40136e-12 Final line search alpha, max atom move = 1 6.40136e-12 Iterations, force evaluations = 1166 2332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4654 | 1.4654 | 1.4654 | 0.0 | 78.38 Neigh | 0.1392 | 0.1392 | 0.1392 | 0.0 | 7.45 Comm | 0.070805 | 0.070805 | 0.070805 | 0.0 | 3.79 Output | 0.00029254 | 0.00029254 | 0.00029254 | 0.0 | 0.02 Modify | 0.0013602 | 0.0013602 | 0.0013602 | 0.0 | 0.07 Other | | 0.1926 | | | 10.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48359 ave 48359 max 48359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48359 Ave neighs/atom = 416.888 Neighbor list builds = 135 Dangerous builds = 90 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 224304 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 224304 -128.51295 -128.51295 122.0887 -25.851627 4.7333057 387.38443 -128.51295 0 224400 -128.51844 -128.51844 -6.8413894 -6.6339928 6.5246798 -20.414855 -128.51844 0 224500 -128.51851 -128.51851 0.10665647 0.0073914994 0.14598373 0.16659418 -128.51851 0 224600 -128.51851 -128.51851 0.059898035 0.081305935 0.047312799 0.051075372 -128.51851 0 224700 -128.51851 -128.51851 0.0057597489 0.0016313257 0.019719382 -0.004071461 -128.51851 0 224800 -128.51851 -128.51851 -0.0057172509 -0.0057392377 -0.0036259563 -0.0077865588 -128.51851 0 224900 -128.51851 -128.51851 0.018575421 0.014025375 0.029173707 0.012527181 -128.51851 0 224931 -128.51851 -128.51851 -0.0064093509 -0.0045957564 -0.0010516825 -0.013580614 -128.51851 0 Loop time of 1.04752 on 1 procs for 627 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.512950932 -128.51850957 -128.51850957 Force two-norm initial, final = 1.11093 4.09092e-05 Force max component initial, final = 1.08668 3.80958e-05 Final line search alpha, max atom move = 1 3.80958e-05 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78214 | 0.78214 | 0.78214 | 0.0 | 74.67 Neigh | 0.12071 | 0.12071 | 0.12071 | 0.0 | 11.52 Comm | 0.040705 | 0.040705 | 0.040705 | 0.0 | 3.89 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.01 Modify | 0.00072074 | 0.00072074 | 0.00072074 | 0.0 | 0.07 Other | | 0.1031 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48263 ave 48263 max 48263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48263 Ave neighs/atom = 416.06 Neighbor list builds = 116 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 224931 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 224931 -128.46632 -128.46632 100.67394 -22.791485 5.064747 319.74854 -128.46632 0 225000 -128.47003 -128.47003 7.0290959 2.6276561 11.961178 6.4984531 -128.47003 0 225100 -128.47015 -128.47015 0.96896897 -0.83661708 5.1665581 -1.4230341 -128.47015 0 225200 -128.47015 -128.47015 0.48602421 1.3983582 0.24512816 -0.18541374 -128.47015 0 225300 -128.47015 -128.47015 0.072135461 0.23619265 -0.067469975 0.047683713 -128.47015 0 225400 -128.47015 -128.47015 0.04666705 0.022516174 0.056707149 0.060777827 -128.47015 0 225500 -128.47015 -128.47015 0.019686906 0.012564984 0.061562049 -0.015066314 -128.47015 0 225600 -128.47015 -128.47015 -0.00064001589 0.0023595409 -0.0036739435 -0.00060564512 -128.47015 0 225700 -128.47015 -128.47015 -0.00045607713 -0.00033321964 -0.00060328356 -0.00043172819 -128.47015 0 225800 -128.47015 -128.47015 2.3453408e-05 1.3989279e-05 3.0493106e-05 2.5877837e-05 -128.47015 0 225900 -128.47015 -128.47015 -9.9855988e-08 -3.413746e-07 1.5835787e-07 -1.1655124e-07 -128.47015 0 226000 -128.47015 -128.47015 2.251155e-08 2.2187406e-08 2.5296625e-08 2.005062e-08 -128.47015 0 226086 -128.47015 -128.47015 1.4422215e-08 -5.4179562e-09 2.200807e-08 2.667653e-08 -128.47015 0 Loop time of 1.97725 on 1 procs for 1155 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.466320621 -128.470149769 -128.470149769 Force two-norm initial, final = 0.917272 9.85364e-11 Force max component initial, final = 0.897329 7.48643e-11 Final line search alpha, max atom move = 1 7.48643e-11 Iterations, force evaluations = 1155 2310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4878 | 1.4878 | 1.4878 | 0.0 | 75.25 Neigh | 0.21156 | 0.21156 | 0.21156 | 0.0 | 10.70 Comm | 0.076481 | 0.076481 | 0.076481 | 0.0 | 3.87 Output | 0.00032163 | 0.00032163 | 0.00032163 | 0.0 | 0.02 Modify | 0.0013556 | 0.0013556 | 0.0013556 | 0.0 | 0.07 Other | | 0.1997 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48175 ave 48175 max 48175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48175 Ave neighs/atom = 415.302 Neighbor list builds = 198 Dangerous builds = 147 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 226086 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 226086 -128.4296 -128.4296 76.457203 -23.386237 2.4634382 250.29441 -128.4296 0 226100 -128.43154 -128.43154 21.429576 -53.98676 58.229078 60.046411 -128.43154 0 226200 -128.43198 -128.43198 -2.0825267 -3.2488813 2.5015674 -5.5002662 -128.43198 0 226300 -128.432 -128.432 -0.12856905 -0.30376127 -0.18821307 0.1062672 -128.432 0 226400 -128.432 -128.432 0.15824783 0.36597659 0.24602111 -0.13725421 -128.432 0 226500 -128.432 -128.432 -0.036650488 -0.063954763 0.0033021492 -0.049298851 -128.432 0 226600 -128.432 -128.432 -0.009483465 -0.0093085668 -0.031378007 0.012236179 -128.432 0 226700 -128.432 -128.432 -0.021618613 0.0020347994 -0.0098630196 -0.057027619 -128.432 0 226800 -128.432 -128.432 0.052848834 0.0456836 0.075503902 0.037359 -128.432 0 226900 -128.432 -128.432 0.0021450303 0.0025953792 0.00035126147 0.0034884503 -128.432 0 227000 -128.432 -128.432 5.1857979e-05 0.00011724712 1.1858935e-06 3.7140927e-05 -128.432 0 227100 -128.432 -128.432 5.9310021e-07 2.1516891e-06 2.4345279e-07 -6.1584129e-07 -128.432 0 227200 -128.432 -128.432 -2.4363384e-08 2.0413184e-07 -2.2124323e-07 -5.5978764e-08 -128.432 0 227247 -128.432 -128.432 1.0831958e-09 -2.5902218e-09 1.0476965e-09 4.7921127e-09 -128.432 0 Loop time of 1.86869 on 1 procs for 1161 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.429597839 -128.431998979 -128.431998979 Force two-norm initial, final = 0.719446 2.31366e-11 Force max component initial, final = 0.70267 1.34533e-11 Final line search alpha, max atom move = 1 1.34533e-11 Iterations, force evaluations = 1161 2322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4702 | 1.4702 | 1.4702 | 0.0 | 78.68 Neigh | 0.13173 | 0.13173 | 0.13173 | 0.0 | 7.05 Comm | 0.070651 | 0.070651 | 0.070651 | 0.0 | 3.78 Output | 0.00027466 | 0.00027466 | 0.00027466 | 0.0 | 0.01 Modify | 0.0013535 | 0.0013535 | 0.0013535 | 0.0 | 0.07 Other | | 0.1945 | | | 10.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48183 ave 48183 max 48183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48183 Ave neighs/atom = 415.371 Neighbor list builds = 122 Dangerous builds = 81 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 227247 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 227247 -128.40235 -128.40235 55.479152 -19.050653 0.72550391 184.7626 -128.40235 0 227300 -128.40363 -128.40363 -8.2636338 1.3450181 -34.938627 8.8027073 -128.40363 0 227400 -128.40369 -128.40369 -0.67428248 0.52632354 -1.188472 -1.360699 -128.40369 0 227500 -128.40369 -128.40369 -0.11994707 0.15416711 -0.30504977 -0.20895854 -128.40369 0 227600 -128.40369 -128.40369 0.077406751 1.9848668 0.14066885 -1.8933154 -128.40369 0 227700 -128.40369 -128.40369 -0.032337641 0.051619828 -0.046985641 -0.10164711 -128.40369 0 227800 -128.40369 -128.40369 -0.0023696235 -0.0033958775 -0.00083482514 -0.0028781679 -128.40369 0 227873 -128.40369 -128.40369 0.0030316272 0.0031298278 0.0013026885 0.0046623653 -128.40369 0 Loop time of 1.03893 on 1 procs for 626 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.402353849 -128.403687519 -128.403687519 Force two-norm initial, final = 0.531655 1.62269e-05 Force max component initial, final = 0.518848 1.30928e-05 Final line search alpha, max atom move = 1 1.30928e-05 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79507 | 0.79507 | 0.79507 | 0.0 | 76.53 Neigh | 0.096955 | 0.096955 | 0.096955 | 0.0 | 9.33 Comm | 0.040023 | 0.040023 | 0.040023 | 0.0 | 3.85 Output | 0.00016069 | 0.00016069 | 0.00016069 | 0.0 | 0.02 Modify | 0.00074005 | 0.00074005 | 0.00074005 | 0.0 | 0.07 Other | | 0.106 | | | 10.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48191 ave 48191 max 48191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48191 Ave neighs/atom = 415.44 Neighbor list builds = 92 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 227873 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 227873 -128.38414 -128.38414 38.180685 -12.282853 2.0293731 124.79554 -128.38414 0 227900 -128.38468 -128.38468 -11.732769 -30.918853 23.246495 -27.525948 -128.38468 0 228000 -128.38474 -128.38474 0.032521018 1.646719 -3.2750541 1.7258981 -128.38474 0 228100 -128.38475 -128.38475 0.055855906 -0.056075785 -0.081218057 0.30486156 -128.38475 0 228200 -128.38475 -128.38475 -0.16719734 -0.2066179 -0.22304865 -0.071925465 -128.38475 0 228300 -128.38475 -128.38475 0.23884028 0.33743523 0.16355163 0.21553398 -128.38475 0 228400 -128.38475 -128.38475 0.024472775 0.012225859 0.033754883 0.027437582 -128.38475 0 228500 -128.38475 -128.38475 0.028759797 0.026321821 0.034753232 0.025204336 -128.38475 0 228600 -128.38475 -128.38475 -0.033861631 -0.030490332 -0.037956261 -0.033138302 -128.38475 0 228651 -128.38475 -128.38475 0.0002638687 0.0015807969 0.0010555449 -0.0018447357 -128.38475 0 Loop time of 1.23094 on 1 procs for 778 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.384138823 -128.384746483 -128.384746483 Force two-norm initial, final = 0.358828 8.20048e-06 Force max component initial, final = 0.350523 5.18147e-06 Final line search alpha, max atom move = 1 5.18147e-06 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97572 | 0.97572 | 0.97572 | 0.0 | 79.27 Neigh | 0.079025 | 0.079025 | 0.079025 | 0.0 | 6.42 Comm | 0.046148 | 0.046148 | 0.046148 | 0.0 | 3.75 Output | 0.00021482 | 0.00021482 | 0.00021482 | 0.0 | 0.02 Modify | 0.000916 | 0.000916 | 0.000916 | 0.0 | 0.07 Other | | 0.1289 | | | 10.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48207 ave 48207 max 48207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48207 Ave neighs/atom = 415.578 Neighbor list builds = 72 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 228651 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 228651 -128.37473 -128.37473 20.205046 -4.44631 1.7276903 63.333757 -128.37473 0 228700 -128.37488 -128.37488 -1.3701675 1.5223429 -6.1208102 0.48796474 -128.37488 0 228800 -128.37489 -128.37489 -0.19100686 0.066932631 -0.42398616 -0.21596706 -128.37489 0 228900 -128.37489 -128.37489 -0.025191837 0.15841408 -0.18902463 -0.044964966 -128.37489 0 229000 -128.37489 -128.37489 -0.013041108 -0.057854082 -0.014611195 0.033341952 -128.37489 0 229100 -128.37489 -128.37489 0.0081771721 -0.019525544 0.020830305 0.023226755 -128.37489 0 229200 -128.37489 -128.37489 0.0025411251 0.0068544121 0.00045063914 0.00031832399 -128.37489 0 229216 -128.37489 -128.37489 0.0086927194 0.011608794 0.0081605205 0.0063088436 -128.37489 0 Loop time of 0.859553 on 1 procs for 565 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.374728091 -128.374891293 -128.374891293 Force two-norm initial, final = 0.18185 4.74993e-05 Force max component initial, final = 0.177917 3.2614e-05 Final line search alpha, max atom move = 1 3.2614e-05 Iterations, force evaluations = 565 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69906 | 0.69906 | 0.69906 | 0.0 | 81.33 Neigh | 0.036517 | 0.036517 | 0.036517 | 0.0 | 4.25 Comm | 0.031756 | 0.031756 | 0.031756 | 0.0 | 3.69 Output | 0.0001545 | 0.0001545 | 0.0001545 | 0.0 | 0.02 Modify | 0.00062132 | 0.00062132 | 0.00062132 | 0.0 | 0.07 Other | | 0.09145 | | | 10.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48215 ave 48215 max 48215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48215 Ave neighs/atom = 415.647 Neighbor list builds = 38 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 229216 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 229216 -128.37405 -128.37405 3.5969676 2.1092643 0.80824119 7.8733974 -128.37405 0 229300 -128.37405 -128.37405 0.14685395 0.14493002 0.34246236 -0.046830518 -128.37405 0 229400 -128.37405 -128.37405 0.0078672439 0.010260428 -0.02765989 0.041001194 -128.37405 0 229500 -128.37405 -128.37405 -0.011122324 -0.032495452 0.0094595901 -0.010331109 -128.37405 0 229600 -128.37405 -128.37405 0.00058481356 0.00023911456 -0.0010902732 0.0026055993 -128.37405 0 229700 -128.37405 -128.37405 0.00011242412 -0.0016821367 0.0015448364 0.00047457269 -128.37405 0 229800 -128.37405 -128.37405 1.6906725e-07 1.5044385e-06 -2.7020025e-06 1.7047657e-06 -128.37405 0 229900 -128.37405 -128.37405 -1.6411645e-08 -7.0770732e-09 -5.7049249e-10 -4.158737e-08 -128.37405 0 229971 -128.37405 -128.37405 -2.0995318e-08 -3.8883933e-08 -4.8401832e-08 2.4299811e-08 -128.37405 0 Loop time of 1.0754 on 1 procs for 755 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.374051993 -128.374053789 -128.374053789 Force two-norm initial, final = 0.0232472 1.88377e-10 Force max component initial, final = 0.0221196 1.35982e-10 Final line search alpha, max atom move = 1 1.35982e-10 Iterations, force evaluations = 755 1510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91024 | 0.91024 | 0.91024 | 0.0 | 84.64 Neigh | 0.0074265 | 0.0074265 | 0.0074265 | 0.0 | 0.69 Comm | 0.038785 | 0.038785 | 0.038785 | 0.0 | 3.61 Output | 0.00016165 | 0.00016165 | 0.00016165 | 0.0 | 0.02 Modify | 0.00079179 | 0.00079179 | 0.00079179 | 0.0 | 0.07 Other | | 0.118 | | | 10.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48207 ave 48207 max 48207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48207 Ave neighs/atom = 415.578 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 229971 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 229971 -128.38207 -128.38207 -16.604177 3.3949827 -1.6864339 -51.521079 -128.38207 0 230000 -128.38217 -128.38217 4.3955971 1.9005857 4.1731012 7.1131044 -128.38217 0 230100 -128.38218 -128.38218 0.021879028 -0.047436112 0.10707915 0.005994042 -128.38218 0 230200 -128.38218 -128.38218 -0.021469636 -0.024135642 -0.058737453 0.018464187 -128.38218 0 230300 -128.38218 -128.38218 -0.00097192384 -0.015866233 0.016411528 -0.0034610666 -128.38218 0 230335 -128.38218 -128.38218 0.0087418886 0.0097970078 0.0090038172 0.0074248407 -128.38218 0 Loop time of 0.595757 on 1 procs for 364 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.382067401 -128.382176407 -128.382176407 Force two-norm initial, final = 0.147817 4.66585e-05 Force max component initial, final = 0.144746 2.75223e-05 Final line search alpha, max atom move = 1 2.75223e-05 Iterations, force evaluations = 364 728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46862 | 0.46862 | 0.46862 | 0.0 | 78.66 Neigh | 0.041228 | 0.041228 | 0.041228 | 0.0 | 6.92 Comm | 0.022346 | 0.022346 | 0.022346 | 0.0 | 3.75 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.02 Modify | 0.00045538 | 0.00045538 | 0.00045538 | 0.0 | 0.08 Other | | 0.06301 | | | 10.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48199 ave 48199 max 48199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48199 Ave neighs/atom = 415.509 Neighbor list builds = 42 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 230335 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 230335 -128.39883 -128.39883 -32.710958 10.494888 -1.6816971 -106.94607 -128.39883 0 230400 -128.3993 -128.3993 -1.1078506 -0.65522665 2.4390984 -5.1074235 -128.3993 0 230500 -128.39931 -128.39931 0.18107899 -1.3417468 2.82863 -0.94364621 -128.39931 0 230600 -128.39931 -128.39931 -0.0082208552 -0.013793941 -0.014555599 0.0036869741 -128.39931 0 230700 -128.39931 -128.39931 -0.031617517 -0.0046556279 -0.057869299 -0.032327625 -128.39931 0 230800 -128.39931 -128.39931 0.00082726358 -0.002274871 -0.0047546873 0.009511349 -128.39931 0 230900 -128.39931 -128.39931 3.8034267e-05 -3.0817436e-06 -6.0167344e-05 0.00017735189 -128.39931 0 230961 -128.39931 -128.39931 -0.00088480915 -0.0012152735 -0.00035990639 -0.0010792476 -128.39931 0 Loop time of 0.974946 on 1 procs for 626 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.39883486 -128.39931438 -128.39931438 Force two-norm initial, final = 0.307501 4.74806e-06 Force max component initial, final = 0.30044 3.41353e-06 Final line search alpha, max atom move = 1 3.41353e-06 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76157 | 0.76157 | 0.76157 | 0.0 | 78.11 Neigh | 0.075517 | 0.075517 | 0.075517 | 0.0 | 7.75 Comm | 0.037032 | 0.037032 | 0.037032 | 0.0 | 3.80 Output | 0.00016332 | 0.00016332 | 0.00016332 | 0.0 | 0.02 Modify | 0.00073552 | 0.00073552 | 0.00073552 | 0.0 | 0.08 Other | | 0.09993 | | | 10.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48199 ave 48199 max 48199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48199 Ave neighs/atom = 415.509 Neighbor list builds = 77 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 230961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 230961 -128.42462 -128.42462 -49.806236 13.676864 -1.8739401 -161.22163 -128.42462 0 231000 -128.42564 -128.42564 5.6325949 -6.1821542 -1.0346619 24.114601 -128.42564 0 231100 -128.42573 -128.42573 0.45887105 3.3373313 -0.32647021 -1.6342479 -128.42573 0 231200 -128.42573 -128.42573 -0.25110454 -0.50608485 -0.039906385 -0.20732237 -128.42573 0 231300 -128.42573 -128.42573 5.6560516e-05 0.0058560569 0.0083746528 -0.014061028 -128.42573 0 231371 -128.42573 -128.42573 0.0041616943 0.0075076471 0.0012710979 0.003706338 -128.42573 0 Loop time of 0.74616 on 1 procs for 410 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.424617486 -128.425732698 -128.425732698 Force two-norm initial, final = 0.463031 2.41641e-05 Force max component initial, final = 0.452854 2.10835e-05 Final line search alpha, max atom move = 1 2.10835e-05 Iterations, force evaluations = 410 820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52099 | 0.52099 | 0.52099 | 0.0 | 69.82 Neigh | 0.12385 | 0.12385 | 0.12385 | 0.0 | 16.60 Comm | 0.03037 | 0.03037 | 0.03037 | 0.0 | 4.07 Output | 0.00010443 | 0.00010443 | 0.00010443 | 0.0 | 0.01 Modify | 0.00050926 | 0.00050926 | 0.00050926 | 0.0 | 0.07 Other | | 0.07034 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48199 ave 48199 max 48199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48199 Ave neighs/atom = 415.509 Neighbor list builds = 124 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 231371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 231371 -128.45981 -128.45981 -67.61445 16.480782 -3.451508 -215.87262 -128.45981 0 231400 -128.46156 -128.46156 13.931548 22.137296 16.422676 3.2346731 -128.46156 0 231500 -128.46182 -128.46182 1.0387803 1.1803291 1.5974372 0.33857467 -128.46182 0 231600 -128.46184 -128.46184 0.017233551 -0.25854151 0.71956974 -0.40932758 -128.46184 0 231700 -128.46184 -128.46184 -0.075612052 -0.065892772 -0.16134041 0.00039702057 -128.46184 0 231800 -128.46184 -128.46184 0.016930299 -0.001510577 0.027049821 0.025251653 -128.46184 0 231900 -128.46184 -128.46184 -0.00025217328 -0.00019213165 -0.00041830457 -0.00014608362 -128.46184 0 232000 -128.46184 -128.46184 -7.7431269e-06 -1.1474113e-05 9.7669163e-06 -2.1522183e-05 -128.46184 0 232100 -128.46184 -128.46184 1.4815055e-07 1.4409706e-07 1.6872378e-07 1.3163081e-07 -128.46184 0 232162 -128.46184 -128.46184 8.3965088e-10 6.9609478e-09 -1.5178717e-08 1.0736722e-08 -128.46184 0 Loop time of 1.3475 on 1 procs for 791 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.459809284 -128.461840436 -128.461840436 Force two-norm initial, final = 0.619512 5.70106e-11 Force max component initial, final = 0.606239 4.26161e-11 Final line search alpha, max atom move = 1 4.26161e-11 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0139 | 1.0139 | 1.0139 | 0.0 | 75.24 Neigh | 0.14333 | 0.14333 | 0.14333 | 0.0 | 10.64 Comm | 0.052597 | 0.052597 | 0.052597 | 0.0 | 3.90 Output | 0.00023603 | 0.00023603 | 0.00023603 | 0.0 | 0.02 Modify | 0.00091195 | 0.00091195 | 0.00091195 | 0.0 | 0.07 Other | | 0.1365 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48175 ave 48175 max 48175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48175 Ave neighs/atom = 415.302 Neighbor list builds = 136 Dangerous builds = 97 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 232162 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 232162 -128.50488 -128.50488 -83.235205 20.344893 -3.411404 -266.63911 -128.50488 0 232200 -128.5078 -128.5078 -3.3204886 5.0393166 -6.4169763 -8.5838061 -128.5078 0 232300 -128.50808 -128.50808 -3.0866676 -4.3003938 -2.9699308 -1.9896783 -128.50808 0 232400 -128.50808 -128.50808 0.30987305 1.1167454 -0.081789141 -0.10533709 -128.50808 0 232500 -128.50808 -128.50808 0.0079851587 0.025322991 0.013047649 -0.014415164 -128.50808 0 232600 -128.50808 -128.50808 -0.0058385815 -0.0017999988 -0.0053549093 -0.010360836 -128.50808 0 232700 -128.50808 -128.50808 -0.00023487121 -0.00017191065 -0.00042446519 -0.00010823778 -128.50808 0 232800 -128.50808 -128.50808 -6.5610541e-06 -8.5425096e-06 -3.3931297e-05 2.2790644e-05 -128.50808 0 232900 -128.50808 -128.50808 5.782004e-08 -1.0116621e-06 3.2922569e-06 -2.1071346e-06 -128.50808 0 233000 -128.50808 -128.50808 3.3046313e-09 2.0904731e-09 9.4723617e-10 6.8761845e-09 -128.50808 0 233014 -128.50808 -128.50808 8.7630052e-09 2.6248608e-08 2.3812911e-08 -2.3772503e-08 -128.50808 0 Loop time of 1.38752 on 1 procs for 852 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.504883215 -128.508080837 -128.508080837 Force two-norm initial, final = 0.765346 1.19895e-10 Force max component initial, final = 0.7486 7.36664e-11 Final line search alpha, max atom move = 1 7.36664e-11 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0836 | 1.0836 | 1.0836 | 0.0 | 78.10 Neigh | 0.10452 | 0.10452 | 0.10452 | 0.0 | 7.53 Comm | 0.052589 | 0.052589 | 0.052589 | 0.0 | 3.79 Output | 0.00021505 | 0.00021505 | 0.00021505 | 0.0 | 0.02 Modify | 0.00097752 | 0.00097752 | 0.00097752 | 0.0 | 0.07 Other | | 0.1456 | | | 10.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48263 ave 48263 max 48263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48263 Ave neighs/atom = 416.06 Neighbor list builds = 105 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 233014 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 233014 -128.56027 -128.56027 -101.76388 19.242562 -4.802722 -319.73147 -128.56027 0 233100 -128.56481 -128.56481 -1.1762725 -1.5410909 -1.6203932 -0.3673332 -128.56481 0 233200 -128.56493 -128.56493 0.18983159 0.4845755 0.13757581 -0.052656528 -128.56493 0 233300 -128.56494 -128.56494 0.89847898 0.97685961 0.44092259 1.2776547 -128.56494 0 233400 -128.56494 -128.56494 -0.0124248 -0.013772586 -0.0045020094 -0.018999803 -128.56494 0 233427 -128.56494 -128.56494 0.00021396135 -0.026759052 0.025791919 0.0016090169 -128.56494 0 Loop time of 0.802784 on 1 procs for 413 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.56027198 -128.564937648 -128.564937648 Force two-norm initial, final = 0.91659 0.000105043 Force max component initial, final = 0.897353 7.50672e-05 Final line search alpha, max atom move = 1 7.50672e-05 Iterations, force evaluations = 413 826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53558 | 0.53558 | 0.53558 | 0.0 | 66.72 Neigh | 0.16072 | 0.16072 | 0.16072 | 0.0 | 20.02 Comm | 0.033358 | 0.033358 | 0.033358 | 0.0 | 4.16 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.01 Modify | 0.00046682 | 0.00046682 | 0.00046682 | 0.0 | 0.06 Other | | 0.07257 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48311 ave 48311 max 48311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48311 Ave neighs/atom = 416.474 Neighbor list builds = 157 Dangerous builds = 103 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 233427 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 233427 -128.62637 -128.62637 -118.14926 18.250968 -4.0640849 -368.63466 -128.62637 0 233500 -128.63243 -128.63243 16.005844 3.9877886 5.4632838 38.56646 -128.63243 0 233600 -128.6327 -128.6327 -0.99208972 -2.4821428 4.133156 -4.6272824 -128.6327 0 233700 -128.63272 -128.63272 -0.1774899 -0.048077535 0.33307842 -0.81747057 -128.63272 0 233800 -128.63272 -128.63272 0.033851383 0.26715713 -0.3620475 0.19644451 -128.63272 0 233900 -128.63272 -128.63272 -0.0057767803 -0.10985132 0.044496884 0.048024097 -128.63272 0 234000 -128.63272 -128.63272 0.0077409107 0.046043807 -0.0045860596 -0.018235015 -128.63272 0 234100 -128.63272 -128.63272 -0.011476909 0.010167484 0.0052425398 -0.04984075 -128.63272 0 234200 -128.63272 -128.63272 0.00078183084 -0.0199386 0.014336486 0.0079476073 -128.63272 0 234300 -128.63272 -128.63272 2.4886703e-06 6.1860747e-05 9.8752202e-06 -6.4269956e-05 -128.63272 0 234400 -128.63272 -128.63272 8.5167535e-07 -2.9753077e-07 -9.6178476e-07 3.8143416e-06 -128.63272 0 234409 -128.63272 -128.63272 -5.7444147e-07 -6.3998001e-07 -2.772263e-07 -8.0611811e-07 -128.63272 0 Loop time of 1.69517 on 1 procs for 982 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.626371302 -128.632719713 -128.632719713 Force two-norm initial, final = 1.05612 4.7447e-09 Force max component initial, final = 1.03418 2.26152e-09 Final line search alpha, max atom move = 1 2.26152e-09 Iterations, force evaluations = 982 1964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2676 | 1.2676 | 1.2676 | 0.0 | 74.78 Neigh | 0.18833 | 0.18833 | 0.18833 | 0.0 | 11.11 Comm | 0.066407 | 0.066407 | 0.066407 | 0.0 | 3.92 Output | 0.00025702 | 0.00025702 | 0.00025702 | 0.0 | 0.02 Modify | 0.0011785 | 0.0011785 | 0.0011785 | 0.0 | 0.07 Other | | 0.1714 | | | 10.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48327 ave 48327 max 48327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48327 Ave neighs/atom = 416.612 Neighbor list builds = 178 Dangerous builds = 124 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 234409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 234409 -128.70328 -128.70328 -134.83313 13.046285 -3.8091052 -413.73658 -128.70328 0 234500 -128.71122 -128.71122 -8.806706 -12.441131 -9.2802535 -4.6987335 -128.71122 0 234600 -128.71149 -128.71149 -1.01903 -1.1166867 -1.6075891 -0.33281406 -128.71149 0 234700 -128.71149 -128.71149 -0.13433732 -0.26778003 -0.059469138 -0.075762779 -128.71149 0 234800 -128.71149 -128.71149 0.0016115685 -0.24105488 0.12058262 0.12530697 -128.71149 0 234900 -128.71149 -128.71149 -0.0012990247 -0.0032837208 -0.0021420699 0.0015287166 -128.71149 0 235000 -128.71149 -128.71149 0.00031940574 0.00030591179 0.00034548757 0.00030681785 -128.71149 0 235100 -128.71149 -128.71149 0.0005282953 0.00039667497 -6.4648906e-05 0.0012528598 -128.71149 0 235200 -128.71149 -128.71149 -6.0640598e-08 -1.3144343e-07 2.7737717e-08 -7.8216078e-08 -128.71149 0 235300 -128.71149 -128.71149 -3.234245e-09 -4.1791736e-09 -7.2524206e-09 1.7288592e-09 -128.71149 0 235353 -128.71149 -128.71149 1.9955204e-11 -3.2073917e-11 -2.6857398e-10 3.6051351e-10 -128.71149 0 Loop time of 1.58674 on 1 procs for 944 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.703278021 -128.711493262 -128.711493262 Force two-norm initial, final = 1.18444 1.7798e-12 Force max component initial, final = 1.16016 1.01093e-12 Final line search alpha, max atom move = 1 1.01093e-12 Iterations, force evaluations = 944 1888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.171 | 1.171 | 1.171 | 0.0 | 73.80 Neigh | 0.19641 | 0.19641 | 0.19641 | 0.0 | 12.38 Comm | 0.063009 | 0.063009 | 0.063009 | 0.0 | 3.97 Output | 0.00025606 | 0.00025606 | 0.00025606 | 0.0 | 0.02 Modify | 0.0010726 | 0.0010726 | 0.0010726 | 0.0 | 0.07 Other | | 0.155 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48351 ave 48351 max 48351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48351 Ave neighs/atom = 416.819 Neighbor list builds = 207 Dangerous builds = 164 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 235353 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 235353 -128.7905 -128.7905 -147.0226 8.235197 0.2740977 -449.57709 -128.7905 0 235400 -128.79975 -128.79975 9.0307494 -12.610708 23.286368 16.416588 -128.79975 0 235500 -128.80042 -128.80042 0.41500303 -0.016940328 0.78596698 0.47598245 -128.80042 0 235600 -128.80043 -128.80043 -0.019766989 0.31704244 -0.46789481 0.091551402 -128.80043 0 235700 -128.80043 -128.80043 0.30030474 0.76899422 -0.21779323 0.34971323 -128.80043 0 235800 -128.80043 -128.80043 0.015871364 0.079893483 0.2002975 -0.2325769 -128.80043 0 235900 -128.80043 -128.80043 -0.012034143 0.0086741177 0.0032835158 -0.048060062 -128.80043 0 236000 -128.80043 -128.80043 0.0018617481 0.0068025471 -4.1390643e-05 -0.0011759121 -128.80043 0 236100 -128.80043 -128.80043 -0.0010758048 -0.0010995464 -0.0002995348 -0.0018283331 -128.80043 0 236200 -128.80043 -128.80043 -0.00024119619 -0.0014077124 0.0015689754 -0.00088485161 -128.80043 0 236300 -128.80043 -128.80043 -0.00014772898 -0.00016926061 -4.0320746e-05 -0.00023360558 -128.80043 0 236400 -128.80043 -128.80043 -5.0249714e-07 -1.0951379e-06 -1.1298715e-06 7.1751795e-07 -128.80043 0 236500 -128.80043 -128.80043 1.1084672e-09 -1.7529107e-10 9.357207e-10 2.564972e-09 -128.80043 0 236595 -128.80043 -128.80043 1.1032648e-09 3.1795359e-09 -7.637948e-10 8.9405337e-10 -128.80043 0 Loop time of 1.98583 on 1 procs for 1242 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.790500396 -128.800429562 -128.800429562 Force two-norm initial, final = 1.28668 1.43705e-11 Force max component initial, final = 1.25998 8.90494e-12 Final line search alpha, max atom move = 1 8.90494e-12 Iterations, force evaluations = 1242 2484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5647 | 1.5647 | 1.5647 | 0.0 | 78.80 Neigh | 0.13667 | 0.13667 | 0.13667 | 0.0 | 6.88 Comm | 0.075396 | 0.075396 | 0.075396 | 0.0 | 3.80 Output | 0.00031328 | 0.00031328 | 0.00031328 | 0.0 | 0.02 Modify | 0.001425 | 0.001425 | 0.001425 | 0.0 | 0.07 Other | | 0.2073 | | | 10.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48405 ave 48405 max 48405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48405 Ave neighs/atom = 417.284 Neighbor list builds = 138 Dangerous builds = 105 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 236595 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 236595 -128.88594 -128.88594 -157.43652 -4.5753351 4.8387377 -472.57296 -128.88594 0 236600 -128.89329 -128.89329 -51.076351 26.803062 32.735047 -212.76716 -128.89329 0 236700 -128.89701 -128.89701 -5.63852 -9.3247368 6.4782144 -14.069038 -128.89701 0 236800 -128.89714 -128.89714 1.9349056 1.7567697 3.7210898 0.32685733 -128.89714 0 236900 -128.89714 -128.89714 -0.03123418 0.0026843978 -0.059310909 -0.037076029 -128.89714 0 237000 -128.89714 -128.89714 -0.069358807 -0.091938202 0.022735852 -0.13887407 -128.89714 0 237081 -128.89714 -128.89714 0.00051731496 0.0027785156 0.00089219441 -0.0021187651 -128.89714 0 Loop time of 0.924617 on 1 procs for 486 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.885941924 -128.897141949 -128.897141949 Force two-norm initial, final = 1.35248 1.82329e-05 Force max component initial, final = 1.32367 7.77712e-06 Final line search alpha, max atom move = 1 7.77712e-06 Iterations, force evaluations = 486 972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61768 | 0.61768 | 0.61768 | 0.0 | 66.80 Neigh | 0.18473 | 0.18473 | 0.18473 | 0.0 | 19.98 Comm | 0.03832 | 0.03832 | 0.03832 | 0.0 | 4.14 Output | 0.00017524 | 0.00017524 | 0.00017524 | 0.0 | 0.02 Modify | 0.00057292 | 0.00057292 | 0.00057292 | 0.0 | 0.06 Other | | 0.08313 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48411 ave 48411 max 48411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48411 Ave neighs/atom = 417.336 Neighbor list builds = 174 Dangerous builds = 119 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 237081 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 237081 -128.9852 -128.9852 -160.09235 -20.518475 12.40821 -472.16679 -128.9852 0 237100 -128.99484 -128.99484 31.770463 54.524393 39.015419 1.7715758 -128.99484 0 237200 -128.99641 -128.99641 1.0626429 4.7157648 -2.0526127 0.52477668 -128.99641 0 237300 -128.9966 -128.9966 0.19799344 0.29552698 0.22282464 0.07562871 -128.9966 0 237400 -128.9966 -128.9966 -0.062235952 -0.042965975 -0.061611828 -0.082130054 -128.9966 0 237500 -128.9966 -128.9966 -0.0069707093 -0.012933793 -0.090278641 0.082300306 -128.9966 0 237600 -128.9966 -128.9966 -0.0020556807 -0.0013539702 -0.002735371 -0.0020777009 -128.9966 0 237700 -128.9966 -128.9966 -6.5814705e-06 -3.5195211e-05 -3.2694675e-05 4.8145475e-05 -128.9966 0 237800 -128.9966 -128.9966 -6.4215555e-09 -1.1872622e-07 -1.6632514e-07 2.657867e-07 -128.9966 0 237833 -128.9966 -128.9966 7.1347629e-09 -2.0572625e-07 8.7711849e-08 1.3941869e-07 -128.9966 0 Loop time of 1.34596 on 1 procs for 752 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.98519701 -128.996597406 -128.996597406 Force two-norm initial, final = 1.35301 8.65343e-10 Force max component initial, final = 1.32176 5.755e-10 Final line search alpha, max atom move = 1 5.755e-10 Iterations, force evaluations = 752 1504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97224 | 0.97224 | 0.97224 | 0.0 | 72.23 Neigh | 0.18752 | 0.18752 | 0.18752 | 0.0 | 13.93 Comm | 0.053898 | 0.053898 | 0.053898 | 0.0 | 4.00 Output | 0.00019217 | 0.00019217 | 0.00019217 | 0.0 | 0.01 Modify | 0.00084424 | 0.00084424 | 0.00084424 | 0.0 | 0.06 Other | | 0.1313 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48411 ave 48411 max 48411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48411 Ave neighs/atom = 417.336 Neighbor list builds = 182 Dangerous builds = 135 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 237833 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 237833 -129.08065 -129.08065 -152.1192 -41.475164 23.590443 -438.47289 -129.08065 0 237900 -129.09013 -129.09013 1.7381081 10.273762 0.65136904 -5.710807 -129.09013 0 238000 -129.09055 -129.09055 0.11350187 5.4662196 4.1640018 -9.2897158 -129.09055 0 238100 -129.09057 -129.09057 -0.38088152 -0.76921705 0.17043883 -0.54386634 -129.09057 0 238200 -129.09057 -129.09057 0.1111513 0.2512326 0.026635519 0.055585797 -129.09057 0 238300 -129.09057 -129.09057 -0.12209128 -0.12775316 -0.12985214 -0.10866853 -129.09057 0 238400 -129.09057 -129.09057 0.046499698 0.045029179 -0.0085152525 0.10298517 -129.09057 0 238500 -129.09057 -129.09057 0.067791201 0.10404106 0.057010123 0.04232242 -129.09057 0 238600 -129.09057 -129.09057 0.005070328 0.0039273711 0.0099443647 0.0013392484 -129.09057 0 238700 -129.09057 -129.09057 0.00088092733 0.0018924089 0.00051108218 0.00023929088 -129.09057 0 238800 -129.09057 -129.09057 7.6677597e-07 -3.0901652e-06 9.1991611e-06 -3.8086679e-06 -129.09057 0 238900 -129.09057 -129.09057 1.6495285e-05 -8.665652e-06 4.0566319e-05 1.7585187e-05 -129.09057 0 238949 -129.09057 -129.09057 -6.0597893e-09 -4.8556325e-08 -1.2646295e-07 1.568399e-07 -129.09057 0 Loop time of 1.84635 on 1 procs for 1116 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.080654335 -129.090569849 -129.090569849 Force two-norm initial, final = 1.26202 6.25212e-10 Force max component initial, final = 1.22673 4.38839e-10 Final line search alpha, max atom move = 1 4.38839e-10 Iterations, force evaluations = 1116 2232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.413 | 1.413 | 1.413 | 0.0 | 76.53 Neigh | 0.17068 | 0.17068 | 0.17068 | 0.0 | 9.24 Comm | 0.071281 | 0.071281 | 0.071281 | 0.0 | 3.86 Output | 0.0003562 | 0.0003562 | 0.0003562 | 0.0 | 0.02 Modify | 0.0013196 | 0.0013196 | 0.0013196 | 0.0 | 0.07 Other | | 0.1897 | | | 10.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48481 ave 48481 max 48481 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48481 Ave neighs/atom = 417.94 Neighbor list builds = 164 Dangerous builds = 110 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 238949 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 238949 -129.161 -129.161 -125.67454 -63.440443 41.789225 -355.37239 -129.161 0 239000 -129.16716 -129.16716 -1.3128342 17.899071 -29.519485 7.6819106 -129.16716 0 239100 -129.16751 -129.16751 -0.27610606 -0.32785604 -0.17749472 -0.32296742 -129.16751 0 239200 -129.16752 -129.16752 0.058027302 0.30867545 -0.05468593 -0.079907615 -129.16752 0 239300 -129.16752 -129.16752 -0.011882188 -0.012125262 -0.0041211962 -0.019400105 -129.16752 0 239400 -129.16752 -129.16752 -0.045090757 0.056110615 -0.021437391 -0.1699455 -129.16752 0 239500 -129.16752 -129.16752 -1.0120743e-05 1.6519731e-05 8.0744725e-06 -5.4956432e-05 -129.16752 0 239600 -129.16752 -129.16752 -8.6205057e-06 3.9156552e-06 -2.6602114e-05 -3.1750585e-06 -129.16752 0 239700 -129.16752 -129.16752 2.4680414e-08 5.5488661e-08 1.851226e-09 1.6701356e-08 -129.16752 0 239713 -129.16752 -129.16752 7.283959e-09 1.6538938e-07 -1.0258321e-07 -4.09543e-08 -129.16752 0 Loop time of 1.32233 on 1 procs for 764 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.161004324 -129.167516008 -129.167516008 Force two-norm initial, final = 1.03939 5.60631e-10 Force max component initial, final = 0.993719 4.62278e-10 Final line search alpha, max atom move = 1 4.62278e-10 Iterations, force evaluations = 764 1528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98567 | 0.98567 | 0.98567 | 0.0 | 74.54 Neigh | 0.15053 | 0.15053 | 0.15053 | 0.0 | 11.38 Comm | 0.051827 | 0.051827 | 0.051827 | 0.0 | 3.92 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.01 Modify | 0.00093579 | 0.00093579 | 0.00093579 | 0.0 | 0.07 Other | | 0.1332 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48489 ave 48489 max 48489 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48489 Ave neighs/atom = 418.009 Neighbor list builds = 146 Dangerous builds = 113 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 239713 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 239713 -129.21322 -129.21322 -82.810536 -84.617487 62.497896 -226.31202 -129.21322 0 239800 -129.21576 -129.21576 -1.6981587 0.74449038 -6.5506735 0.71170717 -129.21576 0 239900 -129.2158 -129.2158 0.060451951 -0.0026341115 -0.0337983 0.21778827 -129.2158 0 240000 -129.2158 -129.2158 -0.075208713 -0.30480973 0.0024017689 0.076781819 -129.2158 0 240100 -129.2158 -129.2158 -2.376724e-05 8.1287429e-05 0.00016038436 -0.00031297351 -129.2158 0 240200 -129.2158 -129.2158 -3.3675778e-06 -3.2155001e-06 -3.8650058e-06 -3.0222274e-06 -129.2158 0 240300 -129.2158 -129.2158 1.5746229e-08 2.8038033e-08 3.8276854e-08 -1.9076201e-08 -129.2158 0 240328 -129.2158 -129.2158 2.3687767e-08 1.8400183e-08 1.6779218e-08 3.5883901e-08 -129.2158 0 Loop time of 1.06081 on 1 procs for 615 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.213217098 -129.215803608 -129.215803608 Force two-norm initial, final = 0.711477 1.22728e-10 Force max component initial, final = 0.632577 1.00307e-10 Final line search alpha, max atom move = 1 1.00307e-10 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77525 | 0.77525 | 0.77525 | 0.0 | 73.08 Neigh | 0.13972 | 0.13972 | 0.13972 | 0.0 | 13.17 Comm | 0.041728 | 0.041728 | 0.041728 | 0.0 | 3.93 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.01 Modify | 0.00071955 | 0.00071955 | 0.00071955 | 0.0 | 0.07 Other | | 0.1032 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48457 ave 48457 max 48457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48457 Ave neighs/atom = 417.733 Neighbor list builds = 134 Dangerous builds = 97 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 240328 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 240328 -129.22929 -129.22929 -27.446385 -99.241363 85.306961 -68.404751 -129.22929 0 240400 -129.22953 -129.22953 0.24800638 -1.0344651 -0.57830067 2.3567849 -129.22953 0 240500 -129.22954 -129.22954 -0.058224824 0.14558246 -0.10841709 -0.21183984 -129.22954 0 240600 -129.22954 -129.22954 -0.015031113 -0.047901733 0.061588836 -0.058780441 -129.22954 0 240700 -129.22954 -129.22954 -0.0090438578 -0.012164116 -0.010362677 -0.0046047805 -129.22954 0 240800 -129.22954 -129.22954 0.0023425206 0.00060252492 -0.00036005577 0.0067850928 -129.22954 0 240872 -129.22954 -129.22954 3.9965468e-05 -0.00090488559 -0.0010843104 0.0021090924 -129.22954 0 Loop time of 0.897784 on 1 procs for 544 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.22928548 -129.229536772 -129.229536772 Force two-norm initial, final = 0.41458 9.15375e-06 Force max component initial, final = 0.277326 5.89384e-06 Final line search alpha, max atom move = 1 5.89384e-06 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71612 | 0.71612 | 0.71612 | 0.0 | 79.76 Neigh | 0.050012 | 0.050012 | 0.050012 | 0.0 | 5.57 Comm | 0.033613 | 0.033613 | 0.033613 | 0.0 | 3.74 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.02 Modify | 0.00065947 | 0.00065947 | 0.00065947 | 0.0 | 0.07 Other | | 0.09724 | | | 10.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48489 ave 48489 max 48489 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48489 Ave neighs/atom = 418.009 Neighbor list builds = 48 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 240872 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 240872 -129.21139 -129.21139 30.849528 -99.34025 100.94062 90.948214 -129.21139 0 240900 -129.21179 -129.21179 13.373783 18.21012 10.171139 11.740091 -129.21179 0 241000 -129.21183 -129.21183 0.22966087 0.40122832 -0.29082925 0.57858354 -129.21183 0 241100 -129.21183 -129.21183 -0.015895402 -0.017578036 -0.050600692 0.020492522 -129.21183 0 241200 -129.21183 -129.21183 -0.00050236246 -0.00092280951 0.0032157371 -0.0038000149 -129.21183 0 241300 -129.21183 -129.21183 -0.0024398787 -0.0027445002 -0.0026924666 -0.0018826692 -129.21183 0 241400 -129.21183 -129.21183 -4.5312379e-06 -5.6548207e-06 -3.6943139e-06 -4.244579e-06 -129.21183 0 241500 -129.21183 -129.21183 -1.3921345e-06 -2.1915485e-06 -1.0565736e-06 -9.2828126e-07 -129.21183 0 241563 -129.21183 -129.21183 5.8586667e-08 7.8907994e-08 3.5690362e-08 6.1161644e-08 -129.21183 0 Loop time of 1.05899 on 1 procs for 691 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.211385164 -129.211831167 -129.211831167 Force two-norm initial, final = 0.473788 2.96836e-10 Force max component initial, final = 0.282052 2.20556e-10 Final line search alpha, max atom move = 1 2.20556e-10 Iterations, force evaluations = 691 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8464 | 0.8464 | 0.8464 | 0.0 | 79.93 Neigh | 0.06102 | 0.06102 | 0.06102 | 0.0 | 5.76 Comm | 0.039406 | 0.039406 | 0.039406 | 0.0 | 3.72 Output | 0.00018263 | 0.00018263 | 0.00018263 | 0.0 | 0.02 Modify | 0.00080228 | 0.00080228 | 0.00080228 | 0.0 | 0.08 Other | | 0.1112 | | | 10.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48521 ave 48521 max 48521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48521 Ave neighs/atom = 418.284 Neighbor list builds = 58 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 241563 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 241563 -129.16676 -129.16676 81.373345 16.011261 4.7792561 223.32952 -129.16676 0 241600 -129.1688 -129.1688 -1.5138418 -2.0475241 -3.4476305 0.95362915 -129.1688 0 241700 -129.16893 -129.16893 -3.7906343 -2.8751852 -6.4681802 -2.0285375 -129.16893 0 241800 -129.16893 -129.16893 -0.023431781 0.27125619 0.13122212 -0.47277366 -129.16893 0 241900 -129.16893 -129.16893 0.038274268 -0.091050044 0.2425484 -0.036675554 -129.16893 0 242000 -129.16893 -129.16893 -0.0032926659 -0.031363745 -4.968964e-06 0.021490716 -129.16893 0 242100 -129.16893 -129.16893 0.0028927525 -0.015478701 -0.027538211 0.05169517 -129.16893 0 242200 -129.16893 -129.16893 -0.0027499245 -0.029749793 0.036362636 -0.014862616 -129.16893 0 242300 -129.16893 -129.16893 0.0036530045 0.037491529 -0.027768792 0.0012362765 -129.16893 0 242400 -129.16893 -129.16893 0.00065142707 -0.0019390716 0.0032502717 0.00064308109 -129.16893 0 242500 -129.16893 -129.16893 0.00021494154 -0.00018514275 -0.0003434694 0.0011734368 -129.16893 0 242600 -129.16893 -129.16893 0.0011909886 0.0024541553 0.0019365514 -0.00081774094 -129.16893 0 242700 -129.16893 -129.16893 4.223581e-08 2.113888e-08 4.0297192e-08 6.5271358e-08 -129.16893 0 242726 -129.16893 -129.16893 -8.3063223e-10 4.5435683e-09 -5.1742534e-09 -1.8612115e-09 -129.16893 0 Loop time of 1.78492 on 1 procs for 1163 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.166762023 -129.16893385 -129.16893385 Force two-norm initial, final = 0.640815 7.88267e-11 Force max component initial, final = 0.624089 1.51152e-11 Final line search alpha, max atom move = 1 1.51152e-11 Iterations, force evaluations = 1163 2326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.428 | 1.428 | 1.428 | 0.0 | 80.00 Neigh | 0.10202 | 0.10202 | 0.10202 | 0.0 | 5.72 Comm | 0.066945 | 0.066945 | 0.066945 | 0.0 | 3.75 Output | 0.00032663 | 0.00032663 | 0.00032663 | 0.0 | 0.02 Modify | 0.0012865 | 0.0012865 | 0.0012865 | 0.0 | 0.07 Other | | 0.1863 | | | 10.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48513 ave 48513 max 48513 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48513 Ave neighs/atom = 418.216 Neighbor list builds = 104 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 242726 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 242726 -129.12031 -129.12031 85.664451 -83.074064 95.056854 245.01056 -129.12031 0 242800 -129.1229 -129.1229 3.5119073 -5.6290467 3.6460431 12.518725 -129.1229 0 242900 -129.12295 -129.12295 -0.55174127 -0.50446641 -1.0563363 -0.094421091 -129.12295 0 243000 -129.12295 -129.12295 0.25692084 0.22912945 0.41226604 0.12936701 -129.12295 0 243100 -129.12295 -129.12295 -0.020500427 -0.038169602 -0.010482594 -0.012849085 -129.12295 0 243200 -129.12295 -129.12295 -7.7062738e-05 -0.0068655718 0.0038369126 0.0027974709 -129.12295 0 243300 -129.12295 -129.12295 0.00090291172 -0.010079222 0.0075857569 0.0052021998 -129.12295 0 243400 -129.12295 -129.12295 0.0011944737 -0.0042941609 0.0003354929 0.007542089 -129.12295 0 243500 -129.12295 -129.12295 -1.1868714e-07 -1.0800584e-06 -6.0974418e-07 1.3337411e-06 -129.12295 0 243555 -129.12295 -129.12295 -4.6324431e-08 -7.2465947e-08 -1.4542817e-08 -5.1964528e-08 -129.12295 0 Loop time of 1.29761 on 1 procs for 829 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.120310656 -129.122949779 -129.122949779 Force two-norm initial, final = 0.785124 2.65488e-10 Force max component initial, final = 0.684829 2.02639e-10 Final line search alpha, max atom move = 1 2.02639e-10 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.032 | 1.032 | 1.032 | 0.0 | 79.53 Neigh | 0.081014 | 0.081014 | 0.081014 | 0.0 | 6.24 Comm | 0.04835 | 0.04835 | 0.04835 | 0.0 | 3.73 Output | 0.00018573 | 0.00018573 | 0.00018573 | 0.0 | 0.01 Modify | 0.00091505 | 0.00091505 | 0.00091505 | 0.0 | 0.07 Other | | 0.1351 | | | 10.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48481 ave 48481 max 48481 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48481 Ave neighs/atom = 417.94 Neighbor list builds = 74 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 243555 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 243555 -129.06612 -129.06612 99.395724 -75.811411 88.620165 285.37842 -129.06612 0 243600 -129.06946 -129.06946 -0.5135355 7.1667217 -5.0416935 -3.6656346 -129.06946 0 243700 -129.06963 -129.06963 -8.3013833 -12.003364 -2.6350484 -10.265737 -129.06963 0 243800 -129.06964 -129.06964 0.18101807 -0.013644882 -0.026308859 0.58300794 -129.06964 0 243900 -129.06964 -129.06964 0.0048469081 0.37767094 -0.6193505 0.25622028 -129.06964 0 244000 -129.06964 -129.06964 -0.0068210903 0.015913377 0.039074397 -0.075451045 -129.06964 0 244100 -129.06964 -129.06964 -1.134186e-05 1.621057e-05 -0.00010216038 5.1924228e-05 -129.06964 0 244200 -129.06964 -129.06964 -6.4431307e-07 -4.7678951e-06 -6.6863088e-06 9.5212646e-06 -129.06964 0 244300 -129.06964 -129.06964 -3.2739591e-07 -2.7327125e-07 -3.7358482e-07 -3.3533165e-07 -129.06964 0 244331 -129.06964 -129.06964 8.4412936e-11 1.7793891e-08 -1.3650785e-08 -3.8898668e-09 -129.06964 0 Loop time of 1.31026 on 1 procs for 776 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.066117035 -129.069638656 -129.069638656 Force two-norm initial, final = 0.87988 6.83546e-11 Force max component initial, final = 0.797853 4.977e-11 Final line search alpha, max atom move = 1 4.977e-11 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99658 | 0.99658 | 0.99658 | 0.0 | 76.06 Neigh | 0.12903 | 0.12903 | 0.12903 | 0.0 | 9.85 Comm | 0.050597 | 0.050597 | 0.050597 | 0.0 | 3.86 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.02 Modify | 0.00091267 | 0.00091267 | 0.00091267 | 0.0 | 0.07 Other | | 0.1329 | | | 10.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48449 ave 48449 max 48449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48449 Ave neighs/atom = 417.664 Neighbor list builds = 124 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 244331 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 244331 -129.01359 -129.01359 100.67939 -63.946522 77.537147 288.44754 -129.01359 0 244400 -129.01688 -129.01688 1.5983078 -2.7571057 -4.2334093 11.785438 -129.01688 0 244500 -129.01704 -129.01704 -2.1780887 -0.44013319 1.491204 -7.5853369 -129.01704 0 244600 -129.01705 -129.01705 0.16738367 0.44131156 0.55514441 -0.49430497 -129.01705 0 244700 -129.01705 -129.01705 0.039272968 0.021726114 -0.028248148 0.12434094 -129.01705 0 244800 -129.01705 -129.01705 -0.13041414 -0.1246278 -0.38286651 0.11625189 -129.01705 0 244900 -129.01705 -129.01705 -0.17186556 0.054784725 -0.11929438 -0.45108704 -129.01705 0 245000 -129.01705 -129.01705 0.078570635 0.1110158 0.1000735 0.024622606 -129.01705 0 245100 -129.01705 -129.01705 0.024808649 0.036979607 0.054433261 -0.016986922 -129.01705 0 245200 -129.01705 -129.01705 -0.0016868357 -0.0017410455 -0.0014213435 -0.0018981179 -129.01705 0 245300 -129.01705 -129.01705 -1.0728919e-05 0.00027522878 -0.0043650873 0.0040576717 -129.01705 0 245333 -129.01705 -129.01705 -0.00064941162 -0.00075406196 -0.00043646074 -0.00075771216 -129.01705 0 Loop time of 1.65964 on 1 procs for 1002 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.013592208 -129.0170506 -129.0170506 Force two-norm initial, final = 0.872031 3.53415e-06 Force max component initial, final = 0.806665 2.11889e-06 Final line search alpha, max atom move = 1 2.11889e-06 Iterations, force evaluations = 1002 2004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2797 | 1.2797 | 1.2797 | 0.0 | 77.10 Neigh | 0.14416 | 0.14416 | 0.14416 | 0.0 | 8.69 Comm | 0.063713 | 0.063713 | 0.063713 | 0.0 | 3.84 Output | 0.00025725 | 0.00025725 | 0.00025725 | 0.0 | 0.02 Modify | 0.0011861 | 0.0011861 | 0.0011861 | 0.0 | 0.07 Other | | 0.1707 | | | 10.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48403 ave 48403 max 48403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48403 Ave neighs/atom = 417.267 Neighbor list builds = 143 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 245333 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 245333 -128.96743 -128.96743 90.142901 -51.305396 64.959048 256.77505 -128.96743 0 245400 -128.97004 -128.97004 -3.6475575 -0.25055539 -1.9755041 -8.7166131 -128.97004 0 245500 -128.97019 -128.97019 -0.2382668 -0.60221081 -0.14208681 0.02949723 -128.97019 0 245600 -128.97019 -128.97019 0.081895489 0.14947961 0.23490711 -0.13870025 -128.97019 0 245700 -128.97019 -128.97019 0.00026971194 -0.0034277894 -0.0017860236 0.0060229489 -128.97019 0 245800 -128.97019 -128.97019 -0.00033734116 -0.00072915059 -0.00032745002 4.4577123e-05 -128.97019 0 245832 -128.97019 -128.97019 -0.0033179801 -0.0011027044 -0.0011661347 -0.0076851011 -128.97019 0 Loop time of 0.859495 on 1 procs for 499 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.967432602 -128.970188947 -128.970188947 Force two-norm initial, final = 0.770632 2.25876e-05 Force max component initial, final = 0.718299 2.14974e-05 Final line search alpha, max atom move = 1 2.14974e-05 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62162 | 0.62162 | 0.62162 | 0.0 | 72.32 Neigh | 0.1201 | 0.1201 | 0.1201 | 0.0 | 13.97 Comm | 0.034219 | 0.034219 | 0.034219 | 0.0 | 3.98 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.02 Modify | 0.00056529 | 0.00056529 | 0.00056529 | 0.0 | 0.07 Other | | 0.08286 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48403 ave 48403 max 48403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48403 Ave neighs/atom = 417.267 Neighbor list builds = 119 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 245832 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 245832 -128.93001 -128.93001 75.234524 -37.787072 51.236642 212.254 -128.93001 0 245900 -128.93177 -128.93177 -9.8688865 -10.023937 -13.344756 -6.237966 -128.93177 0 246000 -128.93187 -128.93187 -0.70824381 -0.80788511 -1.4936478 0.17680146 -128.93187 0 246100 -128.93187 -128.93187 -0.026477172 -0.05554239 -0.051018836 0.02712971 -128.93187 0 246200 -128.93187 -128.93187 -0.056920153 -0.024404216 -0.097821095 -0.048535148 -128.93187 0 246300 -128.93187 -128.93187 0.00245806 0.0056129138 -0.0016634753 0.0034247415 -128.93187 0 246400 -128.93187 -128.93187 6.8241739e-05 0.00063751516 0.00084565002 -0.00127844 -128.93187 0 246500 -128.93187 -128.93187 1.003578e-06 -1.9914022e-05 -4.7750554e-06 2.7699812e-05 -128.93187 0 246600 -128.93187 -128.93187 2.8589268e-07 2.314938e-07 2.416066e-07 3.8457764e-07 -128.93187 0 246648 -128.93187 -128.93187 -3.6794083e-09 3.3253191e-10 2.269526e-10 -1.1597709e-08 -128.93187 0 Loop time of 1.3229 on 1 procs for 816 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.930009731 -128.931874467 -128.931874467 Force two-norm initial, final = 0.632901 5.60362e-11 Force max component initial, final = 0.593915 3.24512e-11 Final line search alpha, max atom move = 1 3.24512e-11 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0198 | 1.0198 | 1.0198 | 0.0 | 77.09 Neigh | 0.11685 | 0.11685 | 0.11685 | 0.0 | 8.83 Comm | 0.050516 | 0.050516 | 0.050516 | 0.0 | 3.82 Output | 0.00020957 | 0.00020957 | 0.00020957 | 0.0 | 0.02 Modify | 0.00091529 | 0.00091529 | 0.00091529 | 0.0 | 0.07 Other | | 0.1346 | | | 10.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48411 ave 48411 max 48411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48411 Ave neighs/atom = 417.336 Neighbor list builds = 114 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 246648 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 246648 -128.90263 -128.90263 54.276662 -28.775319 36.436755 155.16855 -128.90263 0 246700 -128.90359 -128.90359 6.4615423 -3.23848 15.618496 7.0046107 -128.90359 0 246800 -128.90364 -128.90364 -0.083257091 0.08196311 -0.36346268 0.031728299 -128.90364 0 246900 -128.90364 -128.90364 0.25082797 0.33225482 0.33519278 0.085036313 -128.90364 0 247000 -128.90364 -128.90364 -0.052283747 -0.18390206 0.058103137 -0.031052323 -128.90364 0 247100 -128.90364 -128.90364 0.010425855 0.031947011 -0.043795487 0.043126042 -128.90364 0 247200 -128.90364 -128.90364 -0.018516588 -0.039649808 -0.04895277 0.033052815 -128.90364 0 247300 -128.90364 -128.90364 -0.0042383513 0.014995743 0.0089058627 -0.03661666 -128.90364 0 247400 -128.90364 -128.90364 -0.0099758304 -0.017643456 -0.0056651287 -0.0066189064 -128.90364 0 247482 -128.90364 -128.90364 -9.2962682e-06 -7.1654099e-06 -1.3412674e-05 -7.3107203e-06 -128.90364 0 Loop time of 1.34059 on 1 procs for 834 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.902630517 -128.903644365 -128.903644365 Force two-norm initial, final = 0.462705 1.13196e-07 Force max component initial, final = 0.434281 3.75445e-08 Final line search alpha, max atom move = 1 3.75445e-08 Iterations, force evaluations = 834 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0612 | 1.0612 | 1.0612 | 0.0 | 79.16 Neigh | 0.087067 | 0.087067 | 0.087067 | 0.0 | 6.49 Comm | 0.050363 | 0.050363 | 0.050363 | 0.0 | 3.76 Output | 0.00018239 | 0.00018239 | 0.00018239 | 0.0 | 0.01 Modify | 0.0010281 | 0.0010281 | 0.0010281 | 0.0 | 0.08 Other | | 0.1407 | | | 10.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48423 ave 48423 max 48423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48423 Ave neighs/atom = 417.44 Neighbor list builds = 82 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 247482 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 247482 -128.88578 -128.88578 32.839686 -18.08234 21.160515 95.440882 -128.88578 0 247500 -128.8861 -128.8861 -9.6271919 -30.627007 -4.8075855 6.5530163 -128.8861 0 247600 -128.88617 -128.88617 1.6954741 2.9455899 2.8210471 -0.68021453 -128.88617 0 247700 -128.88617 -128.88617 -0.0024878533 -0.20968675 -0.084741773 0.28696496 -128.88617 0 247800 -128.88617 -128.88617 0.0057320628 -0.0030533588 0.0034479533 0.016801594 -128.88617 0 247900 -128.88617 -128.88617 0.0020270364 -0.0031130036 0.0049505715 0.0042435414 -128.88617 0 247975 -128.88617 -128.88617 -0.00098082521 0.0019524886 -1.0235285e-05 -0.0048847289 -128.88617 0 Loop time of 0.753454 on 1 procs for 493 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.885778451 -128.886167925 -128.886167925 Force two-norm initial, final = 0.28407 1.53762e-05 Force max component initial, final = 0.267162 1.36734e-05 Final line search alpha, max atom move = 1 1.36734e-05 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59247 | 0.59247 | 0.59247 | 0.0 | 78.63 Neigh | 0.055676 | 0.055676 | 0.055676 | 0.0 | 7.39 Comm | 0.028517 | 0.028517 | 0.028517 | 0.0 | 3.78 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.02 Modify | 0.00052404 | 0.00052404 | 0.00052404 | 0.0 | 0.07 Other | | 0.07614 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48433 ave 48433 max 48433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48433 Ave neighs/atom = 417.526 Neighbor list builds = 56 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 247975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 247975 -128.87969 -128.87969 12.232421 -6.3454176 7.8166095 35.226071 -128.87969 0 248000 -128.87974 -128.87974 0.61068286 -0.51090525 0.60766831 1.7352855 -128.87974 0 248100 -128.87975 -128.87975 0.11417372 0.16632268 0.090510384 0.085688092 -128.87975 0 248200 -128.87975 -128.87975 0.017618326 0.026867947 0.0019842171 0.024002814 -128.87975 0 248300 -128.87975 -128.87975 -3.4766454e-05 0.0011104724 -0.011309022 0.01009425 -128.87975 0 248400 -128.87975 -128.87975 -4.4998072e-06 2.3053302e-05 4.3465331e-05 -8.0018055e-05 -128.87975 0 248421 -128.87975 -128.87975 -1.8678929e-05 -1.6674333e-05 -2.1256152e-05 -1.8106301e-05 -128.87975 0 Loop time of 0.710428 on 1 procs for 446 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.879691309 -128.87974543 -128.87974543 Force two-norm initial, final = 0.104708 9.98084e-08 Force max component initial, final = 0.0986166 5.95094e-08 Final line search alpha, max atom move = 1 5.95094e-08 Iterations, force evaluations = 446 892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57937 | 0.57937 | 0.57937 | 0.0 | 81.55 Neigh | 0.027352 | 0.027352 | 0.027352 | 0.0 | 3.85 Comm | 0.026062 | 0.026062 | 0.026062 | 0.0 | 3.67 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.02 Modify | 0.00053668 | 0.00053668 | 0.00053668 | 0.0 | 0.08 Other | | 0.07698 | | | 10.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48430 ave 48430 max 48430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48430 Ave neighs/atom = 417.5 Neighbor list builds = 28 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 248421 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 248421 -128.88435 -128.88435 -9.5373094 3.0298406 -5.7523582 -25.889411 -128.88435 0 248500 -128.88438 -128.88438 -0.07914976 0.04548612 -0.083630928 -0.19930447 -128.88438 0 248600 -128.88438 -128.88438 0.04193497 0.13915642 -0.038184575 0.024833065 -128.88438 0 248700 -128.88438 -128.88438 0.0070694564 0.012884364 0.0017328679 0.0065911375 -128.88438 0 248800 -128.88438 -128.88438 0.001688844 0.0016689988 0.0017704364 0.0016270968 -128.88438 0 248880 -128.88438 -128.88438 -3.4128014e-08 -3.956735e-08 -3.239267e-08 -3.0424023e-08 -128.88438 0 Loop time of 0.737127 on 1 procs for 459 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.884353527 -128.884380382 -128.884380382 Force two-norm initial, final = 0.0761064 2.78211e-10 Force max component initial, final = 0.0724812 1.10771e-10 Final line search alpha, max atom move = 1 1.10771e-10 Iterations, force evaluations = 459 918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60349 | 0.60349 | 0.60349 | 0.0 | 81.87 Neigh | 0.024801 | 0.024801 | 0.024801 | 0.0 | 3.36 Comm | 0.027611 | 0.027611 | 0.027611 | 0.0 | 3.75 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.01 Modify | 0.00054193 | 0.00054193 | 0.00054193 | 0.0 | 0.07 Other | | 0.08058 | | | 10.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48454 ave 48454 max 48454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48454 Ave neighs/atom = 417.707 Neighbor list builds = 26 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 248880 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 248880 -128.8998 -128.8998 -26.219031 16.435855 -15.262084 -79.830865 -128.8998 0 248900 -128.90005 -128.90005 5.1433197 -7.0733639 1.6677884 20.835535 -128.90005 0 249000 -128.90009 -128.90009 -0.21782827 -0.93133444 -0.14058833 0.41843796 -128.90009 0 249100 -128.90009 -128.90009 -0.1997134 -0.13593113 -0.33777882 -0.12543025 -128.90009 0 249200 -128.90009 -128.90009 -2.7536979e-06 -0.0007357263 -0.00085290749 0.0015803727 -128.90009 0 249300 -128.90009 -128.90009 3.5278451e-05 3.3940273e-05 3.3920344e-05 3.7974737e-05 -128.90009 0 249400 -128.90009 -128.90009 3.9354467e-08 3.3187387e-08 3.6655153e-08 4.822086e-08 -128.90009 0 249407 -128.90009 -128.90009 -4.7022424e-08 2.0715043e-08 1.174262e-08 -1.7352493e-07 -128.90009 0 Loop time of 0.829584 on 1 procs for 527 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.899799395 -128.900092003 -128.900092003 Force two-norm initial, final = 0.237115 4.91647e-10 Force max component initial, final = 0.223491 4.85799e-10 Final line search alpha, max atom move = 1 4.85799e-10 Iterations, force evaluations = 527 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65361 | 0.65361 | 0.65361 | 0.0 | 78.79 Neigh | 0.058501 | 0.058501 | 0.058501 | 0.0 | 7.05 Comm | 0.031414 | 0.031414 | 0.031414 | 0.0 | 3.79 Output | 0.00014448 | 0.00014448 | 0.00014448 | 0.0 | 0.02 Modify | 0.00062275 | 0.00062275 | 0.00062275 | 0.0 | 0.08 Other | | 0.08529 | | | 10.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48454 ave 48454 max 48454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48454 Ave neighs/atom = 417.707 Neighbor list builds = 58 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 249407 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 249407 -128.92587 -128.92587 -48.181388 26.097562 -32.885559 -137.75617 -128.92587 0 249500 -128.9267 -128.9267 -1.1763638 -5.7354279 -3.1596642 5.3660005 -128.9267 0 249600 -128.92672 -128.92672 -0.062635751 -0.068754938 -0.12112992 0.0019776014 -128.92672 0 249700 -128.92672 -128.92672 0.029189052 -0.42423536 0.30698797 0.20481454 -128.92672 0 249800 -128.92672 -128.92672 0.0070623147 0.0068005652 -0.0017317341 0.016118113 -128.92672 0 249900 -128.92672 -128.92672 4.4239594e-05 6.1087785e-05 -3.227864e-05 0.00010390964 -128.92672 0 250000 -128.92672 -128.92672 2.8110799e-06 2.4553876e-05 2.0609e-06 -1.8181536e-05 -128.92672 0 250100 -128.92672 -128.92672 2.2623194e-08 -1.4730143e-07 1.1186764e-07 1.0330337e-07 -128.92672 0 250174 -128.92672 -128.92672 -6.0063479e-09 -6.7725006e-09 -1.0368552e-08 -8.779915e-10 -128.92672 0 Loop time of 1.27386 on 1 procs for 767 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.925867555 -128.926717928 -128.926717928 Force two-norm initial, final = 0.411191 4.59217e-11 Force max component initial, final = 0.385623 2.90208e-11 Final line search alpha, max atom move = 1 2.90208e-11 Iterations, force evaluations = 767 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97392 | 0.97392 | 0.97392 | 0.0 | 76.45 Neigh | 0.12148 | 0.12148 | 0.12148 | 0.0 | 9.54 Comm | 0.048678 | 0.048678 | 0.048678 | 0.0 | 3.82 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.01 Modify | 0.00088573 | 0.00088573 | 0.00088573 | 0.0 | 0.07 Other | | 0.1287 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48486 ave 48486 max 48486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48486 Ave neighs/atom = 417.983 Neighbor list builds = 112 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 250174 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 250174 -128.96194 -128.96194 -64.590492 34.67646 -43.183071 -185.26486 -128.96194 0 250200 -128.96336 -128.96336 -0.7204355 -1.5034594 -3.0257517 2.3679046 -128.96336 0 250300 -128.96352 -128.96352 -1.0140298 -1.1611942 -1.6065877 -0.27430749 -128.96352 0 250400 -128.96353 -128.96353 -0.57833425 -0.69206952 0.032346105 -1.0752793 -128.96353 0 250500 -128.96353 -128.96353 -0.12461567 0.00040760524 -0.15429883 -0.21995579 -128.96353 0 250600 -128.96353 -128.96353 -0.027256622 -0.049919413 -0.048133071 0.016282617 -128.96353 0 250651 -128.96353 -128.96353 0.005601698 -0.0013278822 0.011559067 0.0065739093 -128.96353 0 Loop time of 0.898829 on 1 procs for 477 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.961935177 -128.96352957 -128.96352957 Force two-norm initial, final = 0.552392 5.17382e-05 Force max component initial, final = 0.518532 3.23463e-05 Final line search alpha, max atom move = 1 3.23463e-05 Iterations, force evaluations = 477 954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63297 | 0.63297 | 0.63297 | 0.0 | 70.42 Neigh | 0.14238 | 0.14238 | 0.14238 | 0.0 | 15.84 Comm | 0.036712 | 0.036712 | 0.036712 | 0.0 | 4.08 Output | 0.00013471 | 0.00013471 | 0.00013471 | 0.0 | 0.01 Modify | 0.00057459 | 0.00057459 | 0.00057459 | 0.0 | 0.06 Other | | 0.08606 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48494 ave 48494 max 48494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48494 Ave neighs/atom = 418.052 Neighbor list builds = 130 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 250651 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 250651 -129.00679 -129.00679 -78.851631 44.635492 -55.360195 -225.83019 -129.00679 0 250700 -129.00908 -129.00908 1.507691 2.5145606 -4.3772709 6.3857833 -129.00908 0 250800 -129.00922 -129.00922 0.22355704 -0.63543951 0.78033977 0.52577088 -129.00922 0 250900 -129.00922 -129.00922 -0.060972995 -0.05031415 -0.02247716 -0.11012768 -129.00922 0 251000 -129.00922 -129.00922 0.016503961 -0.056231028 0.0018937301 0.10384918 -129.00922 0 251100 -129.00922 -129.00922 -0.00025351366 -0.00029389582 -0.00054330041 7.6655243e-05 -129.00922 0 251200 -129.00922 -129.00922 -2.4834856e-07 -3.9995651e-08 -6.8888811e-06 6.1838311e-06 -129.00922 0 251300 -129.00922 -129.00922 -5.4443555e-08 -4.0534043e-07 5.8708589e-07 -3.4507613e-07 -129.00922 0 251400 -129.00922 -129.00922 -4.8186687e-09 7.3310094e-09 3.1722431e-08 -5.3509447e-08 -129.00922 0 251500 -129.00922 -129.00922 -3.4548585e-09 -5.5712217e-09 3.665515e-10 -5.1599052e-09 -129.00922 0 251523 -129.00922 -129.00922 1.2851371e-09 1.9945714e-09 -4.5600089e-10 2.316841e-09 -129.00922 0 Loop time of 1.40889 on 1 procs for 872 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.006791039 -129.009216168 -129.009216168 Force two-norm initial, final = 0.676276 1.12074e-11 Force max component initial, final = 0.631934 6.48336e-12 Final line search alpha, max atom move = 1 6.48336e-12 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0833 | 1.0833 | 1.0833 | 0.0 | 76.89 Neigh | 0.12869 | 0.12869 | 0.12869 | 0.0 | 9.13 Comm | 0.053789 | 0.053789 | 0.053789 | 0.0 | 3.82 Output | 0.0002327 | 0.0002327 | 0.0002327 | 0.0 | 0.02 Modify | 0.0010395 | 0.0010395 | 0.0010395 | 0.0 | 0.07 Other | | 0.1418 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48494 ave 48494 max 48494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48494 Ave neighs/atom = 418.052 Neighbor list builds = 122 Dangerous builds = 91 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 251523 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 251523 -129.05822 -129.05822 -88.850531 53.651875 -67.179439 -253.02403 -129.05822 0 251600 -129.06125 -129.06125 -4.6254695 2.7107536 -7.6749236 -8.9122385 -129.06125 0 251700 -129.06135 -129.06135 -0.14750458 -0.27091841 -0.19532951 0.023734178 -129.06135 0 251800 -129.06135 -129.06135 0.033407246 -0.0042090593 0.10516866 -0.00073786064 -129.06135 0 251900 -129.06135 -129.06135 0.033408749 -0.026618741 0.12320006 0.0036449259 -129.06135 0 252000 -129.06135 -129.06135 0.001152789 0.0049678952 0.012133643 -0.013643171 -129.06135 0 252100 -129.06135 -129.06135 0.00011790809 0.00014276537 0.00013211897 7.8839936e-05 -129.06135 0 252200 -129.06135 -129.06135 2.3599594e-07 1.3395551e-06 -2.2210824e-06 1.589515e-06 -129.06135 0 252300 -129.06135 -129.06135 1.2719995e-07 -2.1018305e-07 2.0537188e-07 3.8641103e-07 -129.06135 0 252358 -129.06135 -129.06135 7.8454132e-08 2.1685393e-07 -1.5385157e-07 1.7236003e-07 -129.06135 0 Loop time of 1.42589 on 1 procs for 835 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.058223173 -129.061347364 -129.061347364 Force two-norm initial, final = 0.763119 9.36724e-10 Force max component initial, final = 0.707844 6.06411e-10 Final line search alpha, max atom move = 1 6.06411e-10 Iterations, force evaluations = 835 1669 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1039 | 1.1039 | 1.1039 | 0.0 | 77.42 Neigh | 0.11813 | 0.11813 | 0.11813 | 0.0 | 8.28 Comm | 0.054101 | 0.054101 | 0.054101 | 0.0 | 3.79 Output | 0.00042081 | 0.00042081 | 0.00042081 | 0.0 | 0.03 Modify | 0.0010104 | 0.0010104 | 0.0010104 | 0.0 | 0.07 Other | | 0.1483 | | | 10.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48526 ave 48526 max 48526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48526 Ave neighs/atom = 418.328 Neighbor list builds = 108 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 252358 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 252358 -129.11198 -129.11198 -90.40239 64.485697 -77.23352 -258.45935 -129.11198 0 252400 -129.11509 -129.11509 -2.1573883 -7.3386352 0.46136163 0.40510871 -129.11509 0 252500 -129.11527 -129.11527 -1.304346 2.5738229 -5.9096399 -0.57722104 -129.11527 0 252600 -129.11528 -129.11528 -0.30414734 -0.38550175 0.27820944 -0.80514971 -129.11528 0 252700 -129.11528 -129.11528 -0.20982274 -0.015178546 -0.46135289 -0.15293679 -129.11528 0 252800 -129.11528 -129.11528 -0.016942861 -0.011454103 -0.016942218 -0.022432261 -129.11528 0 252900 -129.11528 -129.11528 -0.00049624437 -0.0027029585 0.00039509385 0.00081913158 -129.11528 0 253000 -129.11528 -129.11528 8.1271596e-05 0.00015219522 9.5245863e-05 -3.6262996e-06 -129.11528 0 253100 -129.11528 -129.11528 4.690026e-09 1.233155e-07 1.2519563e-07 -2.3444106e-07 -129.11528 0 253200 -129.11528 -129.11528 4.1591293e-10 2.8838135e-08 -5.4054891e-09 -2.2184907e-08 -129.11528 0 Loop time of 1.39779 on 1 procs for 842 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.111982604 -129.115280447 -129.115280447 Force two-norm initial, final = 0.791557 1.03599e-10 Force max component initial, final = 0.722838 8.06163e-11 Final line search alpha, max atom move = 1 8.06163e-11 Iterations, force evaluations = 842 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0638 | 1.0638 | 1.0638 | 0.0 | 76.11 Neigh | 0.13785 | 0.13785 | 0.13785 | 0.0 | 9.86 Comm | 0.053885 | 0.053885 | 0.053885 | 0.0 | 3.85 Output | 0.00019455 | 0.00019455 | 0.00019455 | 0.0 | 0.01 Modify | 0.00098014 | 0.00098014 | 0.00098014 | 0.0 | 0.07 Other | | 0.1411 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48534 ave 48534 max 48534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48534 Ave neighs/atom = 418.397 Neighbor list builds = 128 Dangerous builds = 92 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 253200 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 253200 -129.16086 -129.16086 -79.953802 74.369561 -83.813055 -230.41791 -129.16086 0 253300 -129.16349 -129.16349 -2.9113882 -2.3468489 0.37060651 -6.757922 -129.16349 0 253400 -129.16353 -129.16353 0.077336469 -0.15475622 -0.128695 0.51546063 -129.16353 0 253500 -129.16353 -129.16353 0.63854895 0.59289455 1.5062985 -0.18354625 -129.16353 0 253600 -129.16353 -129.16353 -0.012548341 0.15655674 -0.044627813 -0.14957395 -129.16353 0 253700 -129.16353 -129.16353 -0.00028081929 0.0030024575 -0.0039202972 7.5381779e-05 -129.16353 0 253800 -129.16353 -129.16353 -0.0004939864 -0.00037748725 -0.00061136811 -0.00049310382 -129.16353 0 253858 -129.16353 -129.16353 3.3844444e-06 7.5267543e-06 1.418203e-05 -1.1555451e-05 -129.16353 0 Loop time of 1.05156 on 1 procs for 658 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.16085536 -129.16353061 -129.16353061 Force two-norm initial, final = 0.730277 8.10723e-08 Force max component initial, final = 0.644229 3.96469e-08 Final line search alpha, max atom move = 1 3.96469e-08 Iterations, force evaluations = 658 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81433 | 0.81433 | 0.81433 | 0.0 | 77.44 Neigh | 0.089425 | 0.089425 | 0.089425 | 0.0 | 8.50 Comm | 0.040133 | 0.040133 | 0.040133 | 0.0 | 3.82 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.01 Modify | 0.00079274 | 0.00079274 | 0.00079274 | 0.0 | 0.08 Other | | 0.1067 | | | 10.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48563 ave 48563 max 48563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48563 Ave neighs/atom = 418.647 Neighbor list builds = 92 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 253858 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 253858 -129.19445 -129.19445 -52.390218 81.614463 -86.388889 -152.39623 -129.19445 0 253900 -129.19553 -129.19553 17.657337 1.0604904 22.166775 29.744746 -129.19553 0 254000 -129.19567 -129.19567 0.37334329 0.051461434 0.71987419 0.34869425 -129.19567 0 254100 -129.19567 -129.19567 0.20993774 0.39153667 0.78859209 -0.55031554 -129.19567 0 254200 -129.19567 -129.19567 -0.041359139 -0.16761929 -0.092739535 0.13628141 -129.19567 0 254300 -129.19567 -129.19567 -0.0055782142 -0.0026734422 -0.0092207718 -0.0048404286 -129.19567 0 254310 -129.19567 -129.19567 -0.019918789 -0.00047106282 -0.038823408 -0.020461897 -129.19567 0 Loop time of 0.84233 on 1 procs for 452 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.194447128 -129.195674921 -129.195674921 Force two-norm initial, final = 0.548778 0.000131537 Force max component initial, final = 0.42598 0.00010852 Final line search alpha, max atom move = 1 0.00010852 Iterations, force evaluations = 452 904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59811 | 0.59811 | 0.59811 | 0.0 | 71.01 Neigh | 0.12938 | 0.12938 | 0.12938 | 0.0 | 15.36 Comm | 0.033447 | 0.033447 | 0.033447 | 0.0 | 3.97 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.02 Modify | 0.00052357 | 0.00052357 | 0.00052357 | 0.0 | 0.06 Other | | 0.08073 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48555 ave 48555 max 48555 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48555 Ave neighs/atom = 418.578 Neighbor list builds = 118 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 254310 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 254310 -129.20045 -129.20045 -7.2066478 86.298926 -81.068732 -26.850137 -129.20045 0 254400 -129.20052 -129.20052 -0.22903137 0.099506002 -0.26291532 -0.52368478 -129.20052 0 254500 -129.20052 -129.20052 -9.4529466e-05 -0.00030934834 -0.0023131335 0.0023388935 -129.20052 0 254600 -129.20052 -129.20052 0.0017911977 -0.016962657 -0.0044164977 0.026752748 -129.20052 0 254700 -129.20052 -129.20052 0.00046377426 0.00025779971 0.00066982866 0.00046369442 -129.20052 0 254754 -129.20052 -129.20052 1.3461786e-07 3.6029567e-08 2.0194847e-07 1.6587556e-07 -129.20052 0 Loop time of 0.704459 on 1 procs for 444 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.200446477 -129.20052423 -129.20052423 Force two-norm initial, final = 0.33973 8.67131e-10 Force max component initial, final = 0.241186 5.64484e-10 Final line search alpha, max atom move = 1 5.64484e-10 Iterations, force evaluations = 444 888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56966 | 0.56966 | 0.56966 | 0.0 | 80.86 Neigh | 0.032609 | 0.032609 | 0.032609 | 0.0 | 4.63 Comm | 0.02604 | 0.02604 | 0.02604 | 0.0 | 3.70 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.01 Modify | 0.00051999 | 0.00051999 | 0.00051999 | 0.0 | 0.07 Other | | 0.07553 | | | 10.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48555 ave 48555 max 48555 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48555 Ave neighs/atom = 418.578 Neighbor list builds = 28 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 254754 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 254754 -129.1702 -129.1702 54.155498 83.589367 -67.238412 146.11554 -129.1702 0 254800 -129.17114 -129.17114 -1.6239354 0.5292664 -1.805722 -3.5953506 -129.17114 0 254900 -129.17119 -129.17119 -0.36680352 -0.82599718 -0.089328615 -0.18508476 -129.17119 0 255000 -129.17119 -129.17119 0.10164494 -0.36725481 0.2144653 0.45772433 -129.17119 0 255100 -129.17119 -129.17119 -0.31037943 -0.40728034 -0.56593788 0.042079941 -129.17119 0 255200 -129.17119 -129.17119 0.019261218 -0.013152124 0.032495467 0.038440312 -129.17119 0 255300 -129.17119 -129.17119 0.0029908586 0.02270031 -0.071649797 0.057922063 -129.17119 0 255400 -129.17119 -129.17119 -0.023101826 0.010968591 -0.047915512 -0.032358556 -129.17119 0 255500 -129.17119 -129.17119 0.0040941664 0.012942821 -0.022277678 0.021617355 -129.17119 0 255600 -129.17119 -129.17119 2.2622045e-06 1.4777706e-05 -2.3844775e-06 -5.6066147e-06 -129.17119 0 255700 -129.17119 -129.17119 2.111824e-06 2.5256414e-05 2.72507e-05 -4.6171642e-05 -129.17119 0 255800 -129.17119 -129.17119 -2.254899e-07 4.7893724e-07 -5.0784523e-07 -6.4756171e-07 -129.17119 0 255808 -129.17119 -129.17119 -7.6362193e-09 2.0686682e-07 -7.072211e-08 -1.5905337e-07 -129.17119 0 Loop time of 1.61217 on 1 procs for 1054 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.170199329 -129.171191102 -129.171191102 Force two-norm initial, final = 0.514729 7.6921e-10 Force max component initial, final = 0.408351 5.78158e-10 Final line search alpha, max atom move = 1 5.78158e-10 Iterations, force evaluations = 1054 2108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2981 | 1.2981 | 1.2981 | 0.0 | 80.52 Neigh | 0.083833 | 0.083833 | 0.083833 | 0.0 | 5.20 Comm | 0.059686 | 0.059686 | 0.059686 | 0.0 | 3.70 Output | 0.00027061 | 0.00027061 | 0.00027061 | 0.0 | 0.02 Modify | 0.0012343 | 0.0012343 | 0.0012343 | 0.0 | 0.08 Other | | 0.169 | | | 10.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48587 ave 48587 max 48587 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48587 Ave neighs/atom = 418.853 Neighbor list builds = 82 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 255808 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 255808 -129.10497 -129.10497 116.83633 71.427873 -47.962241 327.04336 -129.10497 0 255900 -129.10949 -129.10949 -7.8560214 3.39303 -13.761074 -13.20002 -129.10949 0 256000 -129.10955 -129.10955 0.086555163 0.72311374 -0.39438899 -0.069059258 -129.10955 0 256100 -129.10955 -129.10955 0.34488055 0.3048877 0.39159102 0.33816292 -129.10955 0 256200 -129.10955 -129.10955 -0.013251921 -0.0060890766 -0.031302145 -0.0023645415 -129.10955 0 256300 -129.10955 -129.10955 -4.6371234e-05 -0.00079513385 -2.7017353e-05 0.0006830375 -129.10955 0 256400 -129.10955 -129.10955 6.5939644e-05 0.00014104215 0.00094990326 -0.00089312648 -129.10955 0 256500 -129.10955 -129.10955 -6.2254081e-06 -6.8455753e-06 -1.3989365e-05 2.1587158e-06 -129.10955 0 256559 -129.10955 -129.10955 -7.3214482e-08 -7.949351e-07 5.3254361e-07 4.2748043e-08 -129.10955 0 Loop time of 1.24711 on 1 procs for 751 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.104968774 -129.109553038 -129.109553038 Force two-norm initial, final = 0.96682 3.10949e-09 Force max component initial, final = 0.914129 2.22265e-09 Final line search alpha, max atom move = 1 2.22265e-09 Iterations, force evaluations = 751 1502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93397 | 0.93397 | 0.93397 | 0.0 | 74.89 Neigh | 0.13996 | 0.13996 | 0.13996 | 0.0 | 11.22 Comm | 0.048928 | 0.048928 | 0.048928 | 0.0 | 3.92 Output | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.02 Modify | 0.00083685 | 0.00083685 | 0.00083685 | 0.0 | 0.07 Other | | 0.1232 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48571 ave 48571 max 48571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48571 Ave neighs/atom = 418.716 Neighbor list builds = 134 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 256559 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 256559 -129.01633 -129.01633 166.22988 53.517849 -27.884275 473.05607 -129.01633 0 256600 -129.02481 -129.02481 -16.366793 -0.66753589 -18.806934 -29.625909 -129.02481 0 256700 -129.02535 -129.02535 2.4138237 6.3127075 -1.103562 2.0323254 -129.02535 0 256800 -129.02536 -129.02536 -0.1349613 -1.1720798 0.10223263 0.6649633 -129.02536 0 256900 -129.02536 -129.02536 -0.86640071 -1.8584061 -0.64816725 -0.092628741 -129.02536 0 257000 -129.02536 -129.02536 -0.0069947192 -0.027087533 0.016892098 -0.010788722 -129.02536 0 257100 -129.02536 -129.02536 -0.0049531614 -0.033755882 0.070910457 -0.052014059 -129.02536 0 257200 -129.02536 -129.02536 -0.0036794456 -0.0065574214 -0.00050150798 -0.0039794073 -129.02536 0 257281 -129.02536 -129.02536 -0.001014183 -0.00030666732 -0.0015889192 -0.0011469625 -129.02536 0 Loop time of 1.24358 on 1 procs for 722 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.016328429 -129.025362116 -129.025362116 Force two-norm initial, final = 1.36461 5.73727e-06 Force max component initial, final = 1.32267 4.44479e-06 Final line search alpha, max atom move = 1 4.44479e-06 Iterations, force evaluations = 722 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92532 | 0.92532 | 0.92532 | 0.0 | 74.41 Neigh | 0.14647 | 0.14647 | 0.14647 | 0.0 | 11.78 Comm | 0.048194 | 0.048194 | 0.048194 | 0.0 | 3.88 Output | 0.00017834 | 0.00017834 | 0.00017834 | 0.0 | 0.01 Modify | 0.0008049 | 0.0008049 | 0.0008049 | 0.0 | 0.06 Other | | 0.1226 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48515 ave 48515 max 48515 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48515 Ave neighs/atom = 418.233 Neighbor list builds = 130 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 257281 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 257281 -128.91873 -128.91873 189.02936 27.81841 -14.363082 553.63276 -128.91873 0 257300 -128.92891 -128.92891 8.1497888 5.1058682 3.6074768 15.736021 -128.92891 0 257400 -128.93054 -128.93054 2.5984756 1.7619007 1.4742325 4.5592935 -128.93054 0 257500 -128.93061 -128.93061 -1.4199837 -1.5219907 -2.554377 -0.18358328 -128.93061 0 257600 -128.93061 -128.93061 -0.67619009 -0.57127 -0.36991993 -1.0873804 -128.93061 0 257700 -128.93061 -128.93061 0.0027465188 0.046340399 0.379083 -0.41718384 -128.93061 0 257800 -128.93061 -128.93061 0.12353403 0.026669852 0.66535105 -0.3214188 -128.93061 0 257900 -128.93061 -128.93061 0.037515068 0.032832439 0.0796284 8.43652e-05 -128.93061 0 258000 -128.93061 -128.93061 -0.0014983139 -0.002435276 -0.0032260046 0.001166339 -128.93061 0 258100 -128.93061 -128.93061 0.00029628288 0.00027540376 -0.00017243493 0.00078587982 -128.93061 0 258200 -128.93061 -128.93061 0.00012363205 0.00018534416 9.6536596e-05 8.9015388e-05 -128.93061 0 258300 -128.93061 -128.93061 4.0779944e-05 2.6723652e-05 7.6130748e-05 1.9485431e-05 -128.93061 0 258400 -128.93061 -128.93061 6.3580466e-07 2.2558905e-06 4.180706e-06 -4.5291826e-06 -128.93061 0 258500 -128.93061 -128.93061 8.1025476e-09 2.2420999e-07 1.4359529e-07 -3.4349764e-07 -128.93061 0 258600 -128.93061 -128.93061 -2.4994248e-08 -2.1025009e-08 -4.6282522e-08 -7.6752126e-09 -128.93061 0 258608 -128.93061 -128.93061 -5.1921594e-08 -2.3165335e-08 -9.3017636e-08 -3.9581811e-08 -128.93061 0 Loop time of 2.12868 on 1 procs for 1327 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.918729435 -128.930608336 -128.930608336 Force two-norm initial, final = 1.58719 2.90937e-10 Force max component initial, final = 1.54868 2.60332e-10 Final line search alpha, max atom move = 1 2.60332e-10 Iterations, force evaluations = 1327 2653 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6752 | 1.6752 | 1.6752 | 0.0 | 78.70 Neigh | 0.15099 | 0.15099 | 0.15099 | 0.0 | 7.09 Comm | 0.079629 | 0.079629 | 0.079629 | 0.0 | 3.74 Output | 0.00035429 | 0.00035429 | 0.00035429 | 0.0 | 0.02 Modify | 0.0016387 | 0.0016387 | 0.0016387 | 0.0 | 0.08 Other | | 0.2209 | | | 10.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48467 ave 48467 max 48467 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48467 Ave neighs/atom = 417.819 Neighbor list builds = 144 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 258608 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 258608 -128.82269 -128.82269 193.05816 6.0192674 -4.1754289 577.33065 -128.82269 0 258700 -128.835 -128.835 1.5419475 0.71675784 2.2552439 1.6538409 -128.835 0 258800 -128.83521 -128.83521 0.5071056 2.0459903 2.7784849 -3.3031584 -128.83521 0 258900 -128.83522 -128.83522 -0.31071165 -0.047275599 -0.61935036 -0.26550898 -128.83522 0 259000 -128.83522 -128.83522 0.18576838 0.32567739 -0.21996608 0.45159384 -128.83522 0 259100 -128.83522 -128.83522 0.0083452205 -0.004513376 0.013771993 0.015777044 -128.83522 0 259200 -128.83522 -128.83522 0.0067252391 0.01381347 0.0012790085 0.0050832383 -128.83522 0 259300 -128.83522 -128.83522 0.00063226844 0.00029905484 0.0012155408 0.00038220965 -128.83522 0 259400 -128.83522 -128.83522 4.4373831e-06 1.5785003e-06 7.0511018e-06 4.6825474e-06 -128.83522 0 259500 -128.83522 -128.83522 7.1639238e-09 6.8456045e-09 8.9912036e-09 5.6549634e-09 -128.83522 0 259521 -128.83522 -128.83522 2.1991671e-10 7.1564859e-10 -5.9769867e-10 5.4180021e-10 -128.83522 0 Loop time of 1.50223 on 1 procs for 913 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.822685618 -128.835219015 -128.835219015 Force two-norm initial, final = 1.65247 3.30403e-12 Force max component initial, final = 1.61584 2.00434e-12 Final line search alpha, max atom move = 1 2.00434e-12 Iterations, force evaluations = 913 1826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1706 | 1.1706 | 1.1706 | 0.0 | 77.93 Neigh | 0.11779 | 0.11779 | 0.11779 | 0.0 | 7.84 Comm | 0.056905 | 0.056905 | 0.056905 | 0.0 | 3.79 Output | 0.00021219 | 0.00021219 | 0.00021219 | 0.0 | 0.01 Modify | 0.0011122 | 0.0011122 | 0.0011122 | 0.0 | 0.07 Other | | 0.1556 | | | 10.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48419 ave 48419 max 48419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48419 Ave neighs/atom = 417.405 Neighbor list builds = 118 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 259521 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 259521 -128.73396 -128.73396 184.46684 -8.3028611 3.1488923 558.55448 -128.73396 0 259600 -128.74526 -128.74526 -1.0337762 -8.5553716 9.6525438 -4.1985007 -128.74526 0 259700 -128.7455 -128.7455 -1.3677238 -0.9661975 -2.61169 -0.52528379 -128.7455 0 259800 -128.7455 -128.7455 -0.13976848 -0.9357691 1.0749883 -0.5585247 -128.7455 0 259900 -128.7455 -128.7455 -0.12843026 -0.37922674 0.061431699 -0.067495738 -128.7455 0 260000 -128.7455 -128.7455 -0.030827179 -0.053500154 -0.024399169 -0.014582214 -128.7455 0 260100 -128.7455 -128.7455 0.001336196 0.0015057078 0.0012070625 0.0012958176 -128.7455 0 260200 -128.7455 -128.7455 -0.0004678787 -0.00043955623 0.00086688256 -0.0018309624 -128.7455 0 260300 -128.7455 -128.7455 3.0265686e-07 2.8158887e-07 2.2244714e-07 4.0393458e-07 -128.7455 0 260400 -128.7455 -128.7455 -1.7774558e-07 -3.5151213e-07 5.070441e-07 -6.8876872e-07 -128.7455 0 260498 -128.7455 -128.7455 1.1881289e-07 1.2654733e-07 2.5140378e-07 -2.1512456e-08 -128.7455 0 Loop time of 1.60906 on 1 procs for 977 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.733957565 -128.7455034 -128.7455034 Force two-norm initial, final = 1.59856 1.05854e-09 Force max component initial, final = 1.56417 7.04385e-10 Final line search alpha, max atom move = 1 7.04385e-10 Iterations, force evaluations = 977 1953 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.234 | 1.234 | 1.234 | 0.0 | 76.69 Neigh | 0.14883 | 0.14883 | 0.14883 | 0.0 | 9.25 Comm | 0.061335 | 0.061335 | 0.061335 | 0.0 | 3.81 Output | 0.00023603 | 0.00023603 | 0.00023603 | 0.0 | 0.01 Modify | 0.0011227 | 0.0011227 | 0.0011227 | 0.0 | 0.07 Other | | 0.1635 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48379 ave 48379 max 48379 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48379 Ave neighs/atom = 417.06 Neighbor list builds = 148 Dangerous builds = 102 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 260498 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 260498 -128.65514 -128.65514 166.72692 -18.349563 6.0041078 512.52621 -128.65514 0 260500 -128.65573 -128.65573 -3.1622417 25.020451 26.038126 -60.545302 -128.65573 0 260600 -128.66476 -128.66476 3.6011111 10.793937 -4.9206856 4.9300822 -128.66476 0 260700 -128.66482 -128.66482 0.45721561 -1.0980419 0.93916649 1.5305223 -128.66482 0 260800 -128.66483 -128.66483 0.4796805 0.45046604 0.53917163 0.44940382 -128.66483 0 260900 -128.66483 -128.66483 -0.096515156 -0.11792001 -0.092852554 -0.078772902 -128.66483 0 260942 -128.66483 -128.66483 -0.00161281 0.0026459623 -0.011212284 0.0037278919 -128.66483 0 Loop time of 0.823004 on 1 procs for 444 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.65514082 -128.664825955 -128.664825955 Force two-norm initial, final = 1.46754 4.13383e-05 Force max component initial, final = 1.43609 3.14315e-05 Final line search alpha, max atom move = 1 3.14315e-05 Iterations, force evaluations = 444 888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5585 | 0.5585 | 0.5585 | 0.0 | 67.86 Neigh | 0.1567 | 0.1567 | 0.1567 | 0.0 | 19.04 Comm | 0.033379 | 0.033379 | 0.033379 | 0.0 | 4.06 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.02 Modify | 0.00055528 | 0.00055528 | 0.00055528 | 0.0 | 0.07 Other | | 0.07372 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48359 ave 48359 max 48359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48359 Ave neighs/atom = 416.888 Neighbor list builds = 145 Dangerous builds = 100 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 260942 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 260942 -128.58716 -128.58716 147.11221 -20.467111 7.2673334 454.5364 -128.58716 0 261000 -128.59448 -128.59448 0.90907341 -0.814491 -2.1065794 5.6482906 -128.59448 0 261100 -128.5947 -128.5947 -15.219046 -24.143714 -22.087427 0.57400274 -128.5947 0 261200 -128.59473 -128.59473 -1.0059135 0.37800402 -1.130928 -2.2648167 -128.59473 0 261300 -128.59473 -128.59473 0.057112248 -0.39733583 -0.25698439 0.82565695 -128.59473 0 261400 -128.59473 -128.59473 -0.12196236 -0.48673437 -0.069330842 0.19017814 -128.59473 0 261500 -128.59473 -128.59473 -0.027258703 -0.021106307 -0.20351124 0.14284144 -128.59473 0 261600 -128.59473 -128.59473 -0.013965171 -0.0068342461 0.0092385211 -0.044299789 -128.59473 0 261677 -128.59473 -128.59473 -0.00050950025 0.012564472 -0.009438187 -0.0046547853 -128.59473 0 Loop time of 1.25659 on 1 procs for 735 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.587161648 -128.59473351 -128.59473351 Force two-norm initial, final = 1.3018 4.96172e-05 Force max component initial, final = 1.27428 3.52435e-05 Final line search alpha, max atom move = 1 3.52435e-05 Iterations, force evaluations = 735 1470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93829 | 0.93829 | 0.93829 | 0.0 | 74.67 Neigh | 0.14391 | 0.14391 | 0.14391 | 0.0 | 11.45 Comm | 0.048568 | 0.048568 | 0.048568 | 0.0 | 3.87 Output | 0.0002048 | 0.0002048 | 0.0002048 | 0.0 | 0.02 Modify | 0.00090551 | 0.00090551 | 0.00090551 | 0.0 | 0.07 Other | | 0.1247 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48359 ave 48359 max 48359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48359 Ave neighs/atom = 416.888 Neighbor list builds = 136 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 261677 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 261677 -128.52997 -128.52997 122.67321 -26.363172 7.4250088 386.95779 -128.52997 0 261700 -128.53502 -128.53502 -12.036751 -38.009769 7.0192588 -5.1197423 -128.53502 0 261800 -128.5355 -128.5355 -1.5718193 5.8498203 -2.1507784 -8.4144998 -128.5355 0 261900 -128.53551 -128.53551 -0.35596311 -1.5184025 -1.4047815 1.8552947 -128.53551 0 262000 -128.53551 -128.53551 -0.21831636 -0.41440753 -0.7793737 0.53883216 -128.53551 0 262100 -128.53551 -128.53551 -0.22993899 -0.42213155 -0.072676416 -0.19500901 -128.53551 0 262200 -128.53551 -128.53551 -0.10204953 -0.10075794 -0.069914553 -0.13547611 -128.53551 0 262300 -128.53551 -128.53551 -0.117423 -0.2291554 -0.088518831 -0.034594785 -128.53551 0 262400 -128.53551 -128.53551 -0.0041601564 -0.38023394 0.66916797 -0.3014145 -128.53551 0 262500 -128.53552 -128.53552 0.01158651 0.046153389 -0.013226625 0.0018327645 -128.53552 0 262600 -128.53552 -128.53552 0.0029812922 -0.0025423267 0.0064613123 0.0050248911 -128.53552 0 262690 -128.53552 -128.53552 0.0023852858 0.002264725 0.0037418458 0.0011492867 -128.53552 0 Loop time of 1.6793 on 1 procs for 1013 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.529970953 -128.535515115 -128.535515115 Force two-norm initial, final = 1.10983 2.30475e-05 Force max component initial, final = 1.08535 1.04992e-05 Final line search alpha, max atom move = 1 1.04992e-05 Iterations, force evaluations = 1013 2026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2634 | 1.2634 | 1.2634 | 0.0 | 75.24 Neigh | 0.18303 | 0.18303 | 0.18303 | 0.0 | 10.90 Comm | 0.06478 | 0.06478 | 0.06478 | 0.0 | 3.86 Output | 0.00028372 | 0.00028372 | 0.00028372 | 0.0 | 0.02 Modify | 0.0012386 | 0.0012386 | 0.0012386 | 0.0 | 0.07 Other | | 0.1665 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48279 ave 48279 max 48279 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48279 Ave neighs/atom = 416.198 Neighbor list builds = 172 Dangerous builds = 115 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 262690 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 262690 -128.48313 -128.48313 100.36014 -23.926972 6.0493096 318.95808 -128.48313 0 262700 -128.48613 -128.48613 -103.83532 -73.482286 -161.36973 -76.653951 -128.48613 0 262800 -128.4869 -128.4869 0.5313349 1.0262987 0.80367771 -0.23597174 -128.4869 0 262900 -128.48695 -128.48695 -0.23879869 -0.72315689 1.1928049 -1.1860441 -128.48695 0 263000 -128.48695 -128.48695 -0.017031959 -0.025855729 -0.029193234 0.0039530868 -128.48695 0 263100 -128.48695 -128.48695 0.025287205 0.036119369 0.010734986 0.02900726 -128.48695 0 263128 -128.48695 -128.48695 0.00066897501 0.00019378903 4.8891957e-05 0.001764244 -128.48695 0 Loop time of 0.802791 on 1 procs for 438 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.483132366 -128.486946285 -128.486946285 Force two-norm initial, final = 0.915286 5.93062e-06 Force max component initial, final = 0.895003 4.95051e-06 Final line search alpha, max atom move = 1 4.95051e-06 Iterations, force evaluations = 438 876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56263 | 0.56263 | 0.56263 | 0.0 | 70.08 Neigh | 0.13163 | 0.13163 | 0.13163 | 0.0 | 16.40 Comm | 0.032199 | 0.032199 | 0.032199 | 0.0 | 4.01 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.01 Modify | 0.00059295 | 0.00059295 | 0.00059295 | 0.0 | 0.07 Other | | 0.07564 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48215 ave 48215 max 48215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48215 Ave neighs/atom = 415.647 Neighbor list builds = 122 Dangerous builds = 86 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 263128 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 263128 -128.44621 -128.44621 76.952755 -23.078978 3.8729695 250.06427 -128.44621 0 263200 -128.44852 -128.44852 -1.8697404 6.2313257 -14.700166 2.8596187 -128.44852 0 263300 -128.44861 -128.44861 -0.59805291 0.43230267 -1.7890776 -0.4373838 -128.44861 0 263400 -128.44861 -128.44861 -0.0015270326 0.027680333 -0.011206011 -0.02105542 -128.44861 0 263500 -128.44861 -128.44861 -0.16325201 -0.095960352 -0.16352245 -0.23027322 -128.44861 0 263600 -128.44861 -128.44861 0.0026422892 0.0066593765 0.0030811487 -0.0018136578 -128.44861 0 263700 -128.44861 -128.44861 -1.0524765e-06 1.8625397e-05 2.0862303e-05 -4.264513e-05 -128.44861 0 263800 -128.44861 -128.44861 -2.4471378e-06 -2.1216437e-06 2.2995915e-07 -5.449729e-06 -128.44861 0 263834 -128.44861 -128.44861 -8.5891234e-06 -1.3519132e-05 -1.3214381e-05 9.6614357e-07 -128.44861 0 Loop time of 1.16365 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.446213918 -128.448611629 -128.448611629 Force two-norm initial, final = 0.718755 5.33944e-08 Force max component initial, final = 0.701935 3.79603e-08 Final line search alpha, max atom move = 1 3.79603e-08 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88798 | 0.88798 | 0.88798 | 0.0 | 76.31 Neigh | 0.11193 | 0.11193 | 0.11193 | 0.0 | 9.62 Comm | 0.044684 | 0.044684 | 0.044684 | 0.0 | 3.84 Output | 0.00017977 | 0.00017977 | 0.00017977 | 0.0 | 0.02 Modify | 0.00080204 | 0.00080204 | 0.00080204 | 0.0 | 0.07 Other | | 0.1181 | | | 10.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48167 ave 48167 max 48167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48167 Ave neighs/atom = 415.233 Neighbor list builds = 108 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 263834 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 263834 -128.41881 -128.41881 57.84207 -17.0833 3.7062699 186.90324 -128.41881 0 263900 -128.42009 -128.42009 0.51861092 1.0378848 1.0900887 -0.57214071 -128.42009 0 264000 -128.42016 -128.42016 -0.052466261 0.019934385 -0.10996209 -0.067371078 -128.42016 0 264100 -128.42016 -128.42016 -0.11360056 -0.20944104 -0.15451626 0.023155613 -128.42016 0 264200 -128.42016 -128.42016 -0.0058456878 -0.0068945444 -0.0083954385 -0.0022470806 -128.42016 0 264286 -128.42016 -128.42016 0.00076368316 -0.0049700488 0.0028097289 0.0044513694 -128.42016 0 Loop time of 0.784945 on 1 procs for 452 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.418807317 -128.420155613 -128.420155613 Force two-norm initial, final = 0.53712 2.19577e-05 Force max component initial, final = 0.524789 1.39582e-05 Final line search alpha, max atom move = 1 1.39582e-05 Iterations, force evaluations = 452 904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58738 | 0.58738 | 0.58738 | 0.0 | 74.83 Neigh | 0.086804 | 0.086804 | 0.086804 | 0.0 | 11.06 Comm | 0.030636 | 0.030636 | 0.030636 | 0.0 | 3.90 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.01 Modify | 0.0005827 | 0.0005827 | 0.0005827 | 0.0 | 0.07 Other | | 0.07943 | | | 10.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48167 ave 48167 max 48167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48167 Ave neighs/atom = 415.233 Neighbor list builds = 78 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 264286 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 264286 -128.40052 -128.40052 38.58451 -12.256001 3.4111413 124.59839 -128.40052 0 264300 -128.40101 -128.40101 3.9155761 -2.9673021 11.349371 3.3646593 -128.40101 0 264400 -128.40113 -128.40113 0.88273249 -1.3683605 0.85578132 3.1607767 -128.40113 0 264500 -128.40113 -128.40113 -0.15221536 -0.21579431 0.027563446 -0.26841521 -128.40113 0 264600 -128.40113 -128.40113 -0.00038338775 0.0078707499 -0.0082992914 -0.00072162172 -128.40113 0 264700 -128.40113 -128.40113 -0.00079660734 -0.0016844003 8.5804694e-05 -0.00079122645 -128.40113 0 264800 -128.40113 -128.40113 5.1313283e-08 6.3033035e-08 6.3021274e-08 2.7885541e-08 -128.40113 0 264810 -128.40113 -128.40113 -2.7839783e-09 -5.4895601e-09 2.9684804e-09 -5.8308552e-09 -128.40113 0 Loop time of 0.898455 on 1 procs for 524 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.400524527 -128.40113151 -128.40113151 Force two-norm initial, final = 0.358337 4.54044e-11 Force max component initial, final = 0.349925 1.63755e-11 Final line search alpha, max atom move = 1 1.63755e-11 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69141 | 0.69141 | 0.69141 | 0.0 | 76.96 Neigh | 0.077863 | 0.077863 | 0.077863 | 0.0 | 8.67 Comm | 0.034259 | 0.034259 | 0.034259 | 0.0 | 3.81 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.02 Modify | 0.00060868 | 0.00060868 | 0.00060868 | 0.0 | 0.07 Other | | 0.09417 | | | 10.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48191 ave 48191 max 48191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48191 Ave neighs/atom = 415.44 Neighbor list builds = 64 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 264810 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 264810 -128.39111 -128.39111 19.394485 -5.3111684 0.71816388 62.77646 -128.39111 0 264900 -128.39127 -128.39127 0.077942795 0.31636462 -0.93834434 0.85580811 -128.39127 0 265000 -128.39127 -128.39127 0.065059069 0.072671624 -0.066972905 0.18947849 -128.39127 0 265100 -128.39127 -128.39127 0.07481471 0.11410885 -0.033661775 0.14399706 -128.39127 0 265200 -128.39127 -128.39127 0.0053902076 -0.028921943 0.03805253 0.0070400357 -128.39127 0 265300 -128.39127 -128.39127 -8.2432857e-05 0.0013833611 -0.0017434128 0.00011275308 -128.39127 0 265400 -128.39127 -128.39127 -1.4791477e-07 -2.4840524e-06 -8.9975084e-08 2.1302831e-06 -128.39127 0 265500 -128.39127 -128.39127 -6.0311654e-09 -6.471687e-07 -2.9869115e-07 9.2776635e-07 -128.39127 0 265572 -128.39127 -128.39127 2.2173835e-07 7.2283084e-08 2.1408875e-07 3.7884323e-07 -128.39127 0 Loop time of 1.15463 on 1 procs for 762 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.391111831 -128.391272913 -128.391272913 Force two-norm initial, final = 0.180387 1.24045e-09 Force max component initial, final = 0.176329 1.06411e-09 Final line search alpha, max atom move = 1 1.06411e-09 Iterations, force evaluations = 762 1524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95846 | 0.95846 | 0.95846 | 0.0 | 83.01 Neigh | 0.026572 | 0.026572 | 0.026572 | 0.0 | 2.30 Comm | 0.042095 | 0.042095 | 0.042095 | 0.0 | 3.65 Output | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 0.02 Modify | 0.00086737 | 0.00086737 | 0.00086737 | 0.0 | 0.08 Other | | 0.1265 | | | 10.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48191 ave 48191 max 48191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48191 Ave neighs/atom = 415.44 Neighbor list builds = 28 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 265572 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 265572 -128.39054 -128.39054 3.0288252 1.6896023 0.70977843 6.6870947 -128.39054 0 265600 -128.39054 -128.39054 0.15509284 -0.26835124 0.98000514 -0.24637538 -128.39054 0 265700 -128.39054 -128.39054 -0.1287882 -0.17698839 -0.039367348 -0.17000885 -128.39054 0 265800 -128.39054 -128.39054 0.0021194755 -0.00093230048 -0.031319024 0.038609751 -128.39054 0 265900 -128.39054 -128.39054 -0.0011423175 0.002618686 0.0081475237 -0.014193162 -128.39054 0 266000 -128.39054 -128.39054 0.00013750787 0.000569464 0.00067130964 -0.00082825002 -128.39054 0 266100 -128.39054 -128.39054 2.5044877e-07 3.4582557e-06 4.354582e-06 -7.0614914e-06 -128.39054 0 266200 -128.39054 -128.39054 3.9891126e-09 -1.3501986e-09 3.0438174e-09 1.0273719e-08 -128.39054 0 266275 -128.39054 -128.39054 1.6755259e-10 2.4253686e-09 -6.2231856e-10 -1.3003923e-09 -128.39054 0 Loop time of 1.04067 on 1 procs for 703 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.390536067 -128.390537444 -128.390537444 Force two-norm initial, final = 0.0197044 1.43779e-11 Force max component initial, final = 0.0187844 6.81304e-12 Final line search alpha, max atom move = 1 6.81304e-12 Iterations, force evaluations = 703 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87987 | 0.87987 | 0.87987 | 0.0 | 84.55 Neigh | 0.0055439 | 0.0055439 | 0.0055439 | 0.0 | 0.53 Comm | 0.03794 | 0.03794 | 0.03794 | 0.0 | 3.65 Output | 0.00020504 | 0.00020504 | 0.00020504 | 0.0 | 0.02 Modify | 0.00081134 | 0.00081134 | 0.00081134 | 0.0 | 0.08 Other | | 0.1163 | | | 11.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48207 ave 48207 max 48207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48207 Ave neighs/atom = 415.578 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 266275 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 266275 -128.39872 -128.39872 -16.142874 4.3536561 -0.64481689 -52.137461 -128.39872 0 266300 -128.39882 -128.39882 1.4595271 0.16877951 3.2856215 0.92418045 -128.39882 0 266400 -128.39883 -128.39883 -0.01808878 -0.020653043 0.007129891 -0.040743188 -128.39883 0 266500 -128.39883 -128.39883 -0.12694389 -0.21106077 -0.0069418534 -0.16282905 -128.39883 0 266600 -128.39883 -128.39883 -0.040249764 -0.039625994 -0.14707094 0.065947644 -128.39883 0 266700 -128.39883 -128.39883 0.0012262392 -0.021153095 -0.0070163509 0.031848164 -128.39883 0 266800 -128.39883 -128.39883 -1.8549034e-05 -1.0198463e-05 -4.3563183e-05 -1.885455e-06 -128.39883 0 266900 -128.39883 -128.39883 -5.1932663e-06 -6.1968131e-06 -5.8800499e-06 -3.5029361e-06 -128.39883 0 267000 -128.39883 -128.39883 -7.4253951e-07 -5.8436555e-07 -7.8842766e-07 -8.5482531e-07 -128.39883 0 267100 -128.39883 -128.39883 9.7751128e-10 4.3743484e-09 -6.432636e-09 4.9908215e-09 -128.39883 0 267200 -128.39883 -128.39883 8.1983508e-10 6.7817324e-10 -3.1987834e-10 2.1012103e-09 -128.39883 0 267224 -128.39883 -128.39883 2.5306931e-10 1.5720097e-10 5.0212616e-10 9.9880804e-11 -128.39883 0 Loop time of 1.43 on 1 procs for 949 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.398720083 -128.398831884 -128.398831884 Force two-norm initial, final = 0.149705 1.86246e-12 Force max component initial, final = 0.146458 1.41043e-12 Final line search alpha, max atom move = 1 1.41043e-12 Iterations, force evaluations = 949 1898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1756 | 1.1756 | 1.1756 | 0.0 | 82.21 Neigh | 0.046257 | 0.046257 | 0.046257 | 0.0 | 3.23 Comm | 0.052551 | 0.052551 | 0.052551 | 0.0 | 3.67 Output | 0.0002625 | 0.0002625 | 0.0002625 | 0.0 | 0.02 Modify | 0.0010509 | 0.0010509 | 0.0010509 | 0.0 | 0.07 Other | | 0.1543 | | | 10.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48199 ave 48199 max 48199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48199 Ave neighs/atom = 415.509 Neighbor list builds = 48 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 267224 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 267224 -128.41574 -128.41574 -33.474121 10.519695 -2.9935874 -107.94847 -128.41574 0 267300 -128.41621 -128.41621 0.36391682 -4.5714069 2.6979826 2.9651747 -128.41621 0 267400 -128.41623 -128.41623 0.24087927 0.27978783 0.29244606 0.15040392 -128.41623 0 267500 -128.41623 -128.41623 0.028778505 0.04819609 0.020997031 0.017142393 -128.41623 0 267600 -128.41623 -128.41623 0.00046073065 0.001911469 -0.0043700918 0.0038408148 -128.41623 0 267700 -128.41623 -128.41623 0.00010550039 7.7573302e-05 0.00010718071 0.00013174716 -128.41623 0 267800 -128.41623 -128.41623 1.8814168e-06 -8.5168293e-06 5.7647847e-06 8.3962948e-06 -128.41623 0 267862 -128.41623 -128.41623 6.8105589e-07 -1.3939154e-07 6.2273845e-07 1.5598208e-06 -128.41623 0 Loop time of 1.02375 on 1 procs for 638 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.415741571 -128.416230951 -128.416230951 Force two-norm initial, final = 0.310434 5.26341e-09 Force max component initial, final = 0.303216 4.38137e-09 Final line search alpha, max atom move = 1 4.38137e-09 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77758 | 0.77758 | 0.77758 | 0.0 | 75.95 Neigh | 0.10464 | 0.10464 | 0.10464 | 0.0 | 10.22 Comm | 0.039234 | 0.039234 | 0.039234 | 0.0 | 3.83 Output | 0.00013566 | 0.00013566 | 0.00013566 | 0.0 | 0.01 Modify | 0.00069618 | 0.00069618 | 0.00069618 | 0.0 | 0.07 Other | | 0.1015 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48199 ave 48199 max 48199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48199 Ave neighs/atom = 415.509 Neighbor list builds = 98 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 267862 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 267862 -128.44188 -128.44188 -50.284474 14.042822 -2.6434703 -162.25277 -128.44188 0 267900 -128.44295 -128.44295 0.049371136 0.32789592 -1.4733357 1.2935532 -128.44295 0 268000 -128.44301 -128.44301 -0.16705082 -0.56322535 0.28060067 -0.21852776 -128.44301 0 268100 -128.44301 -128.44301 0.10103531 0.04364816 0.090456254 0.1690015 -128.44301 0 268200 -128.44301 -128.44301 -0.072471636 -0.12755316 -0.2319401 0.14207835 -128.44301 0 268300 -128.44301 -128.44301 -0.017543591 0.0016750892 -0.045559422 -0.0087464395 -128.44301 0 268400 -128.44301 -128.44301 0.069995126 0.01880856 0.096115404 0.095061415 -128.44301 0 268500 -128.44301 -128.44301 -0.0076917931 -0.001120994 0.0010826602 -0.023037046 -128.44301 0 268600 -128.44301 -128.44301 0.0019531985 0.0029361437 0.00076209803 0.0021613538 -128.44301 0 268700 -128.44301 -128.44301 0.00051968234 0.00041885027 -0.0012351081 0.0023753048 -128.44301 0 268800 -128.44301 -128.44301 -2.9381205e-05 -3.5177104e-05 -5.2155773e-05 -8.1073935e-07 -128.44301 0 268900 -128.44301 -128.44301 -1.0124406e-05 -1.0119667e-05 3.8781698e-05 -5.9035247e-05 -128.44301 0 268979 -128.44301 -128.44301 1.3798236e-08 1.1911652e-08 2.0472196e-08 9.0108589e-09 -128.44301 0 Loop time of 1.79021 on 1 procs for 1117 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.441882054 -128.443013479 -128.443013479 Force two-norm initial, final = 0.466077 9.43729e-11 Force max component initial, final = 0.45569 5.74859e-11 Final line search alpha, max atom move = 1 5.74859e-11 Iterations, force evaluations = 1117 2234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4468 | 1.4468 | 1.4468 | 0.0 | 80.82 Neigh | 0.078963 | 0.078963 | 0.078963 | 0.0 | 4.41 Comm | 0.066968 | 0.066968 | 0.066968 | 0.0 | 3.74 Output | 0.00029087 | 0.00029087 | 0.00029087 | 0.0 | 0.02 Modify | 0.0013654 | 0.0013654 | 0.0013654 | 0.0 | 0.08 Other | | 0.1958 | | | 10.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48199 ave 48199 max 48199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48199 Ave neighs/atom = 415.509 Neighbor list builds = 76 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 268979 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 268979 -128.47747 -128.47747 -67.748142 17.464743 -4.2779987 -216.43117 -128.47747 0 269000 -128.4792 -128.4792 39.659999 9.3749729 93.064043 16.540981 -128.4792 0 269100 -128.4795 -128.4795 -3.2233717 -5.8898166 -10.018995 6.2386961 -128.4795 0 269200 -128.47952 -128.47952 1.0086271 2.03492 0.27817535 0.71278586 -128.47952 0 269300 -128.47952 -128.47952 -0.13499639 0.88384101 -0.61281367 -0.67601651 -128.47952 0 269400 -128.47952 -128.47952 -0.048456461 -0.042747861 -0.059433274 -0.043188247 -128.47952 0 269500 -128.47952 -128.47952 0.030460454 0.04676747 0.029111906 0.015501984 -128.47952 0 269600 -128.47952 -128.47952 -0.036031438 -0.025398732 -0.079627567 -0.0030680148 -128.47952 0 269700 -128.47952 -128.47952 0.015994161 0.011394154 0.02046297 0.016125359 -128.47952 0 269800 -128.47952 -128.47952 0.00054830812 0.0093596746 0.0047064937 -0.012421244 -128.47952 0 269900 -128.47952 -128.47952 0.00017947309 0.00020958547 0.00016343791 0.00016539589 -128.47952 0 270000 -128.47952 -128.47952 4.6569087e-09 -9.494967e-07 6.3490319e-07 3.2856424e-07 -128.47952 0 270100 -128.47952 -128.47952 -1.6512696e-08 -1.6101656e-08 -1.7349515e-08 -1.6086918e-08 -128.47952 0 270200 -128.47952 -128.47952 -3.625074e-09 -5.6805574e-09 1.7385855e-08 -2.258052e-08 -128.47952 0 270225 -128.47952 -128.47952 1.2828146e-09 1.4952086e-09 -6.6483998e-11 2.4197193e-09 -128.47952 0 Loop time of 1.98647 on 1 procs for 1246 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.477466371 -128.479516264 -128.479516264 Force two-norm initial, final = 0.621389 9.51277e-12 Force max component initial, final = 0.607727 6.79442e-12 Final line search alpha, max atom move = 1 6.79442e-12 Iterations, force evaluations = 1246 2492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5492 | 1.5492 | 1.5492 | 0.0 | 77.99 Neigh | 0.15533 | 0.15533 | 0.15533 | 0.0 | 7.82 Comm | 0.075538 | 0.075538 | 0.075538 | 0.0 | 3.80 Output | 0.00031686 | 0.00031686 | 0.00031686 | 0.0 | 0.02 Modify | 0.0014026 | 0.0014026 | 0.0014026 | 0.0 | 0.07 Other | | 0.2046 | | | 10.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48231 ave 48231 max 48231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48231 Ave neighs/atom = 415.784 Neighbor list builds = 150 Dangerous builds = 97 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 270225 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 270225 -128.52294 -128.52294 -83.697762 20.499171 -4.1991585 -267.3933 -128.52294 0 270300 -128.52608 -128.52608 -3.9591315 4.5372302 -5.869058 -10.545567 -128.52608 0 270400 -128.52617 -128.52617 0.39764385 1.0652479 -0.18098763 0.30867127 -128.52617 0 270500 -128.52618 -128.52618 -0.092789777 0.13638767 0.13316841 -0.54792541 -128.52618 0 270600 -128.52618 -128.52618 0.15478415 0.17084035 0.14092012 0.15259198 -128.52618 0 270700 -128.52618 -128.52618 0.017027815 0.02626335 -0.027343295 0.052163391 -128.52618 0 270800 -128.52618 -128.52618 -0.12337299 -0.078916722 -0.2026149 -0.088587363 -128.52618 0 270900 -128.52618 -128.52618 0.0029487841 0.033361446 0.0053144677 -0.029829561 -128.52618 0 271000 -128.52618 -128.52618 0.0010085677 -0.0016786504 0.0049263234 -0.00022196994 -128.52618 0 271100 -128.52618 -128.52618 4.7025756e-07 -0.00023004888 -0.00043526785 0.00066672751 -128.52618 0 271200 -128.52618 -128.52618 -4.5525899e-07 7.4003575e-07 -2.3408404e-07 -1.8717287e-06 -128.52618 0 271300 -128.52618 -128.52618 1.4195018e-09 3.605609e-09 -2.9997262e-09 3.6526227e-09 -128.52618 0 271372 -128.52618 -128.52618 1.4275066e-08 2.1386284e-08 2.24622e-09 1.9192693e-08 -128.52618 0 Loop time of 1.82954 on 1 procs for 1147 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.522942256 -128.526177331 -128.526177331 Force two-norm initial, final = 0.767556 8.60568e-11 Force max component initial, final = 0.750619 6.00122e-11 Final line search alpha, max atom move = 1 6.00122e-11 Iterations, force evaluations = 1147 2294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4233 | 1.4233 | 1.4233 | 0.0 | 77.79 Neigh | 0.14716 | 0.14716 | 0.14716 | 0.0 | 8.04 Comm | 0.069339 | 0.069339 | 0.069339 | 0.0 | 3.79 Output | 0.00027537 | 0.00027537 | 0.00027537 | 0.0 | 0.02 Modify | 0.0013194 | 0.0013194 | 0.0013194 | 0.0 | 0.07 Other | | 0.1882 | | | 10.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48263 ave 48263 max 48263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48263 Ave neighs/atom = 416.06 Neighbor list builds = 150 Dangerous builds = 103 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 271372 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 271372 -128.57877 -128.57877 -99.920282 21.439153 -3.3062346 -317.89376 -128.57877 0 271400 -128.58299 -128.58299 25.719281 39.11865 40.38814 -2.3489455 -128.58299 0 271500 -128.58341 -128.58341 -1.4441332 -1.3467028 -1.2620845 -1.7236122 -128.58341 0 271600 -128.58343 -128.58343 -0.82285036 -1.4394904 -1.0057888 -0.023271864 -128.58343 0 271700 -128.58343 -128.58343 -0.10058655 -0.12031727 -0.041210281 -0.14023209 -128.58343 0 271800 -128.58343 -128.58343 -0.11311348 -0.16721457 0.15587434 -0.32800021 -128.58343 0 271900 -128.58343 -128.58343 -0.0036267344 -0.0059562432 0.0017292141 -0.006653174 -128.58343 0 272000 -128.58343 -128.58343 -4.941386e-05 -1.6099067e-05 -0.00013909378 6.9512679e-06 -128.58343 0 272100 -128.58343 -128.58343 7.0205604e-06 7.0483329e-06 6.9713598e-06 7.0419885e-06 -128.58343 0 272200 -128.58343 -128.58343 -7.199415e-10 4.5829497e-11 -1.4119265e-09 -7.9372754e-10 -128.58343 0 272237 -128.58343 -128.58343 -2.2736915e-09 -7.8837342e-10 -2.7453501e-09 -3.2873508e-09 -128.58343 0 Loop time of 1.42814 on 1 procs for 865 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.578772662 -128.58342983 -128.58342983 Force two-norm initial, final = 0.911864 1.36817e-11 Force max component initial, final = 0.892074 9.22503e-12 Final line search alpha, max atom move = 1 9.22503e-12 Iterations, force evaluations = 865 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0769 | 1.0769 | 1.0769 | 0.0 | 75.41 Neigh | 0.15159 | 0.15159 | 0.15159 | 0.0 | 10.61 Comm | 0.055285 | 0.055285 | 0.055285 | 0.0 | 3.87 Output | 0.0002079 | 0.0002079 | 0.0002079 | 0.0 | 0.01 Modify | 0.00091624 | 0.00091624 | 0.00091624 | 0.0 | 0.06 Other | | 0.1432 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48343 ave 48343 max 48343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48343 Ave neighs/atom = 416.75 Neighbor list builds = 146 Dangerous builds = 102 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 272237 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 272237 -128.64515 -128.64515 -118.21004 19.174917 -5.9277781 -367.87725 -128.64515 0 272300 -128.65127 -128.65127 4.1656737 8.5957558 -0.9285784 4.8298438 -128.65127 0 272400 -128.65148 -128.65148 1.2361753 2.9473797 -2.1151848 2.8763311 -128.65148 0 272500 -128.65149 -128.65149 0.11724616 0.14229931 0.1349132 0.074525982 -128.65149 0 272600 -128.65149 -128.65149 0.061648792 0.35987392 -0.20386435 0.028936808 -128.65149 0 272700 -128.65149 -128.65149 -0.028043675 -0.0073162678 -0.0044709655 -0.072343791 -128.65149 0 272800 -128.65149 -128.65149 -0.0071737174 -0.0028230392 -0.0098504543 -0.0088476585 -128.65149 0 272823 -128.65149 -128.65149 0.00042809167 -0.00031820767 0.0014288065 0.00017367621 -128.65149 0 Loop time of 1.00668 on 1 procs for 586 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.64515058 -128.65148768 -128.65148768 Force two-norm initial, final = 1.05415 7.83592e-06 Force max component initial, final = 1.03192 4.00622e-06 Final line search alpha, max atom move = 1 4.00622e-06 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73315 | 0.73315 | 0.73315 | 0.0 | 72.83 Neigh | 0.13562 | 0.13562 | 0.13562 | 0.0 | 13.47 Comm | 0.039892 | 0.039892 | 0.039892 | 0.0 | 3.96 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.01 Modify | 0.00068498 | 0.00068498 | 0.00068498 | 0.0 | 0.07 Other | | 0.0972 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48343 ave 48343 max 48343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48343 Ave neighs/atom = 416.75 Neighbor list builds = 122 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 272823 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 272823 -128.72205 -128.72205 -135.03229 14.549537 -5.279524 -414.36688 -128.72205 0 272900 -128.72997 -128.72997 1.1831979 0.52563609 -1.6334904 4.6574479 -128.72997 0 273000 -128.73017 -128.73017 0.33204343 -0.38548363 -2.2512906 3.6329046 -128.73017 0 273100 -128.73018 -128.73018 -0.0049103992 -0.51563368 0.22881177 0.27209071 -128.73018 0 273200 -128.73018 -128.73018 0.048318797 0.10265984 -0.014499242 0.056795794 -128.73018 0 273300 -128.73018 -128.73018 -0.026960149 -0.024189754 -0.042552481 -0.014138213 -128.73018 0 273400 -128.73018 -128.73018 0.014787918 0.014322735 0.01647411 0.01356691 -128.73018 0 273500 -128.73018 -128.73018 -0.004637095 -0.0075942538 0.0082198426 -0.014536874 -128.73018 0 273559 -128.73018 -128.73018 0.00052277755 0.00027592538 0.00030322023 0.00098918706 -128.73018 0 Loop time of 1.31447 on 1 procs for 736 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.722052447 -128.730178444 -128.730178444 Force two-norm initial, final = 1.18606 6.22996e-06 Force max component initial, final = 1.16178 2.77349e-06 Final line search alpha, max atom move = 1 2.77349e-06 Iterations, force evaluations = 736 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93879 | 0.93879 | 0.93879 | 0.0 | 71.42 Neigh | 0.19591 | 0.19591 | 0.19591 | 0.0 | 14.90 Comm | 0.052695 | 0.052695 | 0.052695 | 0.0 | 4.01 Output | 0.0001874 | 0.0001874 | 0.0001874 | 0.0 | 0.01 Modify | 0.00086451 | 0.00086451 | 0.00086451 | 0.0 | 0.07 Other | | 0.126 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48413 ave 48413 max 48413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48413 Ave neighs/atom = 417.353 Neighbor list builds = 188 Dangerous builds = 118 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 273559 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 273559 -128.80862 -128.80862 -146.49652 9.1219984 -4.3546001 -444.25695 -128.80862 0 273600 -128.81756 -128.81756 -31.743346 -44.294257 -15.725064 -35.210716 -128.81756 0 273700 -128.81827 -128.81827 -0.80536484 9.9866417 -7.2861633 -5.1165729 -128.81827 0 273800 -128.81833 -128.81833 -0.98898606 -2.4989289 -1.7106298 1.2426004 -128.81833 0 273900 -128.81833 -128.81833 -0.011825612 0.054983893 -0.23927596 0.14881523 -128.81833 0 274000 -128.81833 -128.81833 -0.011676094 -0.013176148 -0.011360383 -0.010491752 -128.81833 0 274016 -128.81833 -128.81833 0.0058443912 0.0010719946 0.010961971 0.0054992077 -128.81833 0 Loop time of 0.862401 on 1 procs for 457 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.808621303 -128.818333203 -128.818333203 Force two-norm initial, final = 1.27153 4.28674e-05 Force max component initial, final = 1.24492 3.07029e-05 Final line search alpha, max atom move = 1 3.07029e-05 Iterations, force evaluations = 457 914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58264 | 0.58264 | 0.58264 | 0.0 | 67.56 Neigh | 0.1656 | 0.1656 | 0.1656 | 0.0 | 19.20 Comm | 0.035335 | 0.035335 | 0.035335 | 0.0 | 4.10 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.01 Modify | 0.0005157 | 0.0005157 | 0.0005157 | 0.0 | 0.06 Other | | 0.07818 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48413 ave 48413 max 48413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48413 Ave neighs/atom = 417.353 Neighbor list builds = 161 Dangerous builds = 118 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 274016 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 274016 -128.90222 -128.90222 -153.49497 -1.5124396 2.1346252 -461.1071 -128.90222 0 274100 -128.91273 -128.91273 -6.8701262 -23.893639 16.050479 -12.767218 -128.91273 0 274200 -128.91287 -128.91287 -1.8903119 0.57145868 1.570733 -7.8131273 -128.91287 0 274300 -128.91287 -128.91287 -0.41735791 -0.36259315 -0.71381503 -0.17566556 -128.91287 0 274400 -128.91287 -128.91287 -0.37783668 -1.1022232 0.5424232 -0.57371003 -128.91287 0 274500 -128.91287 -128.91287 0.05560454 0.067723937 0.044426825 0.054662857 -128.91287 0 274600 -128.91287 -128.91287 0.013087981 0.018891819 0.010985468 0.0093866577 -128.91287 0 274700 -128.91287 -128.91287 0.020900424 0.0081634529 0.026383103 0.028154717 -128.91287 0 274800 -128.91287 -128.91287 -0.0026354162 -0.0025568869 -0.0019981171 -0.0033512447 -128.91287 0 274900 -128.91287 -128.91287 -2.1751549e-05 -2.3628185e-05 -2.3332191e-05 -1.829427e-05 -128.91287 0 275000 -128.91287 -128.91287 -4.2065462e-08 6.7414673e-08 -1.5253388e-07 -4.1077175e-08 -128.91287 0 275100 -128.91287 -128.91287 -1.9302061e-08 -1.7779922e-08 -2.6551363e-08 -1.3574898e-08 -128.91287 0 275114 -128.91287 -128.91287 3.3336476e-09 5.8591274e-09 -2.180253e-09 6.3220685e-09 -128.91287 0 Loop time of 1.85949 on 1 procs for 1098 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.90222191 -128.912873441 -128.912873441 Force two-norm initial, final = 1.31958 2.83986e-11 Force max component initial, final = 1.29141 1.77072e-11 Final line search alpha, max atom move = 1 1.77072e-11 Iterations, force evaluations = 1098 2196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.43 | 1.43 | 1.43 | 0.0 | 76.90 Neigh | 0.16404 | 0.16404 | 0.16404 | 0.0 | 8.82 Comm | 0.071036 | 0.071036 | 0.071036 | 0.0 | 3.82 Output | 0.00027275 | 0.00027275 | 0.00027275 | 0.0 | 0.01 Modify | 0.0013323 | 0.0013323 | 0.0013323 | 0.0 | 0.07 Other | | 0.1928 | | | 10.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48443 ave 48443 max 48443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48443 Ave neighs/atom = 417.612 Neighbor list builds = 158 Dangerous builds = 113 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 275114 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 275114 -128.99756 -128.99756 -154.20454 -18.400685 8.38078 -452.59371 -128.99756 0 275200 -129.0078 -129.0078 0.68812845 -1.6669985 5.2175138 -1.48613 -129.0078 0 275300 -129.008 -129.008 -0.097194098 -0.44923823 -0.42737377 0.5850297 -129.008 0 275400 -129.008 -129.008 -0.27776263 -1.4131218 0.71668652 -0.13685259 -129.008 0 275500 -129.008 -129.008 0.00051225486 0.017318723 -0.0024787343 -0.013303224 -129.008 0 275600 -129.008 -129.008 0.033007876 0.04117758 0.01652691 0.041319137 -129.008 0 275700 -129.008 -129.008 0.0027116481 0.010730307 0.0017174425 -0.0043128054 -129.008 0 275800 -129.008 -129.008 -0.0014314716 -0.0013108565 0.00048453871 -0.003468097 -129.008 0 275900 -129.008 -129.008 -4.4005693e-05 -0.0013800229 0.0016789499 -0.00043094414 -129.008 0 276000 -129.008 -129.008 2.6630496e-06 1.786564e-05 -0.00022201471 0.00021213822 -129.008 0 276100 -129.008 -129.008 -2.7606582e-06 -4.1519274e-06 -4.3473439e-06 2.1729659e-07 -129.008 0 276200 -129.008 -129.008 -8.3539936e-09 6.9000422e-08 1.1740845e-08 -1.0580325e-07 -129.008 0 276267 -129.008 -129.008 7.1220525e-10 3.8552184e-10 1.5648618e-09 1.8623205e-10 -129.008 0 Loop time of 1.94032 on 1 procs for 1153 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.997559716 -129.008003973 -129.008003973 Force two-norm initial, final = 1.29655 1.17631e-11 Force max component initial, final = 1.26685 4.37795e-12 Final line search alpha, max atom move = 1 4.37795e-12 Iterations, force evaluations = 1153 2306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4982 | 1.4982 | 1.4982 | 0.0 | 77.22 Neigh | 0.16385 | 0.16385 | 0.16385 | 0.0 | 8.44 Comm | 0.074202 | 0.074202 | 0.074202 | 0.0 | 3.82 Output | 0.00030112 | 0.00030112 | 0.00030112 | 0.0 | 0.02 Modify | 0.0014305 | 0.0014305 | 0.0014305 | 0.0 | 0.07 Other | | 0.2023 | | | 10.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48435 ave 48435 max 48435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48435 Ave neighs/atom = 417.543 Neighbor list builds = 152 Dangerous builds = 111 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 276267 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 276267 -129.08611 -129.08611 -143.3131 -39.752245 19.215055 -409.40212 -129.08611 0 276300 -129.09378 -129.09378 -51.775187 16.670999 -48.234305 -123.76225 -129.09378 0 276400 -129.09452 -129.09452 0.26033995 -2.3587672 3.4047729 -0.26498582 -129.09452 0 276500 -129.09458 -129.09458 -2.686656 -4.1025283 1.1185715 -5.0760112 -129.09458 0 276600 -129.09458 -129.09458 -0.09867207 0.21605223 0.097034162 -0.60910261 -129.09458 0 276700 -129.09458 -129.09458 -0.041628245 -0.27217406 -0.086870264 0.23415959 -129.09458 0 276800 -129.09458 -129.09458 0.015276302 0.015832552 0.010018296 0.019978058 -129.09458 0 276900 -129.09458 -129.09458 0.002717623 0.0025995305 0.0061080663 -0.00055472779 -129.09458 0 276918 -129.09458 -129.09458 -0.0044944172 -0.014798822 0.02146239 -0.020146819 -129.09458 0 Loop time of 1.13346 on 1 procs for 651 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.086108889 -129.094578598 -129.094578598 Force two-norm initial, final = 1.1779 9.59716e-05 Force max component initial, final = 1.14533 6.00131e-05 Final line search alpha, max atom move = 1 6.00131e-05 Iterations, force evaluations = 651 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82115 | 0.82115 | 0.82115 | 0.0 | 72.45 Neigh | 0.15777 | 0.15777 | 0.15777 | 0.0 | 13.92 Comm | 0.044971 | 0.044971 | 0.044971 | 0.0 | 3.97 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.02 Modify | 0.00075054 | 0.00075054 | 0.00075054 | 0.0 | 0.07 Other | | 0.1086 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48481 ave 48481 max 48481 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48481 Ave neighs/atom = 417.94 Neighbor list builds = 157 Dangerous builds = 103 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 276918 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 276918 -129.15582 -129.15582 -109.59459 -57.809843 37.975024 -308.94895 -129.15582 0 277000 -129.16059 -129.16059 -3.9886244 -5.9083928 1.4989874 -7.5564679 -129.16059 0 277100 -129.16067 -129.16067 0.051559868 0.99478777 -0.49471103 -0.34539714 -129.16067 0 277200 -129.16067 -129.16067 -0.007327999 -0.017894846 -0.01007727 0.0059881196 -129.16067 0 277227 -129.16067 -129.16067 0.0011940997 -0.00064498473 -0.00074913381 0.0049764177 -129.16067 0 Loop time of 0.601366 on 1 procs for 309 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.15582158 -129.160674455 -129.160674455 Force two-norm initial, final = 0.905411 4.11121e-05 Force max component initial, final = 0.863891 1.39164e-05 Final line search alpha, max atom move = 1 1.39164e-05 Iterations, force evaluations = 309 618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37777 | 0.37777 | 0.37777 | 0.0 | 62.82 Neigh | 0.14648 | 0.14648 | 0.14648 | 0.0 | 24.36 Comm | 0.026017 | 0.026017 | 0.026017 | 0.0 | 4.33 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.01 Modify | 0.00038123 | 0.00038123 | 0.00038123 | 0.0 | 0.06 Other | | 0.05065 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48489 ave 48489 max 48489 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48489 Ave neighs/atom = 418.009 Neighbor list builds = 142 Dangerous builds = 101 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 277227 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 277227 -129.1944 -129.1944 -61.77529 -78.376676 60.181531 -167.13072 -129.1944 0 277300 -129.19576 -129.19576 0.20425533 12.197409 -8.1229756 -3.4616678 -129.19576 0 277400 -129.19578 -129.19578 0.26027576 0.059321018 0.29399003 0.42751622 -129.19578 0 277500 -129.19579 -129.19579 -0.08868043 -0.10400796 -0.1209016 -0.041131729 -129.19579 0 277600 -129.19579 -129.19579 0.013947041 -0.0056802285 0.17225084 -0.12472949 -129.19579 0 277700 -129.19579 -129.19579 -0.0060551862 0.012758126 -0.013866738 -0.017056946 -129.19579 0 277709 -129.19579 -129.19579 -0.0012504894 0.0032167842 0.0040651696 -0.011033422 -129.19579 0 Loop time of 0.841635 on 1 procs for 482 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.19439733 -129.195785882 -129.195785882 Force two-norm initial, final = 0.552423 3.92138e-05 Force max component initial, final = 0.467174 3.08426e-05 Final line search alpha, max atom move = 1 3.08426e-05 Iterations, force evaluations = 482 964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61208 | 0.61208 | 0.61208 | 0.0 | 72.72 Neigh | 0.11346 | 0.11346 | 0.11346 | 0.0 | 13.48 Comm | 0.033559 | 0.033559 | 0.033559 | 0.0 | 3.99 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.01 Modify | 0.0005486 | 0.0005486 | 0.0005486 | 0.0 | 0.07 Other | | 0.08187 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48457 ave 48457 max 48457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48457 Ave neighs/atom = 417.733 Neighbor list builds = 109 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 277709 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 277709 -129.19651 -129.19651 -2.5948965 -88.479536 81.237308 -0.54246143 -129.19651 0 277800 -129.19656 -129.19656 -0.0023764644 -0.00062122613 -0.0037005523 -0.0028076149 -129.19656 0 277853 -129.19656 -129.19656 0.00016611283 -0.0006564293 0.0014935572 -0.00033878939 -129.19656 0 Loop time of 0.237234 on 1 procs for 144 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.196513447 -129.1965555 -129.1965555 Force two-norm initial, final = 0.3357 4.67496e-06 Force max component initial, final = 0.247278 4.17336e-06 Final line search alpha, max atom move = 1 4.17336e-06 Iterations, force evaluations = 144 288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19846 | 0.19846 | 0.19846 | 0.0 | 83.66 Neigh | 0.0024939 | 0.0024939 | 0.0024939 | 0.0 | 1.05 Comm | 0.0085192 | 0.0085192 | 0.0085192 | 0.0 | 3.59 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.01 Modify | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.07 Other | | 0.02755 | | | 11.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48489 ave 48489 max 48489 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48489 Ave neighs/atom = 418.009 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 277853 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 277853 -129.16752 -129.16752 48.74934 -88.332535 91.961016 142.61954 -129.16752 0 277900 -129.16847 -129.16847 1.8238666 2.5709857 0.35485114 2.545763 -129.16847 0 278000 -129.16852 -129.16852 1.231029 0.76997038 0.87472833 2.0483882 -129.16852 0 278100 -129.16852 -129.16852 -0.31014122 -0.2523894 -0.32246966 -0.35556458 -129.16852 0 278200 -129.16852 -129.16852 0.038862997 0.017099448 0.0035398575 0.095949685 -129.16852 0 278300 -129.16852 -129.16852 0.0042537036 0.0030430678 0.0008955932 0.0088224497 -129.16852 0 278400 -129.16852 -129.16852 0.00011279742 -0.00057036703 -0.00011092629 0.0010196856 -129.16852 0 278500 -129.16852 -129.16852 0.0018236271 0.0053468087 0.010121432 -0.0099973595 -129.16852 0 278600 -129.16852 -129.16852 0.0014065893 0.0014704068 0.0014202157 0.0013291453 -129.16852 0 278700 -129.16852 -129.16852 9.4858661e-08 9.819297e-07 1.4324239e-06 -2.1297776e-06 -129.16852 0 278798 -129.16852 -129.16852 4.0901159e-10 9.7663539e-10 -2.3330782e-10 4.837072e-10 -129.16852 0 Loop time of 1.48629 on 1 procs for 945 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.167516168 -129.168519583 -129.168519583 Force two-norm initial, final = 0.542368 4.98249e-12 Force max component initial, final = 0.398582 2.73038e-12 Final line search alpha, max atom move = 1 2.73038e-12 Iterations, force evaluations = 945 1890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1914 | 1.1914 | 1.1914 | 0.0 | 80.16 Neigh | 0.080374 | 0.080374 | 0.080374 | 0.0 | 5.41 Comm | 0.055043 | 0.055043 | 0.055043 | 0.0 | 3.70 Output | 0.00022078 | 0.00022078 | 0.00022078 | 0.0 | 0.01 Modify | 0.0010896 | 0.0010896 | 0.0010896 | 0.0 | 0.07 Other | | 0.1582 | | | 10.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48513 ave 48513 max 48513 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48513 Ave neighs/atom = 418.216 Neighbor list builds = 75 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 278798 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 278798 -129.1205 -129.1205 86.878276 17.857009 1.7702207 241.0076 -129.1205 0 278800 -129.12063 -129.12063 -3.3789884 10.989808 12.018081 -33.144855 -129.12063 0 278900 -129.12293 -129.12293 -5.392263 -5.2710985 -3.8252215 -7.080469 -129.12293 0 279000 -129.12298 -129.12298 -0.16584892 -0.23494673 0.18664109 -0.4492411 -129.12298 0 279100 -129.12298 -129.12298 -0.079229363 -0.20078659 0.46976634 -0.50666784 -129.12298 0 279200 -129.12298 -129.12298 0.11986619 0.098556744 0.07722993 0.18381191 -129.12298 0 279300 -129.12298 -129.12298 0.012241542 0.0094866188 0.014563053 0.012674954 -129.12298 0 279400 -129.12298 -129.12298 8.6226247e-05 -0.0018491126 0.0012771349 0.00083065649 -129.12298 0 279500 -129.12298 -129.12298 1.0566503e-05 -6.7190205e-06 -3.1117357e-05 6.9535888e-05 -129.12298 0 Loop time of 1.16935 on 1 procs for 702 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.120496553 -129.122984037 -129.122984037 Force two-norm initial, final = 0.691482 2.59652e-07 Force max component initial, final = 0.673641 1.94349e-07 Final line search alpha, max atom move = 1 1.94349e-07 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90124 | 0.90124 | 0.90124 | 0.0 | 77.07 Neigh | 0.10172 | 0.10172 | 0.10172 | 0.0 | 8.70 Comm | 0.044522 | 0.044522 | 0.044522 | 0.0 | 3.81 Output | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 0.02 Modify | 0.00080347 | 0.00080347 | 0.00080347 | 0.0 | 0.07 Other | | 0.1209 | | | 10.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48481 ave 48481 max 48481 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48481 Ave neighs/atom = 417.94 Neighbor list builds = 102 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 279500 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 279500 -129.06738 -129.06738 98.223799 -73.094751 83.966077 283.80007 -129.06738 0 279600 -129.07081 -129.07081 1.6534637 1.8840523 0.056177796 3.0201611 -129.07081 0 279700 -129.07083 -129.07083 -0.0005182812 0.15465365 -0.19125863 0.035050142 -129.07083 0 279800 -129.07083 -129.07083 0.11237582 -0.06947921 0.15252304 0.25408362 -129.07083 0 279900 -129.07083 -129.07083 -0.10746512 -0.056315559 -0.16023511 -0.10584468 -129.07083 0 280000 -129.07083 -129.07083 -0.047537203 -0.044956673 -0.016261175 -0.081393761 -129.07083 0 280100 -129.07083 -129.07083 -0.18298913 -0.19578782 -0.24732243 -0.10585714 -129.07083 0 280200 -129.07083 -129.07083 -0.075208387 -0.14134682 -0.062369967 -0.021908373 -129.07083 0 280300 -129.07083 -129.07083 -0.0015595999 0.0059514635 -0.0095671075 -0.0010631555 -129.07083 0 280400 -129.07083 -129.07083 -5.3272404e-06 -1.5446467e-05 -1.1932615e-05 1.1397361e-05 -129.07083 0 280410 -129.07083 -129.07083 -9.0065632e-07 1.1422509e-05 9.3506137e-06 -2.3475092e-05 -129.07083 0 Loop time of 1.45597 on 1 procs for 910 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.06738233 -129.070830592 -129.070830592 Force two-norm initial, final = 0.869921 9.62776e-08 Force max component initial, final = 0.793442 6.56267e-08 Final line search alpha, max atom move = 1 6.56267e-08 Iterations, force evaluations = 910 1820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1542 | 1.1542 | 1.1542 | 0.0 | 79.27 Neigh | 0.092423 | 0.092423 | 0.092423 | 0.0 | 6.35 Comm | 0.054509 | 0.054509 | 0.054509 | 0.0 | 3.74 Output | 0.00022864 | 0.00022864 | 0.00022864 | 0.0 | 0.02 Modify | 0.0010979 | 0.0010979 | 0.0010979 | 0.0 | 0.08 Other | | 0.1535 | | | 10.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48481 ave 48481 max 48481 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48481 Ave neighs/atom = 417.94 Neighbor list builds = 96 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 280410 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 280410 -129.01024 -129.01024 107.15914 -65.619424 78.156647 308.94019 -129.01024 0 280500 -129.01423 -129.01423 0.85619627 0.44363913 -9.8484489 11.973399 -129.01423 0 280600 -129.01427 -129.01427 -1.0409655 -1.0585202 -0.68002484 -1.3843513 -129.01427 0 280700 -129.01427 -129.01427 -0.024045853 -0.027217398 0.052682252 -0.097602414 -129.01427 0 280800 -129.01427 -129.01427 0.0020004716 0.012352054 0.0028655101 -0.009216149 -129.01427 0 280887 -129.01427 -129.01427 -0.00062575923 -0.0016614204 -0.0011738497 0.00095799236 -129.01427 0 Loop time of 0.86332 on 1 procs for 477 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.01023509 -129.014272217 -129.014272217 Force two-norm initial, final = 0.929564 9.7916e-06 Force max component initial, final = 0.86397 4.64838e-06 Final line search alpha, max atom move = 1 4.64838e-06 Iterations, force evaluations = 477 954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6187 | 0.6187 | 0.6187 | 0.0 | 71.66 Neigh | 0.12524 | 0.12524 | 0.12524 | 0.0 | 14.51 Comm | 0.034721 | 0.034721 | 0.034721 | 0.0 | 4.02 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.01 Modify | 0.00059748 | 0.00059748 | 0.00059748 | 0.0 | 0.07 Other | | 0.08396 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48403 ave 48403 max 48403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48403 Ave neighs/atom = 417.267 Neighbor list builds = 118 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 280887 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 280887 -128.95663 -128.95663 103.50949 -57.248071 67.86313 299.9134 -128.95663 0 280900 -128.95962 -128.95962 -7.473253 -7.2701801 -3.9185662 -11.231013 -128.95962 0 281000 -128.96032 -128.96032 0.50755581 -0.22579298 0.63310531 1.1153551 -128.96032 0 281100 -128.96034 -128.96034 -0.15021022 0.082446648 -0.3439333 -0.18914402 -128.96034 0 281200 -128.96034 -128.96034 0.0023728931 0.009382349 -0.0085981387 0.006334469 -128.96034 0 281278 -128.96034 -128.96034 -0.00016095738 0.0013068564 5.3544301e-06 -0.001795083 -128.96034 0 Loop time of 0.716549 on 1 procs for 391 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.956631981 -128.960342159 -128.960342159 Force two-norm initial, final = 0.893688 1.06315e-05 Force max component initial, final = 0.838988 5.0214e-06 Final line search alpha, max atom move = 1 5.0214e-06 Iterations, force evaluations = 391 782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49637 | 0.49637 | 0.49637 | 0.0 | 69.27 Neigh | 0.12426 | 0.12426 | 0.12426 | 0.0 | 17.34 Comm | 0.029007 | 0.029007 | 0.029007 | 0.0 | 4.05 Output | 0.00013041 | 0.00013041 | 0.00013041 | 0.0 | 0.02 Modify | 0.00045013 | 0.00045013 | 0.00045013 | 0.0 | 0.06 Other | | 0.06633 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48395 ave 48395 max 48395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48395 Ave neighs/atom = 417.198 Neighbor list builds = 118 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 281278 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 281278 -128.91034 -128.91034 90.027384 -47.101651 54.970215 262.21359 -128.91034 0 281300 -128.91288 -128.91288 12.911428 -32.401548 60.559935 10.575899 -128.91288 0 281400 -128.91317 -128.91317 -3.1653792 -6.3440264 -1.2778431 -1.8742682 -128.91317 0 281500 -128.91319 -128.91319 0.28072304 0.40663969 0.20199242 0.23353701 -128.91319 0 281600 -128.91319 -128.91319 0.13275085 0.069422361 0.46258395 -0.13375376 -128.91319 0 281700 -128.91319 -128.91319 -0.003765496 -0.014248983 -0.17121514 0.17416764 -128.91319 0 281800 -128.91319 -128.91319 -0.0013350073 -0.011216382 -0.067808232 0.075019593 -128.91319 0 281900 -128.91319 -128.91319 0.012901641 0.0023618273 0.008143767 0.028199329 -128.91319 0 282000 -128.91319 -128.91319 -0.0012393916 0.00064444794 -0.0048990648 0.0005364422 -128.91319 0 282100 -128.91319 -128.91319 -3.8608747e-05 0.00097754892 -0.0012087306 0.00011535547 -128.91319 0 282200 -128.91319 -128.91319 -1.1713672e-05 -1.5919806e-05 -9.6900312e-06 -9.5311777e-06 -128.91319 0 282247 -128.91319 -128.91319 1.7699215e-05 1.4721232e-05 1.6609189e-05 2.1767225e-05 -128.91319 0 Loop time of 1.60358 on 1 procs for 969 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.910340162 -128.91318842 -128.91318842 Force two-norm initial, final = 0.777534 8.72166e-08 Force max component initial, final = 0.73375 6.0909e-08 Final line search alpha, max atom move = 1 6.0909e-08 Iterations, force evaluations = 969 1938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2593 | 1.2593 | 1.2593 | 0.0 | 78.53 Neigh | 0.1129 | 0.1129 | 0.1129 | 0.0 | 7.04 Comm | 0.060434 | 0.060434 | 0.060434 | 0.0 | 3.77 Output | 0.00026131 | 0.00026131 | 0.00026131 | 0.0 | 0.02 Modify | 0.0012124 | 0.0012124 | 0.0012124 | 0.0 | 0.08 Other | | 0.1695 | | | 10.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48403 ave 48403 max 48403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48403 Ave neighs/atom = 417.267 Neighbor list builds = 102 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 282247 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 282247 -128.87323 -128.87323 74.008906 -35.242334 43.367775 213.90128 -128.87323 0 282300 -128.87504 -128.87504 0.86330834 5.9399583 -1.3353035 -2.0147297 -128.87504 0 282400 -128.87511 -128.87511 -0.63186449 -0.13319627 -1.247029 -0.51536823 -128.87511 0 282500 -128.87511 -128.87511 0.0063259202 -0.10757952 -0.14384347 0.27040074 -128.87511 0 282600 -128.87511 -128.87511 0.1411769 0.23263481 -0.5629027 0.7537986 -128.87511 0 282700 -128.87511 -128.87511 1.8348758e-05 -0.00025316077 8.8201763e-05 0.00022000528 -128.87511 0 282800 -128.87511 -128.87511 -0.0016233453 -0.00017851471 0.00026935265 -0.0049608737 -128.87511 0 282900 -128.87511 -128.87511 -4.8899761e-06 -2.042206e-06 -5.070296e-05 3.8075237e-05 -128.87511 0 282954 -128.87511 -128.87511 -6.6720429e-07 -2.0735935e-06 -1.5945704e-06 1.666551e-06 -128.87511 0 Loop time of 1.21657 on 1 procs for 707 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.873228384 -128.875112306 -128.875112306 Force two-norm initial, final = 0.631814 1.35981e-08 Force max component initial, final = 0.598721 5.80572e-09 Final line search alpha, max atom move = 1 5.80572e-09 Iterations, force evaluations = 707 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92471 | 0.92471 | 0.92471 | 0.0 | 76.01 Neigh | 0.11862 | 0.11862 | 0.11862 | 0.0 | 9.75 Comm | 0.047214 | 0.047214 | 0.047214 | 0.0 | 3.88 Output | 0.0001936 | 0.0001936 | 0.0001936 | 0.0 | 0.02 Modify | 0.0008266 | 0.0008266 | 0.0008266 | 0.0 | 0.07 Other | | 0.125 | | | 10.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48411 ave 48411 max 48411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48411 Ave neighs/atom = 417.336 Neighbor list builds = 118 Dangerous builds = 81 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 282954 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 282954 -128.84623 -128.84623 54.535455 -25.782489 31.983015 157.40584 -128.84623 0 283000 -128.8472 -128.8472 0.98279509 1.6453951 1.8120791 -0.50908889 -128.8472 0 283100 -128.84725 -128.84725 1.2387563 2.9811405 0.46345692 0.27167165 -128.84725 0 283200 -128.84725 -128.84725 0.0049542744 -0.11420519 0.43072684 -0.30165883 -128.84725 0 283300 -128.84725 -128.84725 -0.36311139 -0.23132985 -0.025898467 -0.83210584 -128.84725 0 283400 -128.84725 -128.84725 0.01681849 -0.15458758 0.070423194 0.13461985 -128.84725 0 283500 -128.84725 -128.84725 0.11058094 0.033947879 0.22866539 0.069129563 -128.84725 0 283600 -128.84725 -128.84725 0.0057539282 0.034440122 -0.03796577 0.020787433 -128.84725 0 283700 -128.84725 -128.84725 -0.00089824353 0.0063182693 -0.0099089938 0.00089599389 -128.84725 0 283800 -128.84725 -128.84725 -3.1942677e-06 -9.6300251e-06 2.3844417e-06 -2.3372199e-06 -128.84725 0 283900 -128.84725 -128.84725 3.5101329e-08 1.2992072e-07 -5.5877658e-08 3.1260927e-08 -128.84725 0 284000 -128.84725 -128.84725 -1.2331684e-09 -3.9896485e-10 -4.5146028e-09 1.2140625e-09 -128.84725 0 284019 -128.84725 -128.84725 8.1810022e-10 1.0553901e-09 5.8165573e-10 8.172548e-10 -128.84725 0 Loop time of 1.63211 on 1 procs for 1065 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.846231391 -128.847251283 -128.847251283 Force two-norm initial, final = 0.464795 4.27961e-12 Force max component initial, final = 0.440689 2.95538e-12 Final line search alpha, max atom move = 1 2.95538e-12 Iterations, force evaluations = 1065 2130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3175 | 1.3175 | 1.3175 | 0.0 | 80.73 Neigh | 0.080179 | 0.080179 | 0.080179 | 0.0 | 4.91 Comm | 0.060681 | 0.060681 | 0.060681 | 0.0 | 3.72 Output | 0.00026822 | 0.00026822 | 0.00026822 | 0.0 | 0.02 Modify | 0.0012476 | 0.0012476 | 0.0012476 | 0.0 | 0.08 Other | | 0.1722 | | | 10.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48393 ave 48393 max 48393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48393 Ave neighs/atom = 417.181 Neighbor list builds = 78 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 284019 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 284019 -128.82974 -128.82974 32.682495 -15.646773 18.09231 95.60195 -128.82974 0 284100 -128.83011 -128.83011 -5.6755227 -2.6129594 -6.7308258 -7.682783 -128.83011 0 284200 -128.83012 -128.83012 0.019830492 0.018191619 0.048387736 -0.0070878787 -128.83012 0 284300 -128.83012 -128.83012 0.014616914 0.03555541 -0.044591655 0.052886987 -128.83012 0 284400 -128.83012 -128.83012 0.024370347 -0.015615126 0.0085717093 0.080154459 -128.83012 0 284500 -128.83012 -128.83012 -0.0012588712 -0.025526606 0.01106292 0.010687073 -128.83012 0 284598 -128.83012 -128.83012 -0.00042195501 -0.00043399654 -0.0004921253 -0.00033974318 -128.83012 0 Loop time of 0.935213 on 1 procs for 579 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.829738326 -128.830123979 -128.830123979 Force two-norm initial, final = 0.281693 2.24384e-06 Force max component initial, final = 0.267703 1.37818e-06 Final line search alpha, max atom move = 1 1.37818e-06 Iterations, force evaluations = 579 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72959 | 0.72959 | 0.72959 | 0.0 | 78.01 Neigh | 0.072936 | 0.072936 | 0.072936 | 0.0 | 7.80 Comm | 0.03568 | 0.03568 | 0.03568 | 0.0 | 3.82 Output | 0.00011754 | 0.00011754 | 0.00011754 | 0.0 | 0.01 Modify | 0.00066972 | 0.00066972 | 0.00066972 | 0.0 | 0.07 Other | | 0.09622 | | | 10.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48409 ave 48409 max 48409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48409 Ave neighs/atom = 417.319 Neighbor list builds = 70 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 284598 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 284598 -128.82385 -128.82385 11.509827 -6.7935841 6.5647069 34.758358 -128.82385 0 284600 -128.82386 -128.82386 -0.25881487 2.2196079 1.4192528 -4.4153052 -128.82386 0 284700 -128.82391 -128.82391 0.037727305 -0.20744779 0.087285606 0.2333441 -128.82391 0 284800 -128.82391 -128.82391 0.067814637 0.014503855 0.15884286 0.030097193 -128.82391 0 284900 -128.82391 -128.82391 0.0092618587 0.008841183 0.18038798 -0.16144359 -128.82391 0 285000 -128.82391 -128.82391 7.5861542e-05 5.2548645e-05 -0.00027802565 0.00045306163 -128.82391 0 285100 -128.82391 -128.82391 -6.2182241e-05 -6.6409075e-05 -5.2717627e-05 -6.742002e-05 -128.82391 0 285200 -128.82391 -128.82391 -2.7620207e-07 -2.8977507e-07 -1.1842965e-07 -4.2040149e-07 -128.82391 0 285295 -128.82391 -128.82391 2.5600066e-08 -1.2334616e-08 3.7911402e-08 5.1223411e-08 -128.82391 0 Loop time of 1.07445 on 1 procs for 697 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.823854388 -128.823906408 -128.823906408 Force two-norm initial, final = 0.102952 1.82913e-10 Force max component initial, final = 0.0973402 1.4345e-10 Final line search alpha, max atom move = 1 1.4345e-10 Iterations, force evaluations = 697 1394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88951 | 0.88951 | 0.88951 | 0.0 | 82.79 Neigh | 0.02649 | 0.02649 | 0.02649 | 0.0 | 2.47 Comm | 0.039222 | 0.039222 | 0.039222 | 0.0 | 3.65 Output | 0.00015855 | 0.00015855 | 0.00015855 | 0.0 | 0.01 Modify | 0.00081801 | 0.00081801 | 0.00081801 | 0.0 | 0.08 Other | | 0.1182 | | | 11.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48430 ave 48430 max 48430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48430 Ave neighs/atom = 417.5 Neighbor list builds = 22 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 285295 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 285295 -128.82856 -128.82856 -9.6487864 2.7971138 -5.1273867 -26.616086 -128.82856 0 285300 -128.82857 -128.82857 6.3187264 12.651209 17.369942 -11.064972 -128.82857 0 285400 -128.82858 -128.82858 0.013703896 -0.08219248 0.084066719 0.039237448 -128.82858 0 285500 -128.82858 -128.82858 -0.0020783498 -0.0018715555 -0.013290796 0.0089273017 -128.82858 0 285600 -128.82858 -128.82858 -0.012019971 -0.001864472 -0.010083342 -0.024112099 -128.82858 0 285700 -128.82858 -128.82858 0.00017428044 -0.00023024173 0.00060071447 0.00015236858 -128.82858 0 285800 -128.82858 -128.82858 1.7626908e-09 6.3024209e-08 -5.597022e-08 -1.7659163e-09 -128.82858 0 285810 -128.82858 -128.82858 -2.1400718e-08 -3.3388901e-08 -6.1685157e-09 -2.4644738e-08 -128.82858 0 Loop time of 0.797227 on 1 procs for 515 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.828555018 -128.828583148 -128.828583148 Force two-norm initial, final = 0.0777172 1.24724e-10 Force max component initial, final = 0.0745408 9.35054e-11 Final line search alpha, max atom move = 1 9.35054e-11 Iterations, force evaluations = 515 1030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65668 | 0.65668 | 0.65668 | 0.0 | 82.37 Neigh | 0.023748 | 0.023748 | 0.023748 | 0.0 | 2.98 Comm | 0.02917 | 0.02917 | 0.02917 | 0.0 | 3.66 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.02 Modify | 0.0006299 | 0.0006299 | 0.0006299 | 0.0 | 0.08 Other | | 0.08686 | | | 10.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48422 ave 48422 max 48422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48422 Ave neighs/atom = 417.431 Neighbor list builds = 22 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 285810 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 285810 -128.84387 -128.84387 -27.233802 16.393724 -15.632611 -82.462519 -128.84387 0 285900 -128.84417 -128.84417 0.026447592 0.72496292 -1.2825168 0.63689667 -128.84417 0 286000 -128.84417 -128.84417 -0.04961661 0.96573312 -1.152501 0.037918006 -128.84417 0 286100 -128.84417 -128.84417 0.048673173 -0.042767082 0.076392661 0.11239394 -128.84417 0 286200 -128.84417 -128.84417 -0.037895074 -0.0092569305 -0.090964209 -0.013464082 -128.84417 0 286300 -128.84417 -128.84417 -0.0012216478 -0.0013902719 -0.00062101848 -0.0016536531 -128.84417 0 286389 -128.84417 -128.84417 -0.0012623795 0.0012103596 -0.0062493878 0.0012518898 -128.84417 0 Loop time of 0.970953 on 1 procs for 579 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.843872615 -128.844174418 -128.844174418 Force two-norm initial, final = 0.244373 1.85206e-05 Force max component initial, final = 0.230936 1.74999e-05 Final line search alpha, max atom move = 1 1.74999e-05 Iterations, force evaluations = 579 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73096 | 0.73096 | 0.73096 | 0.0 | 75.28 Neigh | 0.10536 | 0.10536 | 0.10536 | 0.0 | 10.85 Comm | 0.037601 | 0.037601 | 0.037601 | 0.0 | 3.87 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.01 Modify | 0.00067425 | 0.00067425 | 0.00067425 | 0.0 | 0.07 Other | | 0.09622 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48454 ave 48454 max 48454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48454 Ave neighs/atom = 417.707 Neighbor list builds = 98 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 286389 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 286389 -128.86972 -128.86972 -45.015684 25.05063 -24.22446 -135.87322 -128.86972 0 286400 -128.87041 -128.87041 -17.709666 -20.765961 12.466345 -44.829383 -128.87041 0 286500 -128.87056 -128.87056 -1.337725 -2.2584577 0.26036553 -2.015083 -128.87056 0 286600 -128.87056 -128.87056 -0.23102575 -0.52743457 -0.5400113 0.37436862 -128.87056 0 286700 -128.87056 -128.87056 0.010653698 0.089453013 0.079483693 -0.13697561 -128.87056 0 286800 -128.87056 -128.87056 0.014837389 -0.00038879665 0.018382509 0.026518454 -128.87056 0 286806 -128.87056 -128.87056 0.0023642355 -0.014109922 -0.0011811319 0.022383761 -128.87056 0 Loop time of 0.760188 on 1 procs for 417 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.869719746 -128.870564936 -128.870564936 Force two-norm initial, final = 0.401066 7.82608e-05 Force max component initial, final = 0.380477 6.26809e-05 Final line search alpha, max atom move = 1 6.26809e-05 Iterations, force evaluations = 417 834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53328 | 0.53328 | 0.53328 | 0.0 | 70.15 Neigh | 0.12392 | 0.12392 | 0.12392 | 0.0 | 16.30 Comm | 0.030543 | 0.030543 | 0.030543 | 0.0 | 4.02 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.02 Modify | 0.00048018 | 0.00048018 | 0.00048018 | 0.0 | 0.06 Other | | 0.07184 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48470 ave 48470 max 48470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48470 Ave neighs/atom = 417.845 Neighbor list builds = 116 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 286806 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 286806 -128.90564 -128.90564 -63.85855 31.920079 -37.064808 -186.43092 -128.90564 0 286900 -128.90724 -128.90724 -1.7842198 1.8917281 -5.507594 -1.7367936 -128.90724 0 287000 -128.90726 -128.90726 -0.013676235 -0.19534528 0.040506658 0.11380991 -128.90726 0 287100 -128.90726 -128.90726 -0.23415224 -0.071585744 -0.34104607 -0.2898249 -128.90726 0 287200 -128.90726 -128.90726 0.13024085 -0.034313196 0.42802597 -0.0029902101 -128.90726 0 287300 -128.90726 -128.90726 -0.0031115725 -0.00277781 -0.003433501 -0.0031234066 -128.90726 0 287315 -128.90726 -128.90726 0.0024720526 8.9800419e-05 0.015115528 -0.0077891709 -128.90726 0 Loop time of 0.909894 on 1 procs for 509 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.905636101 -128.907264341 -128.907264341 Force two-norm initial, final = 0.551019 4.79266e-05 Force max component initial, final = 0.52197 4.23124e-05 Final line search alpha, max atom move = 1 4.23124e-05 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65812 | 0.65812 | 0.65812 | 0.0 | 72.33 Neigh | 0.12575 | 0.12575 | 0.12575 | 0.0 | 13.82 Comm | 0.036698 | 0.036698 | 0.036698 | 0.0 | 4.03 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.01 Modify | 0.00061321 | 0.00061321 | 0.00061321 | 0.0 | 0.07 Other | | 0.08858 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48494 ave 48494 max 48494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48494 Ave neighs/atom = 418.052 Neighbor list builds = 122 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 287315 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 287315 -128.95073 -128.95073 -78.434354 39.985287 -47.51731 -227.77104 -128.95073 0 287400 -128.95317 -128.95317 -1.3588091 -6.7298688 -1.3784531 4.0318945 -128.95317 0 287500 -128.95322 -128.95322 -0.096526047 -0.11196663 -0.043971137 -0.13364037 -128.95322 0 287600 -128.95323 -128.95323 0.21227354 -0.30583408 0.24392167 0.69873304 -128.95323 0 287700 -128.95323 -128.95323 0.011669514 -0.012292422 -0.007861982 0.055162948 -128.95323 0 287800 -128.95323 -128.95323 -0.0015789031 0.00026716026 -0.0024741704 -0.0025296991 -128.95323 0 287900 -128.95323 -128.95323 -0.00060108257 -0.00099541529 8.5476652e-05 -0.00089330907 -128.95323 0 288000 -128.95323 -128.95323 -6.9720294e-05 -0.00014916943 4.3202e-05 -0.00010319346 -128.95323 0 288100 -128.95323 -128.95323 -8.6442161e-08 -1.3723189e-07 -2.2534898e-08 -9.9559696e-08 -128.95323 0 288139 -128.95323 -128.95323 9.898887e-09 2.649578e-08 1.255574e-08 -9.3548589e-09 -128.95323 0 Loop time of 1.40176 on 1 procs for 824 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.950725873 -128.953227221 -128.953227221 Force two-norm initial, final = 0.675034 8.62394e-11 Force max component initial, final = 0.637575 7.41413e-11 Final line search alpha, max atom move = 1 7.41413e-11 Iterations, force evaluations = 824 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0579 | 1.0579 | 1.0579 | 0.0 | 75.47 Neigh | 0.14773 | 0.14773 | 0.14773 | 0.0 | 10.54 Comm | 0.054199 | 0.054199 | 0.054199 | 0.0 | 3.87 Output | 0.00019884 | 0.00019884 | 0.00019884 | 0.0 | 0.01 Modify | 0.00095487 | 0.00095487 | 0.00095487 | 0.0 | 0.07 Other | | 0.1407 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48486 ave 48486 max 48486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48486 Ave neighs/atom = 417.983 Neighbor list builds = 144 Dangerous builds = 102 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 288139 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 288139 -129.00319 -129.00319 -90.225217 48.263961 -58.187718 -260.7519 -129.00319 0 288200 -129.00636 -129.00636 -3.3666695 -5.3771881 -4.7778683 0.055047836 -129.00636 0 288300 -129.00649 -129.00649 0.67428237 2.7208224 -3.6113864 2.9134111 -129.00649 0 288400 -129.00649 -129.00649 -0.19865465 -0.25979351 0.029451646 -0.36562209 -129.00649 0 288500 -129.00649 -129.00649 0.2427473 0.17641313 0.51041207 0.041416697 -129.00649 0 288600 -129.00649 -129.00649 0.27082965 0.14065882 0.44316181 0.22866832 -129.00649 0 288700 -129.00649 -129.00649 -0.053824804 0.077510969 -0.22667 -0.012315384 -129.00649 0 288800 -129.00649 -129.00649 -0.05743963 0.066382843 -0.001234006 -0.23746773 -129.00649 0 288900 -129.00649 -129.00649 0.026137142 0.034820585 0.041797883 0.0017929586 -129.00649 0 289000 -129.00649 -129.00649 -0.0026784162 -0.0014798462 -0.0046936433 -0.0018617592 -129.00649 0 289075 -129.00649 -129.00649 1.8437084e-05 8.3657495e-05 1.5924061e-05 -4.4270304e-05 -129.00649 0 Loop time of 1.55104 on 1 procs for 936 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.003187525 -129.006492087 -129.006492087 Force two-norm initial, final = 0.775929 9.282e-07 Force max component initial, final = 0.729695 2.34015e-07 Final line search alpha, max atom move = 1 2.34015e-07 Iterations, force evaluations = 936 1872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.187 | 1.187 | 1.187 | 0.0 | 76.53 Neigh | 0.14631 | 0.14631 | 0.14631 | 0.0 | 9.43 Comm | 0.059507 | 0.059507 | 0.059507 | 0.0 | 3.84 Output | 0.00023222 | 0.00023222 | 0.00023222 | 0.0 | 0.01 Modify | 0.0010796 | 0.0010796 | 0.0010796 | 0.0 | 0.07 Other | | 0.1569 | | | 10.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48478 ave 48478 max 48478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48478 Ave neighs/atom = 417.914 Neighbor list builds = 138 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 289075 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 289075 -129.05954 -129.05954 -95.102364 57.176426 -66.960773 -275.52274 -129.05954 0 289100 -129.06281 -129.06281 -0.78114293 -2.666826 -7.1551633 7.4785605 -129.06281 0 289200 -129.06322 -129.06322 -11.913048 -2.184263 -25.944457 -7.6104233 -129.06322 0 289300 -129.06324 -129.06324 -0.078286658 -1.2134152 -0.30489113 1.2834464 -129.06324 0 289400 -129.06325 -129.06325 -0.11922311 -0.066538132 -0.17133284 -0.11979837 -129.06325 0 289500 -129.06325 -129.06325 0.13607209 0.072076642 0.15716706 0.17897257 -129.06325 0 289600 -129.06325 -129.06325 -0.0011995859 -0.017760826 -0.013096291 0.027258359 -129.06325 0 289700 -129.06325 -129.06325 0.00046447865 0.00054068403 0.00097618235 -0.00012343043 -129.06325 0 289800 -129.06325 -129.06325 5.639048e-06 0.00010280644 0.00011804468 -0.00020393397 -129.06325 0 289900 -129.06325 -129.06325 7.3992194e-10 2.7997481e-09 1.6657889e-09 -2.2457712e-09 -129.06325 0 290000 -129.06325 -129.06325 -1.6814566e-09 -2.1134575e-09 2.181532e-09 -5.1124442e-09 -129.06325 0 290026 -129.06325 -129.06325 -5.8719796e-09 -3.3805246e-09 3.5702766e-10 -1.4592442e-08 -129.06325 0 Loop time of 1.5203 on 1 procs for 951 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.059538265 -129.063246142 -129.063246142 Force two-norm initial, final = 0.826182 4.48841e-11 Force max component initial, final = 0.770795 4.08258e-11 Final line search alpha, max atom move = 1 4.08258e-11 Iterations, force evaluations = 951 1902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1715 | 1.1715 | 1.1715 | 0.0 | 77.06 Neigh | 0.1372 | 0.1372 | 0.1372 | 0.0 | 9.02 Comm | 0.058159 | 0.058159 | 0.058159 | 0.0 | 3.83 Output | 0.00025058 | 0.00025058 | 0.00025058 | 0.0 | 0.02 Modify | 0.0010865 | 0.0010865 | 0.0010865 | 0.0 | 0.07 Other | | 0.1521 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48550 ave 48550 max 48550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48550 Ave neighs/atom = 418.534 Neighbor list builds = 128 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 290026 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 290026 -129.11357 -129.11357 -88.749678 65.33605 -73.23025 -258.35483 -129.11357 0 290100 -129.11682 -129.11682 -5.1942048 -22.907889 3.6617885 3.6634861 -129.11682 0 290200 -129.11689 -129.11689 -1.8084782 -0.22930033 -1.2333163 -3.9628181 -129.11689 0 290300 -129.1169 -129.1169 -0.023146822 -0.67757594 -0.035090764 0.64322624 -129.1169 0 290400 -129.1169 -129.1169 0.002264686 0.02467484 -0.0086569893 -0.0092237925 -129.1169 0 290500 -129.1169 -129.1169 0.0004033095 0.00037232696 0.00051120353 0.00032639801 -129.1169 0 290600 -129.1169 -129.1169 1.7782436e-05 -7.0329551e-05 2.536174e-05 9.8315119e-05 -129.1169 0 290700 -129.1169 -129.1169 7.4092193e-08 1.7803481e-07 3.2435682e-07 -2.8011505e-07 -129.1169 0 290800 -129.1169 -129.1169 6.9988129e-09 -2.9882473e-08 1.8711762e-08 3.216715e-08 -129.1169 0 290847 -129.1169 -129.1169 9.7594197e-10 2.8151872e-09 5.7982389e-10 -4.6718515e-10 -129.1169 0 Loop time of 1.37659 on 1 procs for 821 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.113567419 -129.116896358 -129.116896358 Force two-norm initial, final = 0.78885 1.64532e-11 Force max component initial, final = 0.722542 7.86958e-12 Final line search alpha, max atom move = 1 7.86958e-12 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0713 | 1.0713 | 1.0713 | 0.0 | 77.82 Neigh | 0.10798 | 0.10798 | 0.10798 | 0.0 | 7.84 Comm | 0.052157 | 0.052157 | 0.052157 | 0.0 | 3.79 Output | 0.0002284 | 0.0002284 | 0.0002284 | 0.0 | 0.02 Modify | 0.000947 | 0.000947 | 0.000947 | 0.0 | 0.07 Other | | 0.144 | | | 10.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48555 ave 48555 max 48555 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48555 Ave neighs/atom = 418.578 Neighbor list builds = 103 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 290847 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 290847 -129.15589 -129.15589 -68.375013 69.972643 -76.256469 -198.84121 -129.15589 0 290900 -129.15778 -129.15778 -2.9669645 9.3127619 -15.331575 -2.88208 -129.15778 0 291000 -129.15787 -129.15787 -0.088722934 0.27790055 -0.17124332 -0.37282603 -129.15787 0 291100 -129.15787 -129.15787 -0.10177509 0.018496547 -0.19606015 -0.12776167 -129.15787 0 291200 -129.15787 -129.15787 -0.0063532452 0.0099211087 0.17039938 -0.19938022 -129.15787 0 291300 -129.15787 -129.15787 -0.0029351363 -0.0025750493 -0.0017573292 -0.0044730305 -129.15787 0 291400 -129.15787 -129.15787 -9.4715127e-08 -4.0183624e-06 9.4952865e-06 -5.7610695e-06 -129.15787 0 291500 -129.15787 -129.15787 -2.091092e-06 -2.0903099e-06 -3.0458013e-06 -1.1371647e-06 -129.15787 0 291600 -129.15787 -129.15787 -2.0272905e-08 -2.4149924e-08 -1.3943933e-08 -2.2724858e-08 -129.15787 0 291605 -129.15787 -129.15787 1.5254801e-07 2.816638e-07 1.1179621e-09 1.7486227e-07 -129.15787 0 Loop time of 1.20994 on 1 procs for 758 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.155888256 -129.157867584 -129.157867584 Force two-norm initial, final = 0.63859 9.30259e-10 Force max component initial, final = 0.55594 7.87182e-10 Final line search alpha, max atom move = 1 7.87182e-10 Iterations, force evaluations = 758 1516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9411 | 0.9411 | 0.9411 | 0.0 | 77.78 Neigh | 0.098951 | 0.098951 | 0.098951 | 0.0 | 8.18 Comm | 0.045651 | 0.045651 | 0.045651 | 0.0 | 3.77 Output | 0.00020814 | 0.00020814 | 0.00020814 | 0.0 | 0.02 Modify | 0.00085521 | 0.00085521 | 0.00085521 | 0.0 | 0.07 Other | | 0.1232 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48555 ave 48555 max 48555 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48555 Ave neighs/atom = 418.578 Neighbor list builds = 97 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 291605 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 291605 -129.17441 -129.17441 -27.903405 73.974136 -71.91568 -85.768669 -129.17441 0 291700 -129.1748 -129.1748 0.41135006 0.53567591 0.43099692 0.26737733 -129.1748 0 291800 -129.1748 -129.1748 0.26787036 0.045788491 0.40421742 0.35360518 -129.1748 0 291900 -129.1748 -129.1748 -0.047025687 -0.089383537 0.13692874 -0.18862226 -129.1748 0 292000 -129.1748 -129.1748 -0.00012389317 0.00014829866 0.0035530541 -0.0040730323 -129.1748 0 292100 -129.1748 -129.1748 -0.0011153141 0.0041916193 -0.00047673992 -0.0070608217 -129.1748 0 292200 -129.1748 -129.1748 -0.0001008794 0.00024129579 -0.00026810319 -0.0002758308 -129.1748 0 292300 -129.1748 -129.1748 -8.1243454e-07 -2.5969451e-06 -2.8670906e-07 4.4635056e-07 -129.1748 0 292396 -129.1748 -129.1748 4.0362698e-10 3.6486367e-09 7.0700054e-11 -2.5084558e-09 -129.1748 0 Loop time of 1.23246 on 1 procs for 791 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.174412431 -129.174803815 -129.174803815 Force two-norm initial, final = 0.378791 1.40551e-11 Force max component initial, final = 0.23975 1.01964e-11 Final line search alpha, max atom move = 1 1.01964e-11 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0032 | 1.0032 | 1.0032 | 0.0 | 81.40 Neigh | 0.05129 | 0.05129 | 0.05129 | 0.0 | 4.16 Comm | 0.045158 | 0.045158 | 0.045158 | 0.0 | 3.66 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.01 Modify | 0.00090194 | 0.00090194 | 0.00090194 | 0.0 | 0.07 Other | | 0.1318 | | | 10.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48587 ave 48587 max 48587 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48587 Ave neighs/atom = 418.853 Neighbor list builds = 50 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 292396 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 292396 -129.15874 -129.15874 29.273622 71.668326 -60.157174 76.309715 -129.15874 0 292400 -129.15882 -129.15882 -79.987955 -85.006429 -112.24159 -42.715843 -129.15882 0 292500 -129.15903 -129.15903 -0.74618471 0.89765885 -1.3139408 -1.8222722 -129.15903 0 292600 -129.15903 -129.15903 0.26078826 -0.14335864 0.47701071 0.44871272 -129.15903 0 292700 -129.15903 -129.15903 -0.51834708 0.26773545 -1.1410193 -0.68175743 -129.15903 0 292800 -129.15903 -129.15903 0.00042488688 0.026665681 -0.10391302 0.078522001 -129.15903 0 292900 -129.15903 -129.15903 -0.0013282661 -0.0016094871 -0.00040763307 -0.0019676782 -129.15903 0 293000 -129.15903 -129.15903 7.4434004e-06 5.9142374e-06 8.0560648e-06 8.3598989e-06 -129.15903 0 293100 -129.15903 -129.15903 8.4149876e-09 1.1187092e-07 -2.0917818e-07 1.2255223e-07 -129.15903 0 293139 -129.15903 -129.15903 -3.1930947e-08 1.391937e-08 -7.4760906e-08 -3.4951305e-08 -129.15903 0 Loop time of 1.17666 on 1 procs for 743 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.158744996 -129.159032755 -129.159032755 Force two-norm initial, final = 0.34079 3.24159e-10 Force max component initial, final = 0.213292 2.09007e-10 Final line search alpha, max atom move = 1 2.09007e-10 Iterations, force evaluations = 743 1486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94425 | 0.94425 | 0.94425 | 0.0 | 80.25 Neigh | 0.062724 | 0.062724 | 0.062724 | 0.0 | 5.33 Comm | 0.043875 | 0.043875 | 0.043875 | 0.0 | 3.73 Output | 0.0002389 | 0.0002389 | 0.0002389 | 0.0 | 0.02 Modify | 0.00086641 | 0.00086641 | 0.00086641 | 0.0 | 0.07 Other | | 0.1247 | | | 10.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48595 ave 48595 max 48595 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48595 Ave neighs/atom = 418.922 Neighbor list builds = 60 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 293139 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 293139 -129.1068 -129.1068 92.387971 61.578031 -42.623809 258.20969 -129.1068 0 293200 -129.10958 -129.10958 8.7318695 -13.454777 26.956899 12.693487 -129.10958 0 293300 -129.10969 -129.10969 -6.3578981 -6.8635399 -7.1877322 -5.0224223 -129.10969 0 293400 -129.10971 -129.10971 0.18109699 0.35119889 0.64959471 -0.45750261 -129.10971 0 293500 -129.10971 -129.10971 -0.29291116 -0.10776058 0.098326508 -0.8692994 -129.10971 0 293600 -129.10971 -129.10971 -0.038379788 -0.037513583 -0.093002353 0.015376572 -129.10971 0 293700 -129.10971 -129.10971 -0.08534388 -0.1372172 -0.14480458 0.025990141 -129.10971 0 293800 -129.10971 -129.10971 -0.032806641 -0.053031328 -0.044608001 -0.0007805922 -129.10971 0 293900 -129.10971 -129.10971 0.0041905287 0.013697085 -0.02783376 0.026708262 -129.10971 0 294000 -129.10971 -129.10971 0.00029549508 -0.002168709 0.0010192392 0.0020359551 -129.10971 0 294100 -129.10971 -129.10971 0.00052903405 0.0012245689 0.00052533936 -0.00016280607 -129.10971 0 294124 -129.10971 -129.10971 -0.00010425966 -0.00045833178 -0.00028401938 0.00042957216 -129.10971 0 Loop time of 1.61407 on 1 procs for 985 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.106801234 -129.109708241 -129.109708241 Force two-norm initial, final = 0.768382 2.73561e-06 Force max component initial, final = 0.721776 1.28149e-06 Final line search alpha, max atom move = 1 1.28149e-06 Iterations, force evaluations = 985 1970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2495 | 1.2495 | 1.2495 | 0.0 | 77.41 Neigh | 0.13427 | 0.13427 | 0.13427 | 0.0 | 8.32 Comm | 0.062583 | 0.062583 | 0.062583 | 0.0 | 3.88 Output | 0.00026488 | 0.00026488 | 0.00026488 | 0.0 | 0.02 Modify | 0.0011697 | 0.0011697 | 0.0011697 | 0.0 | 0.07 Other | | 0.1663 | | | 10.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48595 ave 48595 max 48595 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48595 Ave neighs/atom = 418.922 Neighbor list builds = 132 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 294124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 294124 -129.02762 -129.02762 145.40596 45.493779 -24.924634 415.64872 -129.02762 0 294200 -129.03455 -129.03455 1.974347 1.8780207 1.7984242 2.2465961 -129.03455 0 294300 -129.0347 -129.0347 -0.12462216 -0.2185319 0.11701534 -0.2723499 -129.0347 0 294400 -129.0347 -129.0347 -1.8505745 -2.6821565 -1.049537 -1.8200299 -129.0347 0 294500 -129.0347 -129.0347 0.050926897 0.10505467 0.0043563151 0.043369703 -129.0347 0 294600 -129.0347 -129.0347 -0.084509819 -0.23452394 -0.0008090409 -0.018196475 -129.0347 0 294700 -129.0347 -129.0347 0.015599088 -0.00024927194 0.014853616 0.032192921 -129.0347 0 294800 -129.0347 -129.0347 0.00030982689 -0.0085893867 0.017815778 -0.0082969103 -129.0347 0 294816 -129.0347 -129.0347 0.0012837568 0.0001380186 0.0029699221 0.0007433297 -129.0347 0 Loop time of 1.14297 on 1 procs for 692 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.02761508 -129.034703329 -129.034703329 Force two-norm initial, final = 1.19871 1.16168e-05 Force max component initial, final = 1.16217 8.30755e-06 Final line search alpha, max atom move = 1 8.30755e-06 Iterations, force evaluations = 692 1384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85751 | 0.85751 | 0.85751 | 0.0 | 75.02 Neigh | 0.1285 | 0.1285 | 0.1285 | 0.0 | 11.24 Comm | 0.043776 | 0.043776 | 0.043776 | 0.0 | 3.83 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.01 Modify | 0.00078201 | 0.00078201 | 0.00078201 | 0.0 | 0.07 Other | | 0.1122 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48539 ave 48539 max 48539 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48539 Ave neighs/atom = 418.44 Neighbor list builds = 128 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 294816 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 294816 -128.93543 -128.93543 176.02426 23.048464 -9.5682433 514.59255 -128.93543 0 294900 -128.94565 -128.94565 -12.241599 -12.645211 -9.0980316 -14.981555 -128.94565 0 295000 -128.94581 -128.94581 -0.053220345 0.018114776 -0.014735748 -0.16304006 -128.94581 0 295100 -128.94581 -128.94581 -0.145736 -0.91024917 1.2465896 -0.77354845 -128.94581 0 295200 -128.94581 -128.94581 0.021338904 -0.0029889204 0.045347062 0.02165857 -128.94581 0 295300 -128.94581 -128.94581 -5.2673336e-05 0.00021143832 -8.8011281e-05 -0.00028144705 -128.94581 0 295400 -128.94581 -128.94581 -1.9392352e-05 -1.06344e-05 -1.6219874e-05 -3.1322783e-05 -128.94581 0 295452 -128.94581 -128.94581 -9.9030548e-06 6.9059342e-06 -5.5951336e-05 1.9336237e-05 -128.94581 0 Loop time of 1.12236 on 1 procs for 636 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.935426455 -128.945812596 -128.945812596 Force two-norm initial, final = 1.47466 1.68869e-07 Force max component initial, final = 1.4394 1.56579e-07 Final line search alpha, max atom move = 1 1.56579e-07 Iterations, force evaluations = 636 1272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80675 | 0.80675 | 0.80675 | 0.0 | 71.88 Neigh | 0.16276 | 0.16276 | 0.16276 | 0.0 | 14.50 Comm | 0.044588 | 0.044588 | 0.044588 | 0.0 | 3.97 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.01 Modify | 0.00074339 | 0.00074339 | 0.00074339 | 0.0 | 0.07 Other | | 0.1074 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48483 ave 48483 max 48483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48483 Ave neighs/atom = 417.957 Neighbor list builds = 153 Dangerous builds = 105 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 295452 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 295452 -128.84205 -128.84205 186.20105 3.4903348 1.8534993 553.2593 -128.84205 0 295500 -128.85313 -128.85313 -41.730863 -75.436209 -23.448084 -26.308295 -128.85313 0 295600 -128.85366 -128.85366 1.7163268 0.8504387 -6.0144563 10.312998 -128.85366 0 295700 -128.85367 -128.85367 -0.35078896 -0.44059615 -0.053947024 -0.55782371 -128.85367 0 295800 -128.85367 -128.85367 0.30751872 0.27742779 0.42976971 0.21535865 -128.85367 0 295900 -128.85367 -128.85367 -0.0081012766 -0.011711967 -0.010126709 -0.0024651536 -128.85367 0 296000 -128.85367 -128.85367 -0.0076567804 -0.00053628757 0.0083038993 -0.030737953 -128.85367 0 296100 -128.85367 -128.85367 0.00091945559 -0.010756031 0.0047998248 0.0087145729 -128.85367 0 296200 -128.85367 -128.85367 0.0098561594 -0.019325107 0.0043946441 0.044498941 -128.85367 0 296300 -128.85367 -128.85367 0.00011567689 -0.00070762017 0.0011545548 -9.9903956e-05 -128.85367 0 296400 -128.85367 -128.85367 2.3014007e-06 5.6608536e-06 1.8671118e-06 -6.2376325e-07 -128.85367 0 296500 -128.85367 -128.85367 3.3583172e-06 1.6480344e-06 3.7545645e-06 4.6723526e-06 -128.85367 0 296600 -128.85367 -128.85367 -1.2315483e-10 2.7542022e-09 -9.9913732e-10 -2.1245294e-09 -128.85367 0 296626 -128.85367 -128.85367 -1.3384652e-09 1.412137e-10 -2.6170405e-09 -1.5395687e-09 -128.85367 0 Loop time of 1.91481 on 1 procs for 1174 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.842051309 -128.853671759 -128.853671759 Force two-norm initial, final = 1.58348 1.1478e-11 Force max component initial, final = 1.54833 7.32754e-12 Final line search alpha, max atom move = 1 7.32754e-12 Iterations, force evaluations = 1174 2348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4844 | 1.4844 | 1.4844 | 0.0 | 77.52 Neigh | 0.16072 | 0.16072 | 0.16072 | 0.0 | 8.39 Comm | 0.07222 | 0.07222 | 0.07222 | 0.0 | 3.77 Output | 0.00032091 | 0.00032091 | 0.00032091 | 0.0 | 0.02 Modify | 0.0014813 | 0.0014813 | 0.0014813 | 0.0 | 0.08 Other | | 0.1957 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48419 ave 48419 max 48419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48419 Ave neighs/atom = 417.405 Neighbor list builds = 143 Dangerous builds = 90 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 296626 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 296626 -128.75444 -128.75444 179.80119 -10.783238 5.9191984 544.26761 -128.75444 0 296700 -128.7652 -128.7652 -100.09267 -65.430359 -113.77512 -121.07252 -128.7652 0 296800 -128.76548 -128.76548 -0.093508537 -0.11724937 -0.12957152 -0.033704719 -128.76548 0 296900 -128.76548 -128.76548 1.5265919 1.3509733 1.6471406 1.5816618 -128.76548 0 297000 -128.76548 -128.76548 0.070528998 0.13396743 -0.052803495 0.13042306 -128.76548 0 297100 -128.76548 -128.76548 0.072123952 0.099765668 0.11265941 0.0039467765 -128.76548 0 297200 -128.76548 -128.76548 0.031247704 0.065630085 0.013259079 0.014853948 -128.76548 0 297300 -128.76548 -128.76548 0.052954328 0.045176714 0.088634879 0.025051392 -128.76548 0 297400 -128.76548 -128.76548 -0.0017095032 0.00053875591 0.0039828541 -0.0096501194 -128.76548 0 297500 -128.76548 -128.76548 -0.0095329964 -0.0018988294 -0.00874545 -0.01795471 -128.76548 0 297600 -128.76548 -128.76548 0.00088800696 0.00318556 0.00095278952 -0.0014743286 -128.76548 0 297700 -128.76548 -128.76548 -7.1827445e-05 -0.00090577195 -0.0009177056 0.0016079952 -128.76548 0 297800 -128.76548 -128.76548 -7.5442732e-06 2.1171426e-06 -1.8607049e-05 -6.1429132e-06 -128.76548 0 297852 -128.76548 -128.76548 -4.6721588e-08 -1.4076243e-06 1.3771149e-06 -1.096554e-07 -128.76548 0 Loop time of 1.74585 on 1 procs for 1226 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.754444792 -128.765481295 -128.765481295 Force two-norm initial, final = 1.55789 5.62496e-09 Force max component initial, final = 1.52399 3.94404e-09 Final line search alpha, max atom move = 1 3.94404e-09 Iterations, force evaluations = 1226 2452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.383 | 1.383 | 1.383 | 0.0 | 79.22 Neigh | 0.1247 | 0.1247 | 0.1247 | 0.0 | 7.14 Comm | 0.06537 | 0.06537 | 0.06537 | 0.0 | 3.74 Output | 0.00025439 | 0.00025439 | 0.00025439 | 0.0 | 0.01 Modify | 0.0013087 | 0.0013087 | 0.0013087 | 0.0 | 0.07 Other | | 0.1712 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48379 ave 48379 max 48379 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48379 Ave neighs/atom = 417.06 Neighbor list builds = 133 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 297852 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 297852 -128.67585 -128.67585 164.39218 -20.277624 8.3746198 505.07954 -128.67585 0 297900 -128.68484 -128.68484 4.2157749 38.695787 -83.684548 57.636085 -128.68484 0 298000 -128.68533 -128.68533 1.0333734 -1.3509457 5.0982523 -0.64718631 -128.68533 0 298100 -128.68534 -128.68534 -0.79336382 -2.0447353 0.71880447 -1.0541607 -128.68534 0 298200 -128.68535 -128.68535 0.062000238 0.11751313 0.10250839 -0.03402081 -128.68535 0 298300 -128.68535 -128.68535 -0.012724539 0.0097172726 -0.048381917 0.00049102833 -128.68535 0 298400 -128.68535 -128.68535 -0.00041395719 -0.00036963159 -0.00046035989 -0.0004118801 -128.68535 0 298416 -128.68535 -128.68535 0.00017764076 0.00022818536 8.2956713e-05 0.0002217802 -128.68535 0 Loop time of 0.88849 on 1 procs for 564 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.675849973 -128.685345342 -128.685345342 Force two-norm initial, final = 1.44655 9.48218e-07 Force max component initial, final = 1.41504 6.39684e-07 Final line search alpha, max atom move = 1 6.39684e-07 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64326 | 0.64326 | 0.64326 | 0.0 | 72.40 Neigh | 0.12941 | 0.12941 | 0.12941 | 0.0 | 14.56 Comm | 0.035222 | 0.035222 | 0.035222 | 0.0 | 3.96 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.02 Modify | 0.00059104 | 0.00059104 | 0.00059104 | 0.0 | 0.07 Other | | 0.07985 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48351 ave 48351 max 48351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48351 Ave neighs/atom = 416.819 Neighbor list builds = 146 Dangerous builds = 91 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 298416 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 298416 -128.60782 -128.60782 146.29274 -21.82171 10.108288 450.59164 -128.60782 0 298500 -128.61517 -128.61517 -1.380124 0.79850413 -1.5030675 -3.4358085 -128.61517 0 298600 -128.61529 -128.61529 4.5086958 -1.4278151 15.682431 -0.72852851 -128.61529 0 298700 -128.6153 -128.6153 -0.068610447 1.2167806 0.82124138 -2.2438534 -128.6153 0 298800 -128.6153 -128.6153 0.069725208 -0.26389861 0.12526793 0.3478063 -128.6153 0 298900 -128.6153 -128.6153 -0.0032113117 -0.0036989381 -0.0083484961 0.002413499 -128.6153 0 298951 -128.6153 -128.6153 0.0033848567 0.0035864395 0.002721775 0.0038463556 -128.6153 0 Loop time of 0.857582 on 1 procs for 535 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.607823642 -128.615298911 -128.615298911 Force two-norm initial, final = 1.29086 2.39203e-05 Force max component initial, final = 1.26305 1.07816e-05 Final line search alpha, max atom move = 1 1.07816e-05 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62402 | 0.62402 | 0.62402 | 0.0 | 72.77 Neigh | 0.11997 | 0.11997 | 0.11997 | 0.0 | 13.99 Comm | 0.033745 | 0.033745 | 0.033745 | 0.0 | 3.93 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.01 Modify | 0.00056171 | 0.00056171 | 0.00056171 | 0.0 | 0.07 Other | | 0.07918 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48335 ave 48335 max 48335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48335 Ave neighs/atom = 416.681 Neighbor list builds = 130 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 298951 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 298951 -128.55041 -128.55041 122.10812 -27.395895 9.6074887 384.11275 -128.55041 0 299000 -128.55561 -128.55561 9.9514179 30.340065 -1.6040317 1.11822 -128.55561 0 299100 -128.5559 -128.5559 -0.31944329 -0.0049532344 -1.8767185 0.92334184 -128.5559 0 299200 -128.55591 -128.55591 0.07928364 0.032162536 0.21306271 -0.0073743208 -128.55591 0 299300 -128.55591 -128.55591 0.15089008 0.15450971 0.10458025 0.19358028 -128.55591 0 299400 -128.55591 -128.55591 0.045428358 0.076096078 0.041185564 0.019003434 -128.55591 0 299500 -128.55591 -128.55591 0.056917567 0.023535329 0.038831442 0.10838593 -128.55591 0 299600 -128.55591 -128.55591 0.014074862 0.0095767213 0.013341106 0.01930676 -128.55591 0 299700 -128.55591 -128.55591 0.0020267784 0.0016449734 0.0024517093 0.0019836525 -128.55591 0 299800 -128.55591 -128.55591 3.3767129e-05 3.5765425e-05 3.5107897e-05 3.0428066e-05 -128.55591 0 299900 -128.55591 -128.55591 -2.7622512e-08 -2.3822418e-06 3.8520558e-06 -1.5526816e-06 -128.55591 0 300000 -128.55591 -128.55591 -4.2701202e-08 -2.7209226e-08 -2.628393e-08 -7.461045e-08 -128.55591 0 300100 -128.55591 -128.55591 -1.517154e-08 -1.8624328e-08 -1.8291109e-08 -8.5991817e-09 -128.55591 0 300168 -128.55591 -128.55591 2.1427637e-09 6.367408e-09 3.6337249e-11 2.4545824e-11 -128.55591 0 Loop time of 1.78191 on 1 procs for 1217 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.550405284 -128.555907579 -128.555907579 Force two-norm initial, final = 1.10213 2.28502e-11 Force max component initial, final = 1.07722 1.78654e-11 Final line search alpha, max atom move = 1 1.78654e-11 Iterations, force evaluations = 1217 2434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4213 | 1.4213 | 1.4213 | 0.0 | 79.76 Neigh | 0.11323 | 0.11323 | 0.11323 | 0.0 | 6.35 Comm | 0.066431 | 0.066431 | 0.066431 | 0.0 | 3.73 Output | 0.00026131 | 0.00026131 | 0.00026131 | 0.0 | 0.01 Modify | 0.0013089 | 0.0013089 | 0.0013089 | 0.0 | 0.07 Other | | 0.1794 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48311 ave 48311 max 48311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48311 Ave neighs/atom = 416.474 Neighbor list builds = 120 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 300168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 300168 -128.50327 -128.50327 98.979161 -26.586865 6.9027076 316.62164 -128.50327 0 300200 -128.50667 -128.50667 2.1855031 -13.340046 19.023987 0.8725686 -128.50667 0 300300 -128.50706 -128.50706 -4.6531024 5.2694999 -15.596946 -3.6318615 -128.50706 0 300400 -128.50707 -128.50707 0.014742769 0.11739389 0.83161315 -0.90477873 -128.50707 0 300500 -128.50707 -128.50707 -0.047380341 0.040002601 -0.088826467 -0.093317157 -128.50707 0 300600 -128.50707 -128.50707 0.02594003 0.019201118 0.028333648 0.030285324 -128.50707 0 300700 -128.50707 -128.50707 0.0019833635 0.0069422274 0.0014976188 -0.0024897556 -128.50707 0 300800 -128.50707 -128.50707 0.00040614452 0.0011464466 -0.0010057724 0.0010777594 -128.50707 0 300900 -128.50707 -128.50707 6.0710152e-06 -0.00016276035 0.00022047349 -3.9500089e-05 -128.50707 0 300976 -128.50707 -128.50707 1.4600833e-09 1.8176666e-09 1.5702066e-09 9.923767e-10 -128.50707 0 Loop time of 1.15956 on 1 procs for 808 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.503266388 -128.507066558 -128.507066558 Force two-norm initial, final = 0.909384 9.74628e-12 Force max component initial, final = 0.888317 5.10165e-12 Final line search alpha, max atom move = 1 5.10165e-12 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90468 | 0.90468 | 0.90468 | 0.0 | 78.02 Neigh | 0.098049 | 0.098049 | 0.098049 | 0.0 | 8.46 Comm | 0.043867 | 0.043867 | 0.043867 | 0.0 | 3.78 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.02 Modify | 0.00079203 | 0.00079203 | 0.00079203 | 0.0 | 0.07 Other | | 0.112 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48287 ave 48287 max 48287 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48287 Ave neighs/atom = 416.267 Neighbor list builds = 104 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 300976 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 300976 -128.4661 -128.4661 77.880328 -22.94992 6.2806502 250.31025 -128.4661 0 301000 -128.4682 -128.4682 -3.2046814 -0.015979754 -3.5267141 -6.0713502 -128.4682 0 301100 -128.46849 -128.46849 7.9397113 10.90214 7.7222285 5.1947657 -128.46849 0 301200 -128.46851 -128.46851 -0.073774709 0.019226239 -0.065578243 -0.17497212 -128.46851 0 301300 -128.46851 -128.46851 0.074571794 -0.025349447 -0.026792653 0.27585748 -128.46851 0 301400 -128.46851 -128.46851 0.030220109 0.014523664 0.037597279 0.038539383 -128.46851 0 301500 -128.46851 -128.46851 0.0012134391 -0.0020962181 0.003343437 0.0023930983 -128.46851 0 301600 -128.46851 -128.46851 0.001057137 0.0014706028 0.00090773313 0.00079307501 -128.46851 0 301700 -128.46851 -128.46851 0.0001637817 -0.0020213934 -0.0016227877 0.0041355262 -128.46851 0 301800 -128.46851 -128.46851 5.7658721e-05 3.7527822e-05 6.0613381e-05 7.4834959e-05 -128.46851 0 301900 -128.46851 -128.46851 -5.5527679e-09 -3.3466765e-09 -2.9613592e-09 -1.0350268e-08 -128.46851 0 301958 -128.46851 -128.46851 -8.8593135e-11 4.0466908e-09 1.7635166e-09 -6.0759868e-09 -128.46851 0 Loop time of 1.34294 on 1 procs for 982 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.466100952 -128.468505436 -128.468505436 Force two-norm initial, final = 0.719511 2.47103e-11 Force max component initial, final = 0.70252 1.70528e-11 Final line search alpha, max atom move = 1 1.70528e-11 Iterations, force evaluations = 982 1964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0703 | 1.0703 | 1.0703 | 0.0 | 79.70 Neigh | 0.092081 | 0.092081 | 0.092081 | 0.0 | 6.86 Comm | 0.050214 | 0.050214 | 0.050214 | 0.0 | 3.74 Output | 0.00022149 | 0.00022149 | 0.00022149 | 0.0 | 0.02 Modify | 0.00098491 | 0.00098491 | 0.00098491 | 0.0 | 0.07 Other | | 0.1292 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48159 ave 48159 max 48159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48159 Ave neighs/atom = 415.164 Neighbor list builds = 98 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 301958 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 301958 -128.43849 -128.43849 58.384031 -17.280719 5.5988565 186.83395 -128.43849 0 302000 -128.43976 -128.43976 -2.4008237 1.7029182 -7.2242008 -1.6811887 -128.43976 0 302100 -128.43984 -128.43984 0.42139129 0.11547121 0.47233684 0.67636582 -128.43984 0 302200 -128.43985 -128.43985 -0.057758175 0.028300175 -0.12592149 -0.075653205 -128.43985 0 302300 -128.43985 -128.43985 -0.044960616 0.021882538 -0.14101342 -0.015750964 -128.43985 0 302400 -128.43985 -128.43985 0.00023400037 -0.0035695569 0.0028562312 0.0014153268 -128.43985 0 302500 -128.43985 -128.43985 -7.4340442e-06 -1.8074953e-06 -1.7152825e-05 -3.3418123e-06 -128.43985 0 302600 -128.43985 -128.43985 -3.2357773e-08 -1.3880961e-07 2.03736e-07 -1.6199972e-07 -128.43985 0 302700 -128.43985 -128.43985 6.1026272e-09 1.4516248e-08 2.6722911e-08 -2.2931278e-08 -128.43985 0 302724 -128.43985 -128.43985 -4.8414857e-09 -7.0618106e-09 6.4845429e-10 -8.1111008e-09 -128.43985 0 Loop time of 1.21844 on 1 procs for 766 steps with 116 atoms 97.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.438494956 -128.439845523 -128.439845523 Force two-norm initial, final = 0.537093 3.03424e-11 Force max component initial, final = 0.524516 2.27711e-11 Final line search alpha, max atom move = 1 2.27711e-11 Iterations, force evaluations = 766 1532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95597 | 0.95597 | 0.95597 | 0.0 | 78.46 Neigh | 0.095376 | 0.095376 | 0.095376 | 0.0 | 7.83 Comm | 0.045416 | 0.045416 | 0.045416 | 0.0 | 3.73 Output | 0.00018525 | 0.00018525 | 0.00018525 | 0.0 | 0.02 Modify | 0.00086427 | 0.00086427 | 0.00086427 | 0.0 | 0.07 Other | | 0.1206 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48167 ave 48167 max 48167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48167 Ave neighs/atom = 415.233 Neighbor list builds = 103 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 302724 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 302724 -128.42011 -128.42011 38.281911 -12.731646 3.2816891 124.29569 -128.42011 0 302800 -128.42069 -128.42069 -1.1489056 1.3213766 -1.1132539 -3.6548393 -128.42069 0 302900 -128.42071 -128.42071 0.54506909 0.44717641 1.057247 0.13078388 -128.42071 0 303000 -128.42071 -128.42071 -0.091373239 0.29121352 -0.083082301 -0.48225094 -128.42071 0 303100 -128.42071 -128.42071 0.12061674 0.048542635 0.049998631 0.26330895 -128.42071 0 303200 -128.42071 -128.42071 0.016418287 -0.0072984011 0.054690622 0.0018626404 -128.42071 0 303203 -128.42071 -128.42071 0.0049303432 -0.0041339187 0.0081043091 0.010820639 -128.42071 0 Loop time of 1.08559 on 1 procs for 479 steps with 116 atoms 70.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.42010597 -128.420711372 -128.420711372 Force two-norm initial, final = 0.35759 4.42074e-05 Force max component initial, final = 0.349022 3.03844e-05 Final line search alpha, max atom move = 1 3.03844e-05 Iterations, force evaluations = 479 958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77709 | 0.77709 | 0.77709 | 0.0 | 71.58 Neigh | 0.12014 | 0.12014 | 0.12014 | 0.0 | 11.07 Comm | 0.056172 | 0.056172 | 0.056172 | 0.0 | 5.17 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.01 Modify | 0.00051236 | 0.00051236 | 0.00051236 | 0.0 | 0.05 Other | | 0.1316 | | | 12.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48191 ave 48191 max 48191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48191 Ave neighs/atom = 415.44 Neighbor list builds = 74 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 303203 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 303203 -128.41068 -128.41068 20.470892 -4.0644287 1.3889981 64.088106 -128.41068 0 303300 -128.41084 -128.41084 0.14099083 0.15084582 1.3250593 -1.0529326 -128.41084 0 303400 -128.41084 -128.41084 -0.1063257 -0.27927939 -0.032889466 -0.0068082493 -128.41084 0 303500 -128.41084 -128.41084 0.069099612 0.057776219 0.010149385 0.13937323 -128.41084 0 303600 -128.41084 -128.41084 0.00084843685 -0.00040353285 -0.00095190977 0.0039007532 -128.41084 0 303700 -128.41084 -128.41084 0.00042829718 -0.0019994752 0.0027340441 0.00055032258 -128.41084 0 303800 -128.41084 -128.41084 7.4173729e-06 1.0100977e-05 3.7913451e-06 8.3597964e-06 -128.41084 0 303900 -128.41084 -128.41084 4.5219139e-07 -2.2709601e-06 -3.9837444e-06 7.6112787e-06 -128.41084 0 303987 -128.41084 -128.41084 -2.3578908e-09 -5.6750529e-08 4.3916314e-08 5.7605426e-09 -128.41084 0 Loop time of 1.26909 on 1 procs for 784 steps with 116 atoms 87.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.410678809 -128.410841076 -128.410841076 Force two-norm initial, final = 0.183749 2.04595e-10 Force max component initial, final = 0.179986 1.59392e-10 Final line search alpha, max atom move = 1 1.59392e-10 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0252 | 1.0252 | 1.0252 | 0.0 | 80.78 Neigh | 0.058168 | 0.058168 | 0.058168 | 0.0 | 4.58 Comm | 0.05687 | 0.05687 | 0.05687 | 0.0 | 4.48 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.01 Modify | 0.00086308 | 0.00086308 | 0.00086308 | 0.0 | 0.07 Other | | 0.1279 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48183 ave 48183 max 48183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48183 Ave neighs/atom = 415.371 Neighbor list builds = 66 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 303987 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 303987 -128.41019 -128.41019 2.1082634 0.84240365 0.51047991 4.9719066 -128.41019 0 304000 -128.41019 -128.41019 0.096092427 0.19820273 -0.083151418 0.17322597 -128.41019 0 304082 -128.41019 -128.41019 0.011956805 0.0074979408 0.0012582911 0.027114183 -128.41019 0 Loop time of 0.141152 on 1 procs for 95 steps with 116 atoms 102.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.410193605 -128.410194537 -128.410194537 Force two-norm initial, final = 0.0144644 9.05973e-05 Force max component initial, final = 0.0139642 7.61538e-05 Final line search alpha, max atom move = 1 7.61538e-05 Iterations, force evaluations = 95 190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11577 | 0.11577 | 0.11577 | 0.0 | 82.02 Neigh | 0.0052898 | 0.0052898 | 0.0052898 | 0.0 | 3.75 Comm | 0.0051312 | 0.0051312 | 0.0051312 | 0.0 | 3.64 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.01 Modify | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.08 Other | | 0.01483 | | | 10.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48199 ave 48199 max 48199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48199 Ave neighs/atom = 415.509 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 304082 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 304082 -128.41856 -128.41856 -16.430924 4.5496215 -0.9443869 -52.898007 -128.41856 0 304100 -128.41865 -128.41865 -2.1682564 -3.3470502 -1.2586642 -1.8990548 -128.41865 0 304200 -128.41867 -128.41867 0.69883519 1.5846927 -0.22201108 0.73382396 -128.41867 0 304300 -128.41868 -128.41868 0.0012411793 0.0012538357 -0.01117858 0.013648282 -128.41868 0 304400 -128.41868 -128.41868 -6.7396005e-05 0.00019985564 -0.0012754803 0.00087343661 -128.41868 0 304500 -128.41868 -128.41868 -1.0384706e-05 -9.7435394e-06 -1.0056865e-05 -1.1353714e-05 -128.41868 0 304600 -128.41868 -128.41868 1.2299891e-08 1.2962541e-08 1.3622097e-08 1.0315034e-08 -128.41868 0 304698 -128.41868 -128.41868 1.5287643e-08 2.1577397e-08 1.6743521e-09 2.261118e-08 -128.41868 0 Loop time of 1.14527 on 1 procs for 616 steps with 116 atoms 76.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.418560201 -128.418675402 -128.418675402 Force two-norm initial, final = 0.151931 8.99419e-11 Force max component initial, final = 0.148572 6.35068e-11 Final line search alpha, max atom move = 1 6.35068e-11 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98777 | 0.98777 | 0.98777 | 0.0 | 86.25 Neigh | 0.031454 | 0.031454 | 0.031454 | 0.0 | 2.75 Comm | 0.032264 | 0.032264 | 0.032264 | 0.0 | 2.82 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.01 Modify | 0.00065637 | 0.00065637 | 0.00065637 | 0.0 | 0.06 Other | | 0.09299 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48199 ave 48199 max 48199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48199 Ave neighs/atom = 415.509 Neighbor list builds = 32 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 304698 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 304698 -128.43588 -128.43588 -32.042032 12.082496 -0.41142207 -107.79717 -128.43588 0 304700 -128.43591 -128.43591 -10.938823 -14.086492 -14.144993 -4.5849845 -128.43591 0 304800 -128.43637 -128.43637 0.52198295 3.7849884 -1.1735307 -1.0455088 -128.43637 0 304900 -128.43638 -128.43638 0.055898811 0.090732929 0.020244433 0.056719072 -128.43638 0 305000 -128.43638 -128.43638 -0.012088784 -0.024711912 -0.052943953 0.041389514 -128.43638 0 305100 -128.43638 -128.43638 -0.001072209 -0.00051430121 -0.0016234907 -0.0010788351 -128.43638 0 305200 -128.43638 -128.43638 -0.00028696729 -0.00039392751 -0.00032665647 -0.00014031789 -128.43638 0 305300 -128.43638 -128.43638 -2.1567853e-05 -2.4930976e-05 -1.4710692e-05 -2.5061891e-05 -128.43638 0 305388 -128.43638 -128.43638 -5.901458e-06 6.5432407e-05 -6.460911e-05 -1.852767e-05 -128.43638 0 Loop time of 1.10053 on 1 procs for 690 steps with 116 atoms 90.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.435882241 -128.436375517 -128.436375517 Force two-norm initial, final = 0.310413 2.68046e-07 Force max component initial, final = 0.302745 1.83738e-07 Final line search alpha, max atom move = 1 1.83738e-07 Iterations, force evaluations = 690 1380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87516 | 0.87516 | 0.87516 | 0.0 | 79.52 Neigh | 0.066034 | 0.066034 | 0.066034 | 0.0 | 6.00 Comm | 0.048091 | 0.048091 | 0.048091 | 0.0 | 4.37 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.02 Modify | 0.00074387 | 0.00074387 | 0.00074387 | 0.0 | 0.07 Other | | 0.1103 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48199 ave 48199 max 48199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48199 Ave neighs/atom = 415.509 Neighbor list builds = 72 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 305388 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 305388 -128.4624 -128.4624 -51.910881 13.320728 -5.1784167 -163.87495 -128.4624 0 305400 -128.46334 -128.46334 -4.4774123 -3.1797325 -7.4784009 -2.7741035 -128.46334 0 305500 -128.46355 -128.46355 0.85143404 1.5351218 0.94551587 0.073664444 -128.46355 0 305600 -128.46356 -128.46356 0.38649 0.36772425 -0.12670336 0.91844913 -128.46356 0 305700 -128.46356 -128.46356 0.032309923 0.036054914 0.015887703 0.044987153 -128.46356 0 305800 -128.46356 -128.46356 -0.0011736527 -0.0034922249 -0.0016837993 0.0016550662 -128.46356 0 305900 -128.46356 -128.46356 -0.00081735153 -0.00067563833 -0.00096823081 -0.00080818544 -128.46356 0 305982 -128.46356 -128.46356 -4.7367773e-06 -4.7803613e-06 -6.8207661e-06 -2.6092045e-06 -128.46356 0 Loop time of 1.0589 on 1 procs for 594 steps with 116 atoms 88.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.462404938 -128.463558363 -128.463558363 Force two-norm initial, final = 0.470654 2.81739e-08 Force max component initial, final = 0.460177 1.91498e-08 Final line search alpha, max atom move = 1 1.91498e-08 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78046 | 0.78046 | 0.78046 | 0.0 | 73.71 Neigh | 0.13545 | 0.13545 | 0.13545 | 0.0 | 12.79 Comm | 0.046309 | 0.046309 | 0.046309 | 0.0 | 4.37 Output | 0.00015068 | 0.00015068 | 0.00015068 | 0.0 | 0.01 Modify | 0.00066543 | 0.00066543 | 0.00066543 | 0.0 | 0.06 Other | | 0.09586 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48199 ave 48199 max 48199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48199 Ave neighs/atom = 415.509 Neighbor list builds = 86 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 305982 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 305982 -128.49846 -128.49846 -68.310246 18.068757 -5.5624789 -217.43701 -128.49846 0 306000 -128.50023 -128.50023 3.3630316 3.6604968 2.6494568 3.7791411 -128.50023 0 306100 -128.50052 -128.50052 -0.28138821 -1.117307 -0.015897267 0.28903965 -128.50052 0 306200 -128.50053 -128.50053 -0.016788297 -0.011433568 -0.0013128197 -0.037618502 -128.50053 0 306300 -128.50053 -128.50053 0.032078456 0.0082894708 0.067620826 0.02032507 -128.50053 0 306400 -128.50053 -128.50053 -0.051877188 -0.03637431 -0.13972176 0.02046451 -128.50053 0 306500 -128.50053 -128.50053 -0.051303783 -0.035135214 -0.012025028 -0.10675111 -128.50053 0 306600 -128.50053 -128.50053 -0.0060294105 -0.0025535447 -0.020009842 0.0044751548 -128.50053 0 306647 -128.50053 -128.50053 0.0060769001 0.011105344 0.0050010182 0.0021243382 -128.50053 0 Loop time of 1.89209 on 1 procs for 665 steps with 116 atoms 61.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.498459748 -128.50053339 -128.50053339 Force two-norm initial, final = 0.624463 3.78429e-05 Force max component initial, final = 0.610458 3.1169e-05 Final line search alpha, max atom move = 1 3.1169e-05 Iterations, force evaluations = 665 1330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4715 | 1.4715 | 1.4715 | 0.0 | 77.77 Neigh | 0.1629 | 0.1629 | 0.1629 | 0.0 | 8.61 Comm | 0.073188 | 0.073188 | 0.073188 | 0.0 | 3.87 Output | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.01 Modify | 0.00081825 | 0.00081825 | 0.00081825 | 0.0 | 0.04 Other | | 0.1835 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48247 ave 48247 max 48247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48247 Ave neighs/atom = 415.922 Neighbor list builds = 122 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 306647 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 306647 -128.54441 -128.54441 -86.06008 19.972331 -7.8750069 -270.27757 -128.54441 0 306700 -128.54755 -128.54755 -7.2964699 -13.183653 -19.867952 11.162195 -128.54755 0 306800 -128.54766 -128.54766 1.3281384 0.92642582 1.7448992 1.3130903 -128.54766 0 306900 -128.54767 -128.54767 -0.51710867 0.11064221 -0.61007015 -1.0518981 -128.54767 0 307000 -128.54767 -128.54767 -0.077131184 -0.63502121 -0.33501304 0.7386407 -128.54767 0 307100 -128.54767 -128.54767 -0.010405589 0.0023295588 0.12432631 -0.15787264 -128.54767 0 307173 -128.54767 -128.54767 0.0037795343 0.0093603271 0.0029335096 -0.00095523395 -128.54767 0 Loop time of 1.18043 on 1 procs for 526 steps with 116 atoms 86.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.544405363 -128.547673817 -128.547673817 Force two-norm initial, final = 0.775698 4.1425e-05 Force max component initial, final = 0.758599 2.6262e-05 Final line search alpha, max atom move = 1 2.6262e-05 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86122 | 0.86122 | 0.86122 | 0.0 | 72.96 Neigh | 0.15788 | 0.15788 | 0.15788 | 0.0 | 13.38 Comm | 0.05508 | 0.05508 | 0.05508 | 0.0 | 4.67 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.01 Modify | 0.00068259 | 0.00068259 | 0.00068259 | 0.0 | 0.06 Other | | 0.1054 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48311 ave 48311 max 48311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48311 Ave neighs/atom = 416.474 Neighbor list builds = 116 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 307173 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 307173 -128.60066 -128.60066 -100.98556 22.679625 -7.1992687 -318.43703 -128.60066 0 307200 -128.60484 -128.60484 -1.0610515 -1.2741902 -2.2052696 0.29630521 -128.60484 0 307300 -128.6053 -128.6053 -0.48197564 2.4803917 -5.655568 1.7292494 -128.6053 0 307400 -128.60533 -128.60533 3.248734 -0.60909936 5.0451083 5.3101931 -128.60533 0 307500 -128.60534 -128.60534 -0.043160003 -0.079276405 -0.10365063 0.05344703 -128.60534 0 307600 -128.60534 -128.60534 0.23508282 0.11658533 0.27742399 0.31123915 -128.60534 0 307700 -128.60534 -128.60534 0.052952167 0.13098283 0.039637123 -0.011763446 -128.60534 0 307800 -128.60534 -128.60534 0.0168288 0.11418754 0.058052183 -0.12175333 -128.60534 0 307900 -128.60534 -128.60534 -0.0081698097 0.0098003263 -0.021952763 -0.012356992 -128.60534 0 308000 -128.60534 -128.60534 1.8078245e-05 0.0001202772 0.00014978265 -0.00021582512 -128.60534 0 308100 -128.60534 -128.60534 0.00040737119 0.00069595928 0.0014293635 -0.00090320925 -128.60534 0 308186 -128.60534 -128.60534 5.8601906e-06 -0.0001848018 0.0001112406 9.114177e-05 -128.60534 0 Loop time of 2.22153 on 1 procs for 1013 steps with 116 atoms 85.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.600658512 -128.60533583 -128.60533583 Force two-norm initial, final = 0.913783 6.68193e-07 Force max component initial, final = 0.893462 5.18276e-07 Final line search alpha, max atom move = 1 5.18276e-07 Iterations, force evaluations = 1013 2026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7143 | 1.7143 | 1.7143 | 0.0 | 77.17 Neigh | 0.17395 | 0.17395 | 0.17395 | 0.0 | 7.83 Comm | 0.07401 | 0.07401 | 0.07401 | 0.0 | 3.33 Output | 0.00027323 | 0.00027323 | 0.00027323 | 0.0 | 0.01 Modify | 0.0013187 | 0.0013187 | 0.0013187 | 0.0 | 0.06 Other | | 0.2577 | | | 11.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48359 ave 48359 max 48359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48359 Ave neighs/atom = 416.888 Neighbor list builds = 156 Dangerous builds = 105 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 308186 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 308186 -128.66733 -128.66733 -119.29204 18.66178 -9.2937298 -367.24418 -128.66733 0 308200 -128.67242 -128.67242 -30.156542 -66.820425 -61.45788 37.808679 -128.67242 0 308300 -128.67359 -128.67359 1.060761 1.0675711 1.3378704 0.77684145 -128.67359 0 308400 -128.67364 -128.67364 -0.92067058 0.20702126 -2.7158304 -0.25320263 -128.67364 0 308500 -128.67364 -128.67364 -0.47469089 -0.18978728 -0.44188959 -0.7923958 -128.67364 0 308600 -128.67364 -128.67364 0.015023587 0.022246202 -0.073162553 0.095987111 -128.67364 0 308700 -128.67364 -128.67364 0.026893448 0.044733044 -0.013083522 0.049030823 -128.67364 0 308800 -128.67364 -128.67364 0.0034546931 -0.065288105 0.024573204 0.051078981 -128.67364 0 308900 -128.67364 -128.67364 0.14571348 -0.052189076 0.49456751 -0.0052380059 -128.67364 0 309000 -128.67364 -128.67364 7.7837981e-05 0.0001956569 0.0002337211 -0.00019586406 -128.67364 0 309100 -128.67364 -128.67364 -1.0567135e-05 -1.04454e-05 -8.9561639e-06 -1.2299841e-05 -128.67364 0 309200 -128.67364 -128.67364 -1.6983934e-07 -1.0748338e-06 -4.6475667e-07 1.0300724e-06 -128.67364 0 309266 -128.67364 -128.67364 -1.7613081e-09 3.351355e-09 -6.014705e-09 -2.6205742e-09 -128.67364 0 Loop time of 2.16323 on 1 procs for 1080 steps with 116 atoms 90.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.667326438 -128.673643598 -128.673643598 Force two-norm initial, final = 1.05241 3.85716e-11 Force max component initial, final = 1.02999 1.68621e-11 Final line search alpha, max atom move = 1 1.68621e-11 Iterations, force evaluations = 1080 2160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.684 | 1.684 | 1.684 | 0.0 | 77.85 Neigh | 0.17612 | 0.17612 | 0.17612 | 0.0 | 8.14 Comm | 0.090709 | 0.090709 | 0.090709 | 0.0 | 4.19 Output | 0.00027919 | 0.00027919 | 0.00027919 | 0.0 | 0.01 Modify | 0.0013859 | 0.0013859 | 0.0013859 | 0.0 | 0.06 Other | | 0.2107 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48351 ave 48351 max 48351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48351 Ave neighs/atom = 416.819 Neighbor list builds = 146 Dangerous builds = 96 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 309266 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 309266 -128.74413 -128.74413 -134.98255 15.685909 -8.2663284 -412.36723 -128.74413 0 309300 -128.7514 -128.7514 9.4280121 30.576704 11.165563 -13.45823 -128.7514 0 309400 -128.75214 -128.75214 -1.2878769 -0.69840311 -2.2145993 -0.95062839 -128.75214 0 309500 -128.75215 -128.75215 -0.48881829 0.093933065 -1.410471 -0.1499169 -128.75215 0 309600 -128.75216 -128.75216 -0.085165869 -0.023969158 -0.070305373 -0.16122307 -128.75216 0 309700 -128.75216 -128.75216 0.25991764 0.091606498 0.26769633 0.42045011 -128.75216 0 309800 -128.75216 -128.75216 0.005112337 0.0058312548 0.008199128 0.0013066281 -128.75216 0 309900 -128.75216 -128.75216 0.036180713 0.020378752 -0.0043741073 0.092537493 -128.75216 0 310000 -128.75216 -128.75216 0.0012611148 0.0066752592 -0.0064615944 0.0035696797 -128.75216 0 310100 -128.75216 -128.75216 0.00016330356 0.00028313653 0.00023035619 -2.3582051e-05 -128.75216 0 310200 -128.75216 -128.75216 3.826704e-07 -3.572044e-06 5.9473469e-06 -1.2272917e-06 -128.75216 0 310300 -128.75216 -128.75216 1.7931149e-07 -8.223102e-08 1.3545991e-07 4.8470557e-07 -128.75216 0 310355 -128.75216 -128.75216 -4.0415474e-08 -2.9722081e-08 8.745505e-08 -1.7897939e-07 -128.75216 0 Loop time of 2.1989 on 1 procs for 1089 steps with 116 atoms 90.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.74412872 -128.752155128 -128.752155128 Force two-norm initial, final = 1.18043 5.66616e-10 Force max component initial, final = 1.156 5.01751e-10 Final line search alpha, max atom move = 1 5.01751e-10 Iterations, force evaluations = 1089 2178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6387 | 1.6387 | 1.6387 | 0.0 | 74.52 Neigh | 0.23665 | 0.23665 | 0.23665 | 0.0 | 10.76 Comm | 0.076379 | 0.076379 | 0.076379 | 0.0 | 3.47 Output | 0.00029373 | 0.00029373 | 0.00029373 | 0.0 | 0.01 Modify | 0.001384 | 0.001384 | 0.001384 | 0.0 | 0.06 Other | | 0.2455 | | | 11.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48397 ave 48397 max 48397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48397 Ave neighs/atom = 417.216 Neighbor list builds = 144 Dangerous builds = 109 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 310355 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 310355 -128.82979 -128.82979 -143.96599 9.9020075 -5.1182957 -436.68168 -128.82979 0 310400 -128.83859 -128.83859 -9.1501285 14.776604 -13.082854 -29.144136 -128.83859 0 310500 -128.83913 -128.83913 -5.45783 -5.0472808 -4.334075 -6.9921343 -128.83913 0 310600 -128.83914 -128.83914 1.6766786 -2.3202218 2.7703732 4.5798843 -128.83914 0 310700 -128.83914 -128.83914 -0.07185042 -0.14863477 0.063178354 -0.13009484 -128.83914 0 310800 -128.83914 -128.83914 -0.00021878203 -7.5606974e-05 -0.00043025791 -0.00015048121 -128.83914 0 310898 -128.83914 -128.83914 -0.00012943692 -0.0001246311 -0.00047364233 0.00020996266 -128.83914 0 Loop time of 1.13811 on 1 procs for 543 steps with 116 atoms 85.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.829789945 -128.839139367 -128.839139367 Force two-norm initial, final = 1.24994 1.50051e-06 Force max component initial, final = 1.22352 1.32643e-06 Final line search alpha, max atom move = 1 1.32643e-06 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7217 | 0.7217 | 0.7217 | 0.0 | 63.41 Neigh | 0.2709 | 0.2709 | 0.2709 | 0.0 | 23.80 Comm | 0.058385 | 0.058385 | 0.058385 | 0.0 | 5.13 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.01 Modify | 0.00060058 | 0.00060058 | 0.00060058 | 0.0 | 0.05 Other | | 0.0864 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48413 ave 48413 max 48413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48413 Ave neighs/atom = 417.353 Neighbor list builds = 170 Dangerous builds = 127 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 310898 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 310898 -128.92083 -128.92083 -149.98351 0.1971942 -3.0924233 -447.0553 -128.92083 0 310900 -128.92129 -128.92129 -47.94947 -66.045601 -67.383479 -10.41933 -128.92129 0 311000 -128.93075 -128.93075 -1.8888009 -2.2991512 -3.3328048 -0.034446637 -128.93075 0 311100 -128.93082 -128.93082 -2.1826053 -1.398665 -3.5264639 -1.6226869 -128.93082 0 311200 -128.93083 -128.93083 -0.07235413 0.053878514 -0.45732172 0.18638082 -128.93083 0 311300 -128.93083 -128.93083 0.0052769429 0.058586369 -0.12331956 0.080564021 -128.93083 0 311400 -128.93083 -128.93083 0.0037631816 0.013366989 -0.0086887834 0.0066113393 -128.93083 0 311500 -128.93083 -128.93083 0.00052893909 0.00052293231 0.0003602318 0.00070365315 -128.93083 0 311529 -128.93083 -128.93083 -0.00069562175 -0.0008323256 -0.00043369709 -0.00082084256 -128.93083 0 Loop time of 1.06503 on 1 procs for 631 steps with 116 atoms 89.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.920830452 -128.930830663 -128.930830663 Force two-norm initial, final = 1.27937 3.51322e-06 Force max component initial, final = 1.2519 2.32923e-06 Final line search alpha, max atom move = 1 2.32923e-06 Iterations, force evaluations = 631 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78915 | 0.78915 | 0.78915 | 0.0 | 74.10 Neigh | 0.13243 | 0.13243 | 0.13243 | 0.0 | 12.43 Comm | 0.038606 | 0.038606 | 0.038606 | 0.0 | 3.62 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.02 Modify | 0.00064421 | 0.00064421 | 0.00064421 | 0.0 | 0.06 Other | | 0.104 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48457 ave 48457 max 48457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48457 Ave neighs/atom = 417.733 Neighbor list builds = 146 Dangerous builds = 102 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 311529 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 311529 -129.01124 -129.01124 -146.64899 -16.038372 5.3037121 -429.21232 -129.01124 0 311600 -129.02021 -129.02021 14.745929 33.459783 22.661828 -11.883823 -129.02021 0 311700 -129.02053 -129.02053 -0.99302767 -2.1356877 5.3559921 -6.1993875 -129.02053 0 311800 -129.02054 -129.02054 -0.37537235 -0.028528684 -0.69716481 -0.40042355 -129.02054 0 311900 -129.02054 -129.02054 0.31481382 0.064081293 0.58131274 0.29904742 -129.02054 0 312000 -129.02054 -129.02054 0.083665447 0.18850129 -0.10482096 0.16731602 -129.02054 0 312100 -129.02054 -129.02054 0.047656682 0.13324437 0.057438638 -0.04771296 -129.02054 0 312200 -129.02054 -129.02054 0.17867864 0.083660003 0.3110491 0.14132681 -129.02054 0 312300 -129.02054 -129.02054 -0.00091109371 0.018658761 -0.028967825 0.007575783 -129.02054 0 312400 -129.02054 -129.02054 -0.0070372427 0.051525524 -0.083606873 0.01096962 -129.02054 0 312500 -129.02054 -129.02054 -0.030564343 -0.20345585 0.018330019 0.093432799 -129.02054 0 312600 -129.02054 -129.02054 -0.0031265228 -0.0028155577 -0.002680545 -0.0038834655 -129.02054 0 312700 -129.02055 -129.02055 -1.6398351e-06 -2.5498731e-05 1.3915351e-05 6.6638749e-06 -129.02055 0 312800 -129.02055 -129.02055 2.2653984e-07 -7.8578026e-07 7.6274067e-07 7.0265913e-07 -129.02055 0 312900 -129.02055 -129.02055 7.1952017e-09 2.6841594e-08 1.9648812e-08 -2.4904801e-08 -129.02055 0 312911 -129.02055 -129.02055 -1.1583986e-09 -3.7790614e-09 -1.1037526e-09 1.4076182e-09 -129.02055 0 Loop time of 3.02886 on 1 procs for 1382 steps with 116 atoms 68.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.011242787 -129.020545001 -129.020545001 Force two-norm initial, final = 1.22917 1.48661e-11 Force max component initial, final = 1.20128 1.05702e-11 Final line search alpha, max atom move = 1 1.05702e-11 Iterations, force evaluations = 1382 2764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.385 | 2.385 | 2.385 | 0.0 | 78.74 Neigh | 0.24207 | 0.24207 | 0.24207 | 0.0 | 7.99 Comm | 0.13231 | 0.13231 | 0.13231 | 0.0 | 4.37 Output | 0.00030994 | 0.00030994 | 0.00030994 | 0.0 | 0.01 Modify | 0.0015085 | 0.0015085 | 0.0015085 | 0.0 | 0.05 Other | | 0.2677 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48451 ave 48451 max 48451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48451 Ave neighs/atom = 417.681 Neighbor list builds = 198 Dangerous builds = 134 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 312911 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 312911 -129.09133 -129.09133 -129.83385 -35.594129 16.390778 -370.2982 -129.09133 0 313000 -129.09808 -129.09808 14.26996 -2.0626596 27.233216 17.639323 -129.09808 0 313100 -129.09819 -129.09819 -0.10981107 -0.016776881 -0.19325471 -0.11940163 -129.09819 0 313200 -129.09819 -129.09819 -0.054970023 -0.20794222 -0.39724393 0.44027608 -129.09819 0 313300 -129.09819 -129.09819 0.098310632 0.10379605 0.10355851 0.087577334 -129.09819 0 313400 -129.09819 -129.09819 0.028071566 0.011476829 0.045148204 0.027589664 -129.09819 0 313500 -129.09819 -129.09819 0.029624866 0.053219166 0.020144894 0.015510538 -129.09819 0 313600 -129.09819 -129.09819 0.0048092841 0.0027757665 0.0085676592 0.0030844265 -129.09819 0 313700 -129.09819 -129.09819 -0.003149345 0.010212867 -0.058160406 0.038499505 -129.09819 0 313800 -129.09819 -129.09819 -0.00031357162 -0.00060340504 0.0013294794 -0.0016667892 -129.09819 0 313813 -129.09819 -129.09819 5.926645e-05 0.0010415855 -0.0002881299 -0.00057565621 -129.09819 0 Loop time of 1.56001 on 1 procs for 902 steps with 116 atoms 82.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.09133468 -129.098194023 -129.098194023 Force two-norm initial, final = 1.06516 3.48765e-06 Force max component initial, final = 1.03586 2.91224e-06 Final line search alpha, max atom move = 1 2.91224e-06 Iterations, force evaluations = 902 1804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1581 | 1.1581 | 1.1581 | 0.0 | 74.24 Neigh | 0.17994 | 0.17994 | 0.17994 | 0.0 | 11.53 Comm | 0.051223 | 0.051223 | 0.051223 | 0.0 | 3.28 Output | 0.000211 | 0.000211 | 0.000211 | 0.0 | 0.01 Modify | 0.00093889 | 0.00093889 | 0.00093889 | 0.0 | 0.06 Other | | 0.1696 | | | 10.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48481 ave 48481 max 48481 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48481 Ave neighs/atom = 417.94 Neighbor list builds = 144 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 313813 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 313813 -129.14862 -129.14862 -89.532739 -51.132459 36.079133 -253.54489 -129.14862 0 313900 -129.15179 -129.15179 5.0868524 -0.76200884 11.370338 4.6522279 -129.15179 0 314000 -129.15185 -129.15185 -0.027714347 0.13131533 -0.15843344 -0.05602493 -129.15185 0 314100 -129.15185 -129.15185 -0.11949604 -0.22014845 0.020414247 -0.15875392 -129.15185 0 314200 -129.15185 -129.15185 0.011159362 0.0070982046 0.019315169 0.0070647113 -129.15185 0 314300 -129.15185 -129.15185 1.3015427e-07 2.1091292e-07 -4.6860069e-07 6.4815057e-07 -129.15185 0 314334 -129.15185 -129.15185 -1.1588452e-07 1.1082162e-07 -7.7282362e-07 3.1434843e-07 -129.15185 0 Loop time of 0.967761 on 1 procs for 521 steps with 116 atoms 82.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.148619073 -129.151850425 -129.151850425 Force two-norm initial, final = 0.746748 8.42272e-09 Force max component initial, final = 0.708957 2.1602e-09 Final line search alpha, max atom move = 1 2.1602e-09 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66313 | 0.66313 | 0.66313 | 0.0 | 68.52 Neigh | 0.18313 | 0.18313 | 0.18313 | 0.0 | 18.92 Comm | 0.032351 | 0.032351 | 0.032351 | 0.0 | 3.34 Output | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 | 0.0 | 0.01 Modify | 0.00056982 | 0.00056982 | 0.00056982 | 0.0 | 0.06 Other | | 0.08848 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48489 ave 48489 max 48489 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48489 Ave neighs/atom = 418.009 Neighbor list builds = 126 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 314334 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 314334 -129.17227 -129.17227 -37.233212 -69.425969 57.188326 -99.461994 -129.17227 0 314400 -129.17274 -129.17274 1.0227594 -5.5407357 5.9641162 2.6448977 -129.17274 0 314500 -129.17277 -129.17277 -0.40832472 -0.43737872 -0.27552129 -0.51207414 -129.17277 0 314600 -129.17277 -129.17277 0.014562911 -0.067323593 0.0015009292 0.1095114 -129.17277 0 314700 -129.17277 -129.17277 -0.097827093 0.015377184 -0.18439851 -0.12445995 -129.17277 0 314800 -129.17277 -129.17277 -5.9957442e-05 -0.00096525723 0.0012962651 -0.00051088016 -129.17277 0 314900 -129.17277 -129.17277 -3.111532e-07 -8.3739509e-07 -7.4781041e-07 6.5174589e-07 -129.17277 0 315000 -129.17277 -129.17277 4.949117e-07 8.5108829e-07 4.4291866e-07 1.9072815e-07 -129.17277 0 315100 -129.17277 -129.17277 -2.3194381e-08 -2.6507193e-08 -3.485857e-08 -8.2173799e-09 -129.17277 0 315122 -129.17277 -129.17277 8.1099005e-10 -4.717971e-09 4.6794907e-09 2.4714504e-09 -129.17277 0 Loop time of 1.75487 on 1 procs for 788 steps with 116 atoms 68.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.172273298 -129.172770782 -129.172770782 Force two-norm initial, final = 0.379927 2.77241e-11 Force max component initial, final = 0.278036 1.31885e-11 Final line search alpha, max atom move = 1 1.31885e-11 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3072 | 1.3072 | 1.3072 | 0.0 | 74.49 Neigh | 0.16295 | 0.16295 | 0.16295 | 0.0 | 9.29 Comm | 0.057862 | 0.057862 | 0.057862 | 0.0 | 3.30 Output | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 0.01 Modify | 0.00081491 | 0.00081491 | 0.00081491 | 0.0 | 0.05 Other | | 0.2258 | | | 12.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48481 ave 48481 max 48481 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48481 Ave neighs/atom = 417.94 Neighbor list builds = 106 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 315122 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 315122 -129.16018 -129.16018 20.7358 -76.261861 72.726941 65.74232 -129.16018 0 315200 -129.16041 -129.16041 -1.5862012 -3.2449123 -2.8709119 1.3572206 -129.16041 0 315300 -129.16041 -129.16041 -0.010747811 -0.13938869 -0.058236365 0.16538162 -129.16041 0 315400 -129.16041 -129.16041 -0.44353702 -0.24543282 -0.54119496 -0.54398328 -129.16041 0 315500 -129.16041 -129.16041 -0.75971356 -1.1379232 -0.79468487 -0.34653256 -129.16041 0 315600 -129.16041 -129.16041 0.014899197 -0.0059780839 0.029422558 0.021253117 -129.16041 0 315700 -129.16041 -129.16041 -0.0062303949 0.0042885748 -0.014996573 -0.0079831863 -129.16041 0 315800 -129.16041 -129.16041 -0.00026878135 -0.00071194221 0.0018141866 -0.0019085885 -129.16041 0 315900 -129.16041 -129.16041 2.666263e-05 2.3775619e-05 2.9863916e-05 2.6348355e-05 -129.16041 0 316000 -129.16041 -129.16041 1.6088372e-08 2.0958827e-09 3.0162695e-08 1.6006537e-08 -129.16041 0 316100 -129.16041 -129.16041 3.4951283e-09 5.7020036e-09 6.5807321e-09 -1.7973508e-09 -129.16041 0 316124 -129.16041 -129.16041 9.8588191e-10 3.9344894e-10 6.8650224e-10 1.8776946e-09 -129.16041 0 Loop time of 1.70644 on 1 procs for 1002 steps with 116 atoms 86.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.160178332 -129.160412258 -129.160412258 Force two-norm initial, final = 0.349554 6.85156e-12 Force max component initial, final = 0.213159 5.24818e-12 Final line search alpha, max atom move = 1 5.24818e-12 Iterations, force evaluations = 1002 2004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4328 | 1.4328 | 1.4328 | 0.0 | 83.96 Neigh | 0.038787 | 0.038787 | 0.038787 | 0.0 | 2.27 Comm | 0.053701 | 0.053701 | 0.053701 | 0.0 | 3.15 Output | 0.00024128 | 0.00024128 | 0.00024128 | 0.0 | 0.01 Modify | 0.0011108 | 0.0011108 | 0.0011108 | 0.0 | 0.07 Other | | 0.1798 | | | 10.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48489 ave 48489 max 48489 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48489 Ave neighs/atom = 418.009 Neighbor list builds = 34 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 316124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 316124 -129.12068 -129.12068 67.20401 -80.793015 83.211965 199.19308 -129.12068 0 316200 -129.12247 -129.12247 -3.9171504 -2.5527923 -7.859949 -1.3387099 -129.12247 0 316300 -129.12249 -129.12249 0.41787502 0.7947176 0.12674321 0.33216425 -129.12249 0 316400 -129.12249 -129.12249 0.15287442 0.1511253 0.083437465 0.2240605 -129.12249 0 316500 -129.12249 -129.12249 0.1531315 0.30958783 0.080237753 0.069568908 -129.12249 0 316600 -129.12249 -129.12249 0.11066941 0.13758195 -0.051783207 0.2462095 -129.12249 0 316700 -129.12249 -129.12249 0.010763555 0.012779932 0.012219138 0.007291596 -129.12249 0 316800 -129.12249 -129.12249 0.022687067 0.005970913 0.04732499 0.014765298 -129.12249 0 316900 -129.12249 -129.12249 -0.0017904631 -0.0017504025 -0.0020169037 -0.001604083 -129.12249 0 317000 -129.12249 -129.12249 -2.2487942e-07 8.7300642e-05 1.9866004e-05 -0.00010784128 -129.12249 0 317100 -129.12249 -129.12249 3.3013446e-09 9.2463017e-09 7.0997395e-08 -7.0339663e-08 -129.12249 0 317200 -129.12249 -129.12249 -5.0667386e-08 -6.7526797e-08 -2.5774316e-08 -5.8701045e-08 -129.12249 0 317242 -129.12249 -129.12249 -1.7838052e-09 -5.0769023e-09 8.1578445e-09 -8.4323577e-09 -129.12249 0 Loop time of 1.60378 on 1 procs for 1118 steps with 116 atoms 96.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.120683759 -129.122494332 -129.122494332 Force two-norm initial, final = 0.656242 3.59599e-11 Force max component initial, final = 0.556796 2.35692e-11 Final line search alpha, max atom move = 1 2.35692e-11 Iterations, force evaluations = 1118 2236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3113 | 1.3113 | 1.3113 | 0.0 | 81.77 Neigh | 0.063666 | 0.063666 | 0.063666 | 0.0 | 3.97 Comm | 0.056504 | 0.056504 | 0.056504 | 0.0 | 3.52 Output | 0.00023079 | 0.00023079 | 0.00023079 | 0.0 | 0.01 Modify | 0.0011716 | 0.0011716 | 0.0011716 | 0.0 | 0.07 Other | | 0.1709 | | | 10.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48481 ave 48481 max 48481 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48481 Ave neighs/atom = 417.94 Neighbor list builds = 71 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 317242 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 317242 -129.07313 -129.07313 88.08251 18.322774 -1.7008734 247.62563 -129.07313 0 317300 -129.07569 -129.07569 -21.042765 -28.038883 -39.605712 4.5163 -129.07569 0 317400 -129.07577 -129.07577 0.2225799 0.27199839 0.10905349 0.2866878 -129.07577 0 317500 -129.07577 -129.07577 -0.053043648 0.033577952 -0.11535439 -0.077354507 -129.07577 0 317600 -129.07577 -129.07577 -0.10061605 -0.047088053 -0.17949104 -0.075269066 -129.07577 0 317700 -129.07577 -129.07577 -0.065334366 -0.13313017 -0.012908545 -0.049964387 -129.07577 0 317800 -129.07577 -129.07577 -0.095910108 -0.1419115 -0.12944482 -0.016374013 -129.07577 0 317900 -129.07577 -129.07577 -0.052716265 -0.049737602 -0.053060026 -0.055351167 -129.07577 0 317952 -129.07577 -129.07577 -0.010055059 0.0027110312 -0.029421972 -0.0034542345 -129.07577 0 Loop time of 1.58595 on 1 procs for 710 steps with 116 atoms 67.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.073125327 -129.075771933 -129.075771933 Force two-norm initial, final = 0.710848 0.000101559 Force max component initial, final = 0.692308 8.22819e-05 Final line search alpha, max atom move = 1 8.22819e-05 Iterations, force evaluations = 710 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1794 | 1.1794 | 1.1794 | 0.0 | 74.37 Neigh | 0.14868 | 0.14868 | 0.14868 | 0.0 | 9.37 Comm | 0.060414 | 0.060414 | 0.060414 | 0.0 | 3.81 Output | 0.00016642 | 0.00016642 | 0.00016642 | 0.0 | 0.01 Modify | 0.00070524 | 0.00070524 | 0.00070524 | 0.0 | 0.04 Other | | 0.1966 | | | 12.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48449 ave 48449 max 48449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48449 Ave neighs/atom = 417.664 Neighbor list builds = 127 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 317952 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 317952 -129.01408 -129.01408 109.81747 -63.832484 74.036504 319.24839 -129.01408 0 318000 -129.01808 -129.01808 -13.482861 -30.157982 -10.554197 0.26359532 -129.01808 0 318100 -129.01831 -129.01831 -3.8605623 -3.1571203 -7.1275726 -1.2969939 -129.01831 0 318200 -129.01832 -129.01832 0.15279725 -0.33416438 -0.31910828 1.1116644 -129.01832 0 318300 -129.01832 -129.01832 0.2479447 0.048308474 0.75525914 -0.059733513 -129.01832 0 318400 -129.01832 -129.01832 -0.0014308854 -0.002190344 0.0043491451 -0.0064514573 -129.01832 0 318500 -129.01832 -129.01832 0.0015865377 -0.017127741 0.019317724 0.0025696297 -129.01832 0 318600 -129.01832 -129.01832 -0.0017913515 -0.0027247985 -0.00042164171 -0.0022276142 -129.01832 0 318700 -129.01832 -129.01832 2.6535723e-06 0.00011620363 -0.00013448415 2.6241237e-05 -129.01832 0 318800 -129.01832 -129.01832 5.9862915e-09 6.0117781e-09 8.6912635e-09 3.2558331e-09 -129.01832 0 318900 -129.01832 -129.01832 -8.6638283e-10 -1.7074536e-09 -2.2956168e-09 1.4039219e-09 -129.01832 0 318919 -129.01832 -129.01832 7.0175238e-10 1.0757187e-09 6.6448337e-10 3.6505511e-10 -129.01832 0 Loop time of 1.64253 on 1 procs for 967 steps with 116 atoms 85.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.014080465 -129.018317384 -129.018317384 Force two-norm initial, final = 0.95376 4.51996e-12 Force max component initial, final = 0.892776 3.00967e-12 Final line search alpha, max atom move = 1 3.00967e-12 Iterations, force evaluations = 967 1934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3047 | 1.3047 | 1.3047 | 0.0 | 79.43 Neigh | 0.091052 | 0.091052 | 0.091052 | 0.0 | 5.54 Comm | 0.061086 | 0.061086 | 0.061086 | 0.0 | 3.72 Output | 0.00023603 | 0.00023603 | 0.00023603 | 0.0 | 0.01 Modify | 0.0010846 | 0.0010846 | 0.0010846 | 0.0 | 0.07 Other | | 0.1844 | | | 11.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48403 ave 48403 max 48403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48403 Ave neighs/atom = 417.267 Neighbor list builds = 100 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 318919 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 318919 -128.9546 -128.9546 114.30307 -58.599091 67.636915 333.8714 -128.9546 0 319000 -128.9591 -128.9591 -9.36133 -0.48895431 -12.165467 -15.429569 -128.9591 0 319100 -128.95914 -128.95914 0.077138667 -0.88280275 0.14541745 0.9688013 -128.95914 0 319200 -128.95914 -128.95914 0.07271074 -0.87248711 0.75504751 0.33557181 -128.95914 0 319300 -128.95914 -128.95914 0.059392538 0.13404838 0.081171898 -0.037042668 -128.95914 0 319400 -128.95914 -128.95914 -0.10049373 0.074143783 0.11706458 -0.49268954 -128.95914 0 319500 -128.95914 -128.95914 -0.032187999 -0.059611471 -0.090839491 0.053886965 -128.95914 0 319600 -128.95914 -128.95914 -0.054240339 0.045703754 -0.14758005 -0.060844724 -128.95914 0 319700 -128.95914 -128.95914 -0.0008735345 -0.00081034551 0.0060872487 -0.0078975067 -128.95914 0 319800 -128.95914 -128.95914 -0.00076980438 -0.0015351238 -0.0045720498 0.0037977604 -128.95914 0 319900 -128.95914 -128.95914 0.0022431639 -0.0013793125 0.0013329646 0.0067758397 -128.95914 0 320000 -128.95914 -128.95914 -0.00020569687 0.00046882037 -0.00083745433 -0.00024845665 -128.95914 0 320100 -128.95914 -128.95914 3.4389483e-05 -5.1405569e-05 0.00012930601 2.5268009e-05 -128.95914 0 320200 -128.95914 -128.95914 1.8839491e-09 3.9965756e-09 -2.7806292e-09 4.435901e-09 -128.95914 0 320300 -128.95914 -128.95914 1.2679748e-08 1.3868412e-08 2.231678e-08 1.854052e-09 -128.95914 0 320343 -128.95914 -128.95914 4.3710855e-09 5.5911493e-09 9.7940491e-09 -2.2719418e-09 -128.95914 0 Loop time of 2.50002 on 1 procs for 1424 steps with 116 atoms 85.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.95460326 -128.959140247 -128.959140247 Force two-norm initial, final = 0.98774 3.2464e-11 Force max component initial, final = 0.933962 2.74049e-11 Final line search alpha, max atom move = 1 2.74049e-11 Iterations, force evaluations = 1424 2848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.977 | 1.977 | 1.977 | 0.0 | 79.08 Neigh | 0.19098 | 0.19098 | 0.19098 | 0.0 | 7.64 Comm | 0.091753 | 0.091753 | 0.091753 | 0.0 | 3.67 Output | 0.0004077 | 0.0004077 | 0.0004077 | 0.0 | 0.02 Modify | 0.0016601 | 0.0016601 | 0.0016601 | 0.0 | 0.07 Other | | 0.2383 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48371 ave 48371 max 48371 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48371 Ave neighs/atom = 416.991 Neighbor list builds = 108 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 320343 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 320343 -128.90036 -128.90036 106.03485 -51.912775 58.626263 311.39105 -128.90036 0 320400 -128.90415 -128.90415 17.590199 42.823629 44.114553 -34.167586 -128.90415 0 320500 -128.90429 -128.90429 -3.8028033 -5.14297 2.299609 -8.5650488 -128.90429 0 320600 -128.90429 -128.90429 -0.0011913757 0.0039463683 0.001502335 -0.0090228303 -128.90429 0 320700 -128.90429 -128.90429 0.030297369 0.030724047 0.009685836 0.050482225 -128.90429 0 320800 -128.90429 -128.90429 6.0999371e-06 -4.6093704e-05 1.6754861e-05 4.7638655e-05 -128.90429 0 320900 -128.90429 -128.90429 6.5589005e-08 2.1833466e-09 9.0084811e-08 1.0449886e-07 -128.90429 0 321000 -128.90429 -128.90429 1.2369673e-08 3.6693362e-10 -7.0448921e-09 4.3786978e-08 -128.90429 0 321029 -128.90429 -128.90429 -7.8822049e-09 -2.2737464e-09 -1.0757061e-08 -1.0615807e-08 -128.90429 0 Loop time of 1.22821 on 1 procs for 686 steps with 116 atoms 88.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.900356259 -128.904288013 -128.904288013 Force two-norm initial, final = 0.917789 4.48222e-11 Force max component initial, final = 0.871372 3.01097e-11 Final line search alpha, max atom move = 1 3.01097e-11 Iterations, force evaluations = 686 1372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93694 | 0.93694 | 0.93694 | 0.0 | 76.28 Neigh | 0.10806 | 0.10806 | 0.10806 | 0.0 | 8.80 Comm | 0.054296 | 0.054296 | 0.054296 | 0.0 | 4.42 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.01 Modify | 0.00076962 | 0.00076962 | 0.00076962 | 0.0 | 0.06 Other | | 0.128 | | | 10.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48355 ave 48355 max 48355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48355 Ave neighs/atom = 416.853 Neighbor list builds = 93 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 321029 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 321029 -128.85414 -128.85414 91.776749 -42.138553 48.027018 269.44178 -128.85414 0 321100 -128.85704 -128.85704 6.498087 -7.4446481 8.3038347 18.635074 -128.85704 0 321200 -128.85708 -128.85708 -1.0466549 -0.19376112 -1.4901705 -1.4560331 -128.85708 0 321300 -128.85708 -128.85708 0.13972523 0.064629451 0.22079539 0.13375084 -128.85708 0 321400 -128.85708 -128.85708 -0.013188997 -0.01190817 -0.041599586 0.013940764 -128.85708 0 321500 -128.85708 -128.85708 0.020253544 -0.004771522 -0.0052581053 0.070790259 -128.85708 0 321600 -128.85708 -128.85708 -0.00025362184 -3.2784785e-05 -0.00022467206 -0.00050340868 -128.85708 0 321629 -128.85708 -128.85708 0.00028238864 0.00024081122 7.9259779e-05 0.00052709491 -128.85708 0 Loop time of 1.04442 on 1 procs for 600 steps with 116 atoms 93.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.854138022 -128.857077747 -128.857077747 Force two-norm initial, final = 0.791586 1.75734e-06 Force max component initial, final = 0.754226 1.47541e-06 Final line search alpha, max atom move = 1 1.47541e-06 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78706 | 0.78706 | 0.78706 | 0.0 | 75.36 Neigh | 0.12185 | 0.12185 | 0.12185 | 0.0 | 11.67 Comm | 0.038787 | 0.038787 | 0.038787 | 0.0 | 3.71 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.01 Modify | 0.00069475 | 0.00069475 | 0.00069475 | 0.0 | 0.07 Other | | 0.09589 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48395 ave 48395 max 48395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48395 Ave neighs/atom = 417.198 Neighbor list builds = 109 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 321629 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 321629 -128.81743 -128.81743 72.959612 -32.309913 36.814352 214.3744 -128.81743 0 321700 -128.81927 -128.81927 -4.6022438 -14.008884 0.07663078 0.12552223 -128.81927 0 321800 -128.81933 -128.81933 0.10254091 -0.075297498 -0.23809015 0.62101038 -128.81933 0 321900 -128.81933 -128.81933 0.092170581 -0.16182488 0.41916262 0.019173999 -128.81933 0 322000 -128.81933 -128.81933 0.21353881 0.54458522 0.16788309 -0.071851892 -128.81933 0 322100 -128.81933 -128.81933 0.035849154 0.047557234 0.031399464 0.028590765 -128.81933 0 322200 -128.81933 -128.81933 0.021451635 0.031726422 -0.024658247 0.057286732 -128.81933 0 322300 -128.81933 -128.81933 0.0014476617 0.0089271603 0.0079290998 -0.012513275 -128.81933 0 322400 -128.81933 -128.81933 0.00076569643 0.00080550526 0.00070741889 0.00078416515 -128.81933 0 322500 -128.81933 -128.81933 1.8491097e-06 -4.0777176e-05 3.6967681e-05 9.356824e-06 -128.81933 0 322510 -128.81933 -128.81933 0.00017677026 0.00018637105 0.0001632723 0.00018066743 -128.81933 0 Loop time of 1.66526 on 1 procs for 881 steps with 116 atoms 83.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.817434142 -128.819332175 -128.819332175 Force two-norm initial, final = 0.628781 8.59253e-07 Force max component initial, final = 0.600251 5.21986e-07 Final line search alpha, max atom move = 1 5.21986e-07 Iterations, force evaluations = 881 1762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3202 | 1.3202 | 1.3202 | 0.0 | 79.28 Neigh | 0.13351 | 0.13351 | 0.13351 | 0.0 | 8.02 Comm | 0.05254 | 0.05254 | 0.05254 | 0.0 | 3.16 Output | 0.00024223 | 0.00024223 | 0.00024223 | 0.0 | 0.01 Modify | 0.0010083 | 0.0010083 | 0.0010083 | 0.0 | 0.06 Other | | 0.1577 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48377 ave 48377 max 48377 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48377 Ave neighs/atom = 417.043 Neighbor list builds = 80 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 322510 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 322510 -128.79088 -128.79088 50.949976 -25.067189 25.159162 152.75796 -128.79088 0 322600 -128.79187 -128.79187 -4.2546599 -14.210522 -0.71674296 2.1632857 -128.79187 0 322700 -128.79187 -128.79187 0.10055483 0.15510653 0.11673054 0.029827406 -128.79187 0 322800 -128.79187 -128.79187 0.028506669 0.070746529 0.0064504688 0.0083230099 -128.79187 0 322900 -128.79187 -128.79187 0.0097725319 0.01064979 0.0074790176 0.011188788 -128.79187 0 323000 -128.79187 -128.79187 0.00012185699 0.00023723875 0.00023655039 -0.00010821817 -128.79187 0 323100 -128.79187 -128.79187 3.0782272e-07 -1.8533541e-05 5.0216658e-05 -3.0759649e-05 -128.79187 0 323191 -128.79187 -128.79187 -1.0479308e-06 1.4892613e-06 -1.0712997e-06 -3.5617541e-06 -128.79187 0 Loop time of 1.4335 on 1 procs for 681 steps with 116 atoms 72.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.790879475 -128.791874866 -128.791874866 Force two-norm initial, final = 0.44874 1.16838e-08 Force max component initial, final = 0.427824 9.97518e-09 Final line search alpha, max atom move = 1 9.97518e-09 Iterations, force evaluations = 681 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0794 | 1.0794 | 1.0794 | 0.0 | 75.30 Neigh | 0.12906 | 0.12906 | 0.12906 | 0.0 | 9.00 Comm | 0.05359 | 0.05359 | 0.05359 | 0.0 | 3.74 Output | 0.0001564 | 0.0001564 | 0.0001564 | 0.0 | 0.01 Modify | 0.00074244 | 0.00074244 | 0.00074244 | 0.0 | 0.05 Other | | 0.1705 | | | 11.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48369 ave 48369 max 48369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48369 Ave neighs/atom = 416.974 Neighbor list builds = 60 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 323191 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 323191 -128.77474 -128.77474 32.123595 -13.688258 16.004515 94.054528 -128.77474 0 323200 -128.77499 -128.77499 10.329206 21.78114 5.5564681 3.6500103 -128.77499 0 323300 -128.77511 -128.77511 0.62368691 -0.40566993 0.80118317 1.4755475 -128.77511 0 323400 -128.77511 -128.77511 0.013029798 -0.008410911 0.045445494 0.0020548103 -128.77511 0 323500 -128.77511 -128.77511 0.013005826 0.01409865 0.040278463 -0.015359634 -128.77511 0 323600 -128.77511 -128.77511 0.00026139637 0.00083805829 0.00071788383 -0.00077175303 -128.77511 0 323700 -128.77511 -128.77511 1.2536927e-06 1.1324483e-06 9.311022e-07 1.6975278e-06 -128.77511 0 323800 -128.77511 -128.77511 -1.3622429e-08 -1.1039799e-08 -1.3297534e-08 -1.6529953e-08 -128.77511 0 323835 -128.77511 -128.77511 3.1339682e-10 8.8452871e-10 6.9820436e-10 -6.4254261e-10 -128.77511 0 Loop time of 1.02031 on 1 procs for 644 steps with 116 atoms 91.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.77473525 -128.775113101 -128.775113101 Force two-norm initial, final = 0.275734 7.1003e-12 Force max component initial, final = 0.26346 2.47799e-12 Final line search alpha, max atom move = 1 2.47799e-12 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80771 | 0.80771 | 0.80771 | 0.0 | 79.16 Neigh | 0.061831 | 0.061831 | 0.061831 | 0.0 | 6.06 Comm | 0.035374 | 0.035374 | 0.035374 | 0.0 | 3.47 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.02 Modify | 0.00067592 | 0.00067592 | 0.00067592 | 0.0 | 0.07 Other | | 0.1146 | | | 11.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48409 ave 48409 max 48409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48409 Ave neighs/atom = 417.319 Neighbor list builds = 66 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 323835 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 323835 -128.76905 -128.76905 11.160613 -6.2738201 5.4871757 34.268484 -128.76905 0 323900 -128.7691 -128.7691 0.035970496 1.7550633 0.11622797 -1.7633798 -128.7691 0 324000 -128.7691 -128.7691 -0.32101716 -0.53014476 -0.36373186 -0.06917485 -128.7691 0 324100 -128.7691 -128.7691 -0.036045363 -0.11427606 -0.021033458 0.027173426 -128.7691 0 324200 -128.7691 -128.7691 0.13474967 0.26707264 -0.011126768 0.14830315 -128.7691 0 324300 -128.7691 -128.7691 0.0018430282 0.00076874901 0.0014652888 0.0032950467 -128.7691 0 324400 -128.7691 -128.7691 4.584818e-07 4.026874e-05 -2.1415798e-05 -1.7477496e-05 -128.7691 0 324498 -128.7691 -128.7691 -4.8511113e-08 -1.7389295e-07 6.0699424e-08 -3.2339812e-08 -128.7691 0 Loop time of 1.41908 on 1 procs for 663 steps with 116 atoms 67.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.769052588 -128.769102578 -128.769102578 Force two-norm initial, final = 0.100826 7.12685e-10 Force max component initial, final = 0.0960012 4.87173e-10 Final line search alpha, max atom move = 1 4.87173e-10 Iterations, force evaluations = 663 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1892 | 1.1892 | 1.1892 | 0.0 | 83.80 Neigh | 0.043905 | 0.043905 | 0.043905 | 0.0 | 3.09 Comm | 0.034416 | 0.034416 | 0.034416 | 0.0 | 2.43 Output | 0.00017953 | 0.00017953 | 0.00017953 | 0.0 | 0.01 Modify | 0.00075436 | 0.00075436 | 0.00075436 | 0.0 | 0.05 Other | | 0.1507 | | | 10.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48398 ave 48398 max 48398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48398 Ave neighs/atom = 417.224 Neighbor list builds = 20 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 324498 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 324498 -128.77378 -128.77378 -9.3728458 3.5899402 -4.5001414 -27.208336 -128.77378 0 324500 -128.77378 -128.77378 -2.6107185 -3.5245059 -3.437946 -0.86970351 -128.77378 0 324600 -128.77381 -128.77381 0.32643355 0.013299483 0.67409884 0.29190232 -128.77381 0 324700 -128.77381 -128.77381 0.011489109 0.045737681 0.20168229 -0.21295264 -128.77381 0 324800 -128.77381 -128.77381 0.072538532 -0.1991253 0.23515411 0.18158678 -128.77381 0 324900 -128.77381 -128.77381 -0.02984136 -0.052953604 0.0036194422 -0.040189919 -128.77381 0 325000 -128.77381 -128.77381 -0.0042706273 -0.0057300095 -0.0017693922 -0.0053124801 -128.77381 0 325100 -128.77381 -128.77381 -2.6355711e-05 0.00012626541 5.2196881e-05 -0.00025752942 -128.77381 0 325199 -128.77381 -128.77381 2.8155743e-06 3.002607e-06 6.5948474e-06 -1.1507315e-06 -128.77381 0 Loop time of 1.57892 on 1 procs for 701 steps with 116 atoms 70.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.773782364 -128.773811531 -128.773811531 Force two-norm initial, final = 0.0793279 2.06111e-08 Force max component initial, final = 0.0762255 1.84753e-08 Final line search alpha, max atom move = 1 1.84753e-08 Iterations, force evaluations = 701 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2136 | 1.2136 | 1.2136 | 0.0 | 76.86 Neigh | 0.058613 | 0.058613 | 0.058613 | 0.0 | 3.71 Comm | 0.093788 | 0.093788 | 0.093788 | 0.0 | 5.94 Output | 0.00019622 | 0.00019622 | 0.00019622 | 0.0 | 0.01 Modify | 0.00089359 | 0.00089359 | 0.00089359 | 0.0 | 0.06 Other | | 0.2118 | | | 13.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48382 ave 48382 max 48382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48382 Ave neighs/atom = 417.086 Neighbor list builds = 34 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 325199 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 325199 -128.78897 -128.78897 -25.991119 14.701647 -13.021116 -79.653889 -128.78897 0 325200 -128.78898 -128.78898 11.728301 22.310559 12.251885 0.62245965 -128.78898 0 325300 -128.78926 -128.78926 3.0289584 -1.2898852 4.6735902 5.7031702 -128.78926 0 325400 -128.78927 -128.78927 -0.15218729 -0.42194823 -0.079669047 0.045055417 -128.78927 0 325500 -128.78927 -128.78927 0.0084862248 -0.0017015052 0.04222935 -0.015069171 -128.78927 0 325600 -128.78927 -128.78927 -0.010489389 -0.029444136 0.012574516 -0.014598545 -128.78927 0 325700 -128.78927 -128.78927 -0.0057625009 -0.0082762936 -0.0050028921 -0.0040083168 -128.78927 0 325800 -128.78927 -128.78927 1.7380787e-06 6.0939517e-05 -2.867188e-05 -2.70534e-05 -128.78927 0 325900 -128.78927 -128.78927 3.6459367e-05 -1.4433686e-05 4.7478659e-05 7.6333128e-05 -128.78927 0 326000 -128.78927 -128.78927 4.5480503e-09 4.4751505e-09 3.7750948e-09 5.3939055e-09 -128.78927 0 326035 -128.78927 -128.78927 8.4430276e-09 3.5316163e-09 1.2604864e-08 9.1926023e-09 -128.78927 0 Loop time of 1.59823 on 1 procs for 836 steps with 116 atoms 92.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.788968786 -128.789269084 -128.789269084 Force two-norm initial, final = 0.234906 4.84897e-11 Force max component initial, final = 0.223147 3.5309e-11 Final line search alpha, max atom move = 1 3.5309e-11 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2739 | 1.2739 | 1.2739 | 0.0 | 79.71 Neigh | 0.095213 | 0.095213 | 0.095213 | 0.0 | 5.96 Comm | 0.056351 | 0.056351 | 0.056351 | 0.0 | 3.53 Output | 0.00023174 | 0.00023174 | 0.00023174 | 0.0 | 0.01 Modify | 0.0010872 | 0.0010872 | 0.0010872 | 0.0 | 0.07 Other | | 0.1714 | | | 10.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48422 ave 48422 max 48422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48422 Ave neighs/atom = 417.431 Neighbor list builds = 87 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 326035 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 326035 -128.81454 -128.81454 -44.01802 22.819989 -20.884508 -133.98954 -128.81454 0 326100 -128.81537 -128.81537 1.1787228 1.3886309 0.8210498 1.3264878 -128.81537 0 326200 -128.81539 -128.81539 0.46189106 0.94197631 -0.22784081 0.67153767 -128.81539 0 326300 -128.81539 -128.81539 -0.0073310516 0.034620008 0.019679355 -0.076292518 -128.81539 0 326400 -128.81539 -128.81539 0.010131356 0.013031126 -0.000779455 0.018142396 -128.81539 0 326500 -128.81539 -128.81539 -0.00030779057 0.00053824237 0.00088066583 -0.0023422799 -128.81539 0 326555 -128.81539 -128.81539 8.8423469e-05 0.00010331135 0.00017052086 -8.5618023e-06 -128.81539 0 Loop time of 1.02327 on 1 procs for 520 steps with 116 atoms 93.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.814543355 -128.815392307 -128.815392307 Force two-norm initial, final = 0.393638 5.87281e-07 Force max component initial, final = 0.37533 4.77593e-07 Final line search alpha, max atom move = 1 4.77593e-07 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78657 | 0.78657 | 0.78657 | 0.0 | 76.87 Neigh | 0.093128 | 0.093128 | 0.093128 | 0.0 | 9.10 Comm | 0.037362 | 0.037362 | 0.037362 | 0.0 | 3.65 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.01 Modify | 0.000705 | 0.000705 | 0.000705 | 0.0 | 0.07 Other | | 0.1054 | | | 10.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48470 ave 48470 max 48470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48470 Ave neighs/atom = 417.845 Neighbor list builds = 84 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 326555 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 326555 -128.85025 -128.85025 -62.654322 29.98329 -29.197036 -188.74922 -128.85025 0 326600 -128.85179 -128.85179 1.6013264 26.418551 -20.6332 -0.98137214 -128.85179 0 326700 -128.85188 -128.85188 -8.6820058 -13.433151 -1.9994133 -10.613453 -128.85188 0 326800 -128.85189 -128.85189 -0.25577496 -0.0039608098 -0.12486611 -0.63849797 -128.85189 0 326900 -128.85189 -128.85189 -0.37988395 -0.40413622 -0.4095396 -0.32597602 -128.85189 0 327000 -128.85189 -128.85189 0.039173289 -0.02453865 0.021402371 0.12065615 -128.85189 0 327100 -128.85189 -128.85189 0.0054721028 0.0086698603 -0.0066225662 0.014369014 -128.85189 0 327200 -128.85189 -128.85189 0.011872794 0.0026985461 0.0044844613 0.028435376 -128.85189 0 327300 -128.85189 -128.85189 1.7234527e-05 4.6078052e-05 -0.0001589159 0.00016454142 -128.85189 0 327400 -128.85189 -128.85189 -4.5890668e-06 -8.1071753e-06 -6.9845518e-06 1.3245266e-06 -128.85189 0 327441 -128.85189 -128.85189 -9.1363025e-09 9.5094294e-10 -5.7019181e-08 2.865933e-08 -128.85189 0 Loop time of 1.99232 on 1 procs for 886 steps with 116 atoms 77.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.850247463 -128.851888199 -128.851888199 Force two-norm initial, final = 0.552877 2.86547e-10 Force max component initial, final = 0.528638 1.59665e-10 Final line search alpha, max atom move = 1 1.59665e-10 Iterations, force evaluations = 886 1772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5614 | 1.5614 | 1.5614 | 0.0 | 78.37 Neigh | 0.1362 | 0.1362 | 0.1362 | 0.0 | 6.84 Comm | 0.071871 | 0.071871 | 0.071871 | 0.0 | 3.61 Output | 0.016395 | 0.016395 | 0.016395 | 0.0 | 0.82 Modify | 0.0010707 | 0.0010707 | 0.0010707 | 0.0 | 0.05 Other | | 0.2054 | | | 10.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48486 ave 48486 max 48486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48486 Ave neighs/atom = 417.983 Neighbor list builds = 114 Dangerous builds = 81 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 327441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 327441 -128.89539 -128.89539 -80.384445 35.956867 -41.078247 -236.03196 -128.89539 0 327500 -128.89784 -128.89784 4.9400832 3.9706605 15.604623 -4.7550342 -128.89784 0 327600 -128.89797 -128.89797 -0.45905651 -0.94414809 -0.62919561 0.19617417 -128.89797 0 327700 -128.89797 -128.89797 0.45857774 0.10328882 1.1526912 0.11975324 -128.89797 0 327800 -128.89797 -128.89797 0.059044976 0.15356411 0.042319372 -0.018748555 -128.89797 0 327900 -128.89797 -128.89797 -0.11571459 -0.094144451 -0.10641642 -0.14658289 -128.89797 0 328000 -128.89797 -128.89797 -0.0012802421 0.053812721 -0.028937414 -0.028716033 -128.89797 0 328100 -128.89797 -128.89797 1.5823464e-05 1.8813467e-05 1.6765605e-05 1.1891321e-05 -128.89797 0 328200 -128.89797 -128.89797 -1.942999e-07 3.7256261e-06 1.8341578e-06 -6.1426835e-06 -128.89797 0 328300 -128.89797 -128.89797 1.2398776e-09 4.0521789e-09 -2.6969885e-09 2.3644424e-09 -128.89797 0 328333 -128.89797 -128.89797 -9.6354467e-11 2.8059801e-10 7.5796244e-11 -6.4545765e-10 -128.89797 0 Loop time of 1.45182 on 1 procs for 892 steps with 116 atoms 92.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.89538563 -128.897974666 -128.897974666 Force two-norm initial, final = 0.692514 3.58268e-12 Force max component initial, final = 0.66092 1.80741e-12 Final line search alpha, max atom move = 1 1.80741e-12 Iterations, force evaluations = 892 1784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1046 | 1.1046 | 1.1046 | 0.0 | 76.09 Neigh | 0.13646 | 0.13646 | 0.13646 | 0.0 | 9.40 Comm | 0.070662 | 0.070662 | 0.070662 | 0.0 | 4.87 Output | 0.00020719 | 0.00020719 | 0.00020719 | 0.0 | 0.01 Modify | 0.00097704 | 0.00097704 | 0.00097704 | 0.0 | 0.07 Other | | 0.1389 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48486 ave 48486 max 48486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48486 Ave neighs/atom = 417.983 Neighbor list builds = 148 Dangerous builds = 114 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 328333 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 328333 -128.94855 -128.94855 -92.23595 44.035431 -49.592556 -271.15072 -128.94855 0 328400 -128.95187 -128.95187 5.6314547 6.9065429 2.9244051 7.0634163 -128.95187 0 328500 -128.95204 -128.95204 1.3306174 1.3032021 1.8839159 0.80473428 -128.95204 0 328600 -128.95205 -128.95205 -0.82940078 -1.09166 -0.39771343 -0.99882889 -128.95205 0 328700 -128.95205 -128.95205 -0.077574463 -0.053331372 -0.067413243 -0.11197877 -128.95205 0 328800 -128.95205 -128.95205 0.00056136753 0.00092442894 0.00021522964 0.00054444401 -128.95205 0 328863 -128.95205 -128.95205 -0.00015439301 -0.0013715925 0.001115248 -0.00020683445 -128.95205 0 Loop time of 0.880362 on 1 procs for 530 steps with 116 atoms 97.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.94855452 -128.952047048 -128.952047048 Force two-norm initial, final = 0.797881 4.99647e-06 Force max component initial, final = 0.759046 3.83801e-06 Final line search alpha, max atom move = 1 3.83801e-06 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6117 | 0.6117 | 0.6117 | 0.0 | 69.48 Neigh | 0.15461 | 0.15461 | 0.15461 | 0.0 | 17.56 Comm | 0.03599 | 0.03599 | 0.03599 | 0.0 | 4.09 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.02 Modify | 0.00056934 | 0.00056934 | 0.00056934 | 0.0 | 0.06 Other | | 0.07735 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48502 ave 48502 max 48502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48502 Ave neighs/atom = 418.121 Neighbor list builds = 164 Dangerous builds = 115 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 328863 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 328863 -129.00695 -129.00695 -101.24904 49.401094 -57.755369 -295.39284 -129.00695 0 328900 -129.01079 -129.01079 3.8195554 10.01438 -2.1731361 3.617422 -129.01079 0 329000 -129.01105 -129.01105 -2.3801181 -9.7988818 5.8268417 -3.1683142 -129.01105 0 329100 -129.01107 -129.01107 -0.076694512 0.061278824 -0.35061921 0.059256848 -129.01107 0 329200 -129.01107 -129.01107 0.4415523 0.66939784 -0.1687485 0.82400754 -129.01107 0 329300 -129.01107 -129.01107 -0.0015585453 0.0009012108 0.0016311986 -0.0072080454 -129.01107 0 329400 -129.01107 -129.01107 -0.00096217379 -0.00093977933 -0.0022698549 0.00032311288 -129.01107 0 329500 -129.01107 -129.01107 0.00014445826 0.00012852872 0.00024604353 5.8802543e-05 -129.01107 0 329600 -129.01107 -129.01107 1.0551758e-07 -8.7907277e-06 8.5798511e-06 5.2742935e-07 -129.01107 0 329700 -129.01107 -129.01107 -5.2266722e-09 -4.6146232e-09 -7.0671804e-09 -3.9982129e-09 -129.01107 0 329733 -129.01107 -129.01107 -8.3557149e-10 -1.7465476e-09 -4.5926509e-10 -3.009018e-10 -129.01107 0 Loop time of 1.66927 on 1 procs for 870 steps with 116 atoms 80.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.00695334 -129.011074756 -129.011074756 Force two-norm initial, final = 0.871175 7.79045e-12 Force max component initial, final = 0.826647 4.88539e-12 Final line search alpha, max atom move = 1 4.88539e-12 Iterations, force evaluations = 870 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3022 | 1.3022 | 1.3022 | 0.0 | 78.01 Neigh | 0.16682 | 0.16682 | 0.16682 | 0.0 | 9.99 Comm | 0.061468 | 0.061468 | 0.061468 | 0.0 | 3.68 Output | 0.00024128 | 0.00024128 | 0.00024128 | 0.0 | 0.01 Modify | 0.00094843 | 0.00094843 | 0.00094843 | 0.0 | 0.06 Other | | 0.1376 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48494 ave 48494 max 48494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48494 Ave neighs/atom = 418.052 Neighbor list builds = 170 Dangerous builds = 126 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 329733 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 329733 -129.06546 -129.06546 -98.00182 56.286015 -65.186728 -285.10475 -129.06546 0 329800 -129.06927 -129.06927 1.9612673 2.7694318 1.3529965 1.7613736 -129.06927 0 329900 -129.06943 -129.06943 0.27189524 0.54543349 0.11140155 0.15885069 -129.06943 0 330000 -129.06943 -129.06943 0.6225453 0.29761762 0.56697003 1.0030482 -129.06943 0 330100 -129.06943 -129.06943 0.064012039 0.094560849 -0.1456325 0.24310777 -129.06943 0 330200 -129.06943 -129.06943 -0.020849161 -0.034364219 -0.01239566 -0.015787605 -129.06943 0 330300 -129.06943 -129.06943 -0.00098639091 -0.00070064719 -0.000941747 -0.0013167785 -129.06943 0 330380 -129.06943 -129.06943 -8.5029906e-05 -0.00012065183 -4.050938e-05 -9.3928509e-05 -129.06943 0 Loop time of 2.07969 on 1 procs for 647 steps with 116 atoms 49.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.065456955 -129.069429504 -129.069429504 Force two-norm initial, final = 0.850712 5.01919e-07 Force max component initial, final = 0.797585 3.37363e-07 Final line search alpha, max atom move = 1 3.37363e-07 Iterations, force evaluations = 647 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4456 | 1.4456 | 1.4456 | 0.0 | 69.51 Neigh | 0.27892 | 0.27892 | 0.27892 | 0.0 | 13.41 Comm | 0.081556 | 0.081556 | 0.081556 | 0.0 | 3.92 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.01 Modify | 0.0007205 | 0.0007205 | 0.0007205 | 0.0 | 0.03 Other | | 0.2728 | | | 13.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48539 ave 48539 max 48539 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48539 Ave neighs/atom = 418.44 Neighbor list builds = 126 Dangerous builds = 90 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 330380 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 330380 -129.11563 -129.11563 -83.063727 59.070225 -66.247715 -242.01369 -129.11563 0 330400 -129.11808 -129.11808 4.1737903 6.6929918 5.3403903 0.48798863 -129.11808 0 330500 -129.11846 -129.11846 -4.4045236 -9.3978437 -6.942021 3.1262941 -129.11846 0 330600 -129.11847 -129.11847 -0.13137527 -0.1004049 -0.29436752 0.00064660355 -129.11847 0 330700 -129.11847 -129.11847 0.0034333994 -0.040927055 0.092831837 -0.041604584 -129.11847 0 330800 -129.11847 -129.11847 -0.033993406 -0.036988395 -0.015121544 -0.04987028 -129.11847 0 330900 -129.11847 -129.11847 0.0051137193 -0.00245246 0.010244808 0.0075488095 -129.11847 0 331000 -129.11847 -129.11847 -6.2380298e-05 -0.00056974378 0.00018322669 0.0001993762 -129.11847 0 331100 -129.11847 -129.11847 -2.6858496e-06 0.00035487139 -0.00033670889 -2.6220048e-05 -129.11847 0 331200 -129.11847 -129.11847 1.436674e-07 2.35367e-08 1.808397e-07 2.2662579e-07 -129.11847 0 331259 -129.11847 -129.11847 -1.186789e-09 -1.7524913e-09 -5.5324942e-10 -1.2546264e-09 -129.11847 0 Loop time of 2.18304 on 1 procs for 879 steps with 116 atoms 63.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.115625984 -129.118469219 -129.118469219 Force two-norm initial, final = 0.735512 9.48354e-12 Force max component initial, final = 0.67682 4.89887e-12 Final line search alpha, max atom move = 1 4.89887e-12 Iterations, force evaluations = 879 1758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7076 | 1.7076 | 1.7076 | 0.0 | 78.22 Neigh | 0.20374 | 0.20374 | 0.20374 | 0.0 | 9.33 Comm | 0.079241 | 0.079241 | 0.079241 | 0.0 | 3.63 Output | 0.00025654 | 0.00025654 | 0.00025654 | 0.0 | 0.01 Modify | 0.0010338 | 0.0010338 | 0.0010338 | 0.0 | 0.05 Other | | 0.1912 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48571 ave 48571 max 48571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48571 Ave neighs/atom = 418.716 Neighbor list builds = 109 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 331259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 331259 -129.1461 -129.1461 -47.623214 62.36955 -62.831137 -142.40805 -129.1461 0 331300 -129.14702 -129.14702 -18.684207 -35.52281 -17.102172 -3.4276392 -129.14702 0 331400 -129.14711 -129.14711 0.17661549 -5.4248905 4.3420613 1.6126757 -129.14711 0 331500 -129.14711 -129.14711 0.24857922 0.69060881 0.15980181 -0.10467296 -129.14711 0 331600 -129.14711 -129.14711 -0.13077394 -0.10041157 -0.31721331 0.025303071 -129.14711 0 331700 -129.14711 -129.14711 0.0021938946 0.019363242 -0.016266109 0.0034845513 -129.14711 0 331800 -129.14711 -129.14711 0.028270682 0.067109466 0.078697885 -0.060995304 -129.14711 0 331900 -129.14711 -129.14711 -0.0076359225 -0.003424549 -0.0057809711 -0.013702247 -129.14711 0 332000 -129.14711 -129.14711 -0.0011028836 -0.0012200096 -0.0010476141 -0.0010410273 -129.14711 0 332100 -129.14711 -129.14711 -2.0449812e-06 1.5245137e-05 1.6635789e-05 -3.8015869e-05 -129.14711 0 332200 -129.14711 -129.14711 -8.251766e-08 -1.122878e-06 -1.4987938e-06 2.3741189e-06 -129.14711 0 332300 -129.14711 -129.14711 -8.909944e-09 -2.3569867e-07 1.0441467e-07 1.0455417e-07 -129.14711 0 332378 -129.14711 -129.14711 7.6776672e-09 8.3886704e-09 1.2197506e-08 2.4468248e-09 -129.14711 0 Loop time of 2.02627 on 1 procs for 1119 steps with 116 atoms 89.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.146095227 -129.147109537 -129.147109537 Force two-norm initial, final = 0.476974 5.00319e-11 Force max component initial, final = 0.398157 3.41023e-11 Final line search alpha, max atom move = 1 3.41023e-11 Iterations, force evaluations = 1119 2238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6109 | 1.6109 | 1.6109 | 0.0 | 79.50 Neigh | 0.10676 | 0.10676 | 0.10676 | 0.0 | 5.27 Comm | 0.09895 | 0.09895 | 0.09895 | 0.0 | 4.88 Output | 0.00032234 | 0.00032234 | 0.00032234 | 0.0 | 0.02 Modify | 0.0013418 | 0.0013418 | 0.0013418 | 0.0 | 0.07 Other | | 0.208 | | | 10.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48603 ave 48603 max 48603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48603 Ave neighs/atom = 418.991 Neighbor list builds = 102 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 332378 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 332378 -129.14527 -129.14527 4.3142806 59.880534 -52.815375 5.8776823 -129.14527 0 332400 -129.14529 -129.14529 0.034861632 -0.0070592385 0.11053131 0.0011128246 -129.14529 0 332500 -129.14529 -129.14529 0.0066167585 0.0552378 0.012659004 -0.048046529 -129.14529 0 332600 -129.14529 -129.14529 0.0060564085 -0.022036727 0.0042549198 0.035951032 -129.14529 0 332700 -129.14529 -129.14529 -0.00070029141 0.0084029821 0.026078152 -0.036582008 -129.14529 0 332800 -129.14529 -129.14529 1.5059474e-05 0.00027804343 -0.00024902934 1.6164332e-05 -129.14529 0 332900 -129.14529 -129.14529 3.1085828e-06 2.7264416e-06 4.5205746e-06 2.0787321e-06 -129.14529 0 333000 -129.14529 -129.14529 -2.6541705e-08 -8.5214711e-08 5.5796364e-08 -5.0206768e-08 -129.14529 0 333015 -129.14529 -129.14529 -7.7488104e-09 1.4542839e-08 2.6166332e-08 -6.3955602e-08 -129.14529 0 Loop time of 1.04714 on 1 procs for 637 steps with 116 atoms 88.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.145265952 -129.145285715 -129.145285715 Force two-norm initial, final = 0.223836 1.99628e-10 Force max component initial, final = 0.167395 1.78788e-10 Final line search alpha, max atom move = 1 1.78788e-10 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86154 | 0.86154 | 0.86154 | 0.0 | 82.28 Neigh | 0.0049119 | 0.0049119 | 0.0049119 | 0.0 | 0.47 Comm | 0.048949 | 0.048949 | 0.048949 | 0.0 | 4.67 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.02 Modify | 0.00074267 | 0.00074267 | 0.00074267 | 0.0 | 0.07 Other | | 0.1308 | | | 12.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48611 ave 48611 max 48611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48611 Ave neighs/atom = 419.06 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 333015 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 333015 -129.10791 -129.10791 66.746647 52.27804 -37.947614 185.90952 -129.10791 0 333100 -129.1094 -129.1094 -2.1902357 -3.3138503 -4.8877269 1.6308702 -129.1094 0 333200 -129.10944 -129.10944 -0.48659619 -0.21672974 -0.72142908 -0.52162974 -129.10944 0 333300 -129.10944 -129.10944 0.015192537 0.12136206 0.0088058312 -0.084590276 -129.10944 0 333400 -129.10944 -129.10944 -0.0052747284 -0.0020710579 -0.0071592022 -0.0065939252 -129.10944 0 333500 -129.10944 -129.10944 0.00020498986 -4.1381264e-05 0.00059124273 6.51081e-05 -129.10944 0 333600 -129.10944 -129.10944 -8.7748508e-08 4.0671245e-08 -2.7954312e-07 -2.4373652e-08 -129.10944 0 333602 -129.10944 -129.10944 -1.8937742e-06 -6.0297061e-06 1.8536234e-06 -1.50524e-06 -129.10944 0 Loop time of 1.18126 on 1 procs for 587 steps with 116 atoms 82.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.107914256 -129.109437227 -129.109437227 Force two-norm initial, final = 0.561951 1.82564e-08 Force max component initial, final = 0.519712 1.68588e-08 Final line search alpha, max atom move = 1 1.68588e-08 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92167 | 0.92167 | 0.92167 | 0.0 | 78.02 Neigh | 0.11227 | 0.11227 | 0.11227 | 0.0 | 9.50 Comm | 0.038565 | 0.038565 | 0.038565 | 0.0 | 3.26 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.01 Modify | 0.00067759 | 0.00067759 | 0.00067759 | 0.0 | 0.06 Other | | 0.1079 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48611 ave 48611 max 48611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48611 Ave neighs/atom = 419.06 Neighbor list builds = 108 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 333602 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 333602 -129.03983 -129.03983 122.56886 35.848467 -19.905887 351.764 -129.03983 0 333700 -129.04497 -129.04497 -1.5149499 -1.5713781 -0.58440331 -2.3890683 -129.04497 0 333800 -129.04501 -129.04501 0.18628316 0.19412902 0.18279143 0.18192905 -129.04501 0 333900 -129.04501 -129.04501 0.015412191 0.099457633 -0.086193104 0.032972044 -129.04501 0 334000 -129.04501 -129.04501 -0.0046643303 0.0063332067 -0.016722237 -0.0036039603 -129.04501 0 334100 -129.04501 -129.04501 0.0014038409 0.002809997 0.0027086916 -0.001307166 -129.04501 0 334200 -129.04501 -129.04501 -1.0751905e-05 0.0001192478 6.4045429e-05 -0.00021554895 -129.04501 0 334300 -129.04501 -129.04501 -2.8812643e-06 -6.6999126e-06 1.6712412e-06 -3.6151213e-06 -129.04501 0 334400 -129.04501 -129.04501 -1.2780668e-08 -9.5356423e-09 -1.4413687e-08 -1.4392674e-08 -129.04501 0 334500 -129.04501 -129.04501 1.9481824e-09 8.2441682e-09 7.1730476e-09 -9.5726686e-09 -129.04501 0 334509 -129.04501 -129.04501 -1.617894e-11 2.486981e-09 -5.8872722e-09 3.3517544e-09 -129.04501 0 Loop time of 1.68087 on 1 procs for 907 steps with 116 atoms 79.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.03982652 -129.045008249 -129.045008249 Force two-norm initial, final = 1.01358 3.09171e-11 Force max component initial, final = 0.983546 1.6467e-11 Final line search alpha, max atom move = 1 1.6467e-11 Iterations, force evaluations = 907 1814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2883 | 1.2883 | 1.2883 | 0.0 | 76.65 Neigh | 0.14829 | 0.14829 | 0.14829 | 0.0 | 8.82 Comm | 0.058238 | 0.058238 | 0.058238 | 0.0 | 3.46 Output | 0.00022674 | 0.00022674 | 0.00022674 | 0.0 | 0.01 Modify | 0.00094676 | 0.00094676 | 0.00094676 | 0.0 | 0.06 Other | | 0.1849 | | | 11.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48587 ave 48587 max 48587 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48587 Ave neighs/atom = 418.853 Neighbor list builds = 102 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 334509 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 334509 -128.95429 -128.95429 161.96022 18.321823 -4.95066 472.5095 -128.95429 0 334600 -128.96289 -128.96289 1.6879044 -2.9818582 5.8815407 2.1640306 -128.96289 0 334700 -128.96308 -128.96308 -0.7413434 1.1436513 -3.0398465 -0.32783498 -128.96308 0 334800 -128.96309 -128.96309 -1.3276395 -1.8453788 -1.5585598 -0.57897976 -128.96309 0 334900 -128.96309 -128.96309 0.052868376 0.021951288 0.071130968 0.065522871 -128.96309 0 335000 -128.96309 -128.96309 0.0018443435 -0.022479463 0.086197494 -0.058185 -128.96309 0 335100 -128.96309 -128.96309 -0.076480902 -0.10293829 -0.04974843 -0.076755983 -128.96309 0 335200 -128.96309 -128.96309 0.078669335 -0.01030351 0.14459004 0.10172147 -128.96309 0 335300 -128.96309 -128.96309 0.00054067777 -0.0012482575 -0.00017074772 0.0030410385 -128.96309 0 335400 -128.96309 -128.96309 0.00053939593 0.0004498881 0.00057832016 0.00058997952 -128.96309 0 335500 -128.96309 -128.96309 5.7025798e-07 9.3620857e-07 7.9676878e-07 -2.2203413e-08 -128.96309 0 335600 -128.96309 -128.96309 -2.5664093e-07 -3.7157953e-07 -3.6945995e-07 -2.8883306e-08 -128.96309 0 335657 -128.96309 -128.96309 1.1572326e-08 -6.8360443e-08 9.5136892e-08 7.9405285e-09 -128.96309 0 Loop time of 1.93127 on 1 procs for 1148 steps with 116 atoms 86.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.954289456 -128.963087743 -128.963087743 Force two-norm initial, final = 1.35317 3.3442e-10 Force max component initial, final = 1.32161 2.66214e-10 Final line search alpha, max atom move = 1 2.66214e-10 Iterations, force evaluations = 1148 2296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5207 | 1.5207 | 1.5207 | 0.0 | 78.74 Neigh | 0.14211 | 0.14211 | 0.14211 | 0.0 | 7.36 Comm | 0.062628 | 0.062628 | 0.062628 | 0.0 | 3.24 Output | 0.00025105 | 0.00025105 | 0.00025105 | 0.0 | 0.01 Modify | 0.0012374 | 0.0012374 | 0.0012374 | 0.0 | 0.06 Other | | 0.2043 | | | 10.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48483 ave 48483 max 48483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48483 Ave neighs/atom = 417.957 Neighbor list builds = 140 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 335657 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 335657 -128.86439 -128.86439 175.82198 -1.7290061 5.9418822 523.25306 -128.86439 0 335700 -128.87441 -128.87441 3.4794998 3.520711 3.0355003 3.882288 -128.87441 0 335800 -128.87492 -128.87492 -0.26199494 3.4214734 -2.9380244 -1.2694338 -128.87492 0 335900 -128.87493 -128.87493 0.27203795 0.25857424 0.21425263 0.34328698 -128.87493 0 336000 -128.87493 -128.87493 0.27416609 0.24750405 0.044919538 0.53007468 -128.87493 0 336100 -128.87493 -128.87493 0.03143676 0.059857576 0.03455442 -0.00010171612 -128.87493 0 336200 -128.87493 -128.87493 -0.00072747558 -0.099691823 0.029390381 0.068119015 -128.87493 0 336300 -128.87493 -128.87493 0.020374475 -0.016515703 -0.061157603 0.13879673 -128.87493 0 336400 -128.87493 -128.87493 0.0034682527 0.0036328206 0.00027840719 0.0064935304 -128.87493 0 336500 -128.87493 -128.87493 -0.00024810857 -0.00092079828 -8.9533083e-05 0.00026600566 -128.87493 0 336600 -128.87493 -128.87493 -0.0010923029 -0.00072882022 -0.001351436 -0.0011966526 -128.87493 0 336661 -128.87493 -128.87493 0.00012550522 0.00064021878 1.0116635e-05 -0.00027381976 -128.87493 0 Loop time of 1.9176 on 1 procs for 1004 steps with 116 atoms 78.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.864394862 -128.874927711 -128.874927711 Force two-norm initial, final = 1.49775 3.29538e-06 Force max component initial, final = 1.46421 1.79266e-06 Final line search alpha, max atom move = 1 1.79266e-06 Iterations, force evaluations = 1004 2008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5465 | 1.5465 | 1.5465 | 0.0 | 80.65 Neigh | 0.14661 | 0.14661 | 0.14661 | 0.0 | 7.65 Comm | 0.056959 | 0.056959 | 0.056959 | 0.0 | 2.97 Output | 0.00023866 | 0.00023866 | 0.00023866 | 0.0 | 0.01 Modify | 0.0010419 | 0.0010419 | 0.0010419 | 0.0 | 0.05 Other | | 0.1663 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48451 ave 48451 max 48451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48451 Ave neighs/atom = 417.681 Neighbor list builds = 131 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 336661 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 336661 -128.77825 -128.77825 174.91365 -13.527764 11.182323 527.08639 -128.77825 0 336700 -128.78804 -128.78804 -20.083369 -43.134623 -61.28898 44.173497 -128.78804 0 336800 -128.78869 -128.78869 -0.16747724 0.97736883 -0.17794216 -1.3018584 -128.78869 0 336900 -128.78871 -128.78871 0.036935067 0.036639661 0.052723117 0.021442421 -128.78871 0 337000 -128.78871 -128.78871 0.14138243 0.38036817 0.83342173 -0.7896426 -128.78871 0 337100 -128.78871 -128.78871 0.051192394 0.16452428 0.030688817 -0.041635914 -128.78871 0 337200 -128.78871 -128.78871 0.0030119849 -0.00042774746 -0.0042643948 0.013728097 -128.78871 0 337300 -128.78871 -128.78871 0.011973902 0.012427205 0.015536651 0.0079578484 -128.78871 0 337400 -128.78871 -128.78871 -0.00010257944 -0.00013742191 -0.001216898 0.0010465816 -128.78871 0 337500 -128.78871 -128.78871 -1.6152324e-05 -0.00016395831 -6.3818429e-05 0.00017931977 -128.78871 0 337600 -128.78871 -128.78871 9.8808895e-08 2.5857435e-06 -9.1677381e-07 -1.372543e-06 -128.78871 0 337700 -128.78871 -128.78871 3.5259717e-09 1.5782813e-09 4.8462097e-09 4.1534241e-09 -128.78871 0 337800 -128.78871 -128.78871 -1.8039655e-09 -4.2590351e-09 -3.9948718e-09 2.8420103e-09 -128.78871 0 337840 -128.78871 -128.78871 -1.6806974e-10 4.1841093e-10 -1.821265e-09 8.9864486e-10 -128.78871 0 Loop time of 1.97009 on 1 procs for 1179 steps with 116 atoms 86.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.778246385 -128.788712557 -128.788712557 Force two-norm initial, final = 1.50919 7.01552e-12 Force max component initial, final = 1.47569 5.10142e-12 Final line search alpha, max atom move = 1 5.10142e-12 Iterations, force evaluations = 1179 2358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5836 | 1.5836 | 1.5836 | 0.0 | 80.38 Neigh | 0.12428 | 0.12428 | 0.12428 | 0.0 | 6.31 Comm | 0.063571 | 0.063571 | 0.063571 | 0.0 | 3.23 Output | 0.00024462 | 0.00024462 | 0.00024462 | 0.0 | 0.01 Modify | 0.001245 | 0.001245 | 0.001245 | 0.0 | 0.06 Other | | 0.1971 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48395 ave 48395 max 48395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48395 Ave neighs/atom = 417.198 Neighbor list builds = 136 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 337840 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 337840 -128.70013 -128.70013 162.1825 -22.341478 13.235433 495.65355 -128.70013 0 337900 -128.70894 -128.70894 1.6257985 8.1008749 -7.5605981 4.3371188 -128.70894 0 338000 -128.70928 -128.70928 -0.70807619 -0.90858462 -0.53096424 -0.68467971 -128.70928 0 338100 -128.70929 -128.70929 0.69010089 0.0073400044 1.3531993 0.70976341 -128.70929 0 338200 -128.70929 -128.70929 0.82068464 1.7469132 0.19561179 0.51952895 -128.70929 0 338300 -128.70929 -128.70929 0.070173181 0.083564982 0.17157589 -0.044621325 -128.70929 0 338400 -128.70929 -128.70929 0.077195656 0.12178404 -0.0043791669 0.1141821 -128.70929 0 338500 -128.70929 -128.70929 0.030052746 0.039294439 0.026602601 0.024261198 -128.70929 0 338600 -128.70929 -128.70929 -0.0040352286 -0.0048615869 -0.009142482 0.001898383 -128.70929 0 338700 -128.70929 -128.70929 0.00054775916 0.0011742793 0.00069247358 -0.00022347537 -128.70929 0 338800 -128.70929 -128.70929 2.6308945e-05 -0.00072978947 -2.1801245e-05 0.00083051755 -128.70929 0 338827 -128.70929 -128.70929 0.00035279047 0.00040492495 0.00041769025 0.00023575621 -128.70929 0 Loop time of 1.48455 on 1 procs for 987 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.700128664 -128.709286809 -128.709286809 Force two-norm initial, final = 1.42017 2.56932e-06 Force max component initial, final = 1.38843 1.17057e-06 Final line search alpha, max atom move = 1 1.17057e-06 Iterations, force evaluations = 987 1974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1303 | 1.1303 | 1.1303 | 0.0 | 76.14 Neigh | 0.15509 | 0.15509 | 0.15509 | 0.0 | 10.45 Comm | 0.056877 | 0.056877 | 0.056877 | 0.0 | 3.83 Output | 0.00026345 | 0.00026345 | 0.00026345 | 0.0 | 0.02 Modify | 0.00098896 | 0.00098896 | 0.00098896 | 0.0 | 0.07 Other | | 0.141 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48359 ave 48359 max 48359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48359 Ave neighs/atom = 416.888 Neighbor list builds = 166 Dangerous builds = 108 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 338827 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 338827 -128.63195 -128.63195 144.94616 -26.060424 13.970818 446.92808 -128.63195 0 338900 -128.63915 -128.63915 14.203278 6.9322539 28.132801 7.5447786 -128.63915 0 339000 -128.63931 -128.63931 -1.2503927 -0.022928838 1.8877163 -5.6159656 -128.63931 0 339100 -128.63932 -128.63932 -2.5616156 -1.8760476 -3.3346649 -2.4741344 -128.63932 0 339200 -128.63932 -128.63932 -0.024892533 0.041713776 0.022675836 -0.13906721 -128.63932 0 339300 -128.63932 -128.63932 0.076240537 -0.074328124 0.14027119 0.16277854 -128.63932 0 339400 -128.63932 -128.63932 0.027965833 0.024588453 0.055932699 0.0033763489 -128.63932 0 339500 -128.63932 -128.63932 0.039789467 0.012504529 0.04383041 0.063033462 -128.63932 0 339600 -128.63932 -128.63932 -0.00058730322 -0.0011319888 -0.00036585965 -0.00026406127 -128.63932 0 339700 -128.63932 -128.63932 9.5882122e-06 1.1680931e-05 5.7394647e-06 1.1344241e-05 -128.63932 0 339800 -128.63932 -128.63932 -1.8722076e-06 -2.6498323e-06 -1.4692394e-06 -1.4975512e-06 -128.63932 0 339900 -128.63932 -128.63932 1.0347391e-07 1.6199863e-07 6.3444029e-08 8.4979054e-08 -128.63932 0 339948 -128.63932 -128.63932 1.1016864e-08 1.1832851e-08 -2.3721545e-08 4.4939285e-08 -128.63932 0 Loop time of 2.48732 on 1 procs for 1121 steps with 116 atoms 67.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.631953512 -128.639324638 -128.639324638 Force two-norm initial, final = 1.28121 1.51603e-10 Force max component initial, final = 1.25258 1.25947e-10 Final line search alpha, max atom move = 1 1.25947e-10 Iterations, force evaluations = 1121 2242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9399 | 1.9399 | 1.9399 | 0.0 | 77.99 Neigh | 0.22041 | 0.22041 | 0.22041 | 0.0 | 8.86 Comm | 0.095023 | 0.095023 | 0.095023 | 0.0 | 3.82 Output | 0.00023699 | 0.00023699 | 0.00023699 | 0.0 | 0.01 Modify | 0.0012534 | 0.0012534 | 0.0012534 | 0.0 | 0.05 Other | | 0.2305 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48343 ave 48343 max 48343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48343 Ave neighs/atom = 416.75 Neighbor list builds = 162 Dangerous builds = 104 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 339948 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 339948 -128.57428 -128.57428 120.75011 -30.045818 10.949653 381.34648 -128.57428 0 340000 -128.57948 -128.57948 0.43880328 -4.0954026 -0.11093726 5.5227497 -128.57948 0 340100 -128.57973 -128.57973 -0.53460555 6.5291959 0.21133186 -8.3443444 -128.57973 0 340200 -128.57974 -128.57974 0.28356033 0.63264574 0.1818717 0.036163559 -128.57974 0 340300 -128.57974 -128.57974 -0.17329593 0.19283165 -0.31132728 -0.40139214 -128.57974 0 340400 -128.57974 -128.57974 0.065887054 0.075736415 -0.0043762722 0.12630102 -128.57974 0 340500 -128.57974 -128.57974 -0.0071359977 0.011682474 -0.018599513 -0.014490954 -128.57974 0 340600 -128.57974 -128.57974 0.010275706 0.037196678 0.010935925 -0.017305484 -128.57974 0 340700 -128.57974 -128.57974 -5.9184297e-05 4.7604722e-05 -0.00016110143 -6.4056188e-05 -128.57974 0 340800 -128.57974 -128.57974 9.3848663e-06 1.3509094e-05 7.193492e-06 7.4520134e-06 -128.57974 0 340864 -128.57974 -128.57974 1.5932267e-06 1.7491981e-06 1.4768682e-06 1.5536138e-06 -128.57974 0 Loop time of 1.59169 on 1 procs for 916 steps with 116 atoms 85.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.574284727 -128.579738895 -128.579738895 Force two-norm initial, final = 1.09493 7.7663e-09 Force max component initial, final = 1.06929 4.90701e-09 Final line search alpha, max atom move = 1 4.90701e-09 Iterations, force evaluations = 916 1832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2357 | 1.2357 | 1.2357 | 0.0 | 77.64 Neigh | 0.13334 | 0.13334 | 0.13334 | 0.0 | 8.38 Comm | 0.064119 | 0.064119 | 0.064119 | 0.0 | 4.03 Output | 0.00021505 | 0.00021505 | 0.00021505 | 0.0 | 0.01 Modify | 0.00094867 | 0.00094867 | 0.00094867 | 0.0 | 0.06 Other | | 0.1573 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48311 ave 48311 max 48311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48311 Ave neighs/atom = 416.474 Neighbor list builds = 128 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 340864 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 340864 -128.52682 -128.52682 99.474109 -27.345907 10.044111 315.72412 -128.52682 0 340900 -128.53029 -128.53029 0.90058861 9.8695606 0.09853148 -7.2663262 -128.53029 0 341000 -128.53059 -128.53059 -0.047202755 -0.84077803 -0.47976881 1.1789386 -128.53059 0 341100 -128.53061 -128.53061 0.016880864 0.035488189 -0.011551252 0.026705653 -128.53061 0 341200 -128.53061 -128.53061 0.019001591 0.20866113 -0.10755914 -0.044097219 -128.53061 0 341300 -128.53061 -128.53061 -3.4199e-05 -0.00017705593 -0.00026403468 0.00033849362 -128.53061 0 341400 -128.53061 -128.53061 -8.6761958e-07 -4.9834433e-07 -3.5296062e-06 1.4250917e-06 -128.53061 0 341500 -128.53061 -128.53061 -1.3719097e-08 -1.2163973e-07 7.923608e-09 7.2558833e-08 -128.53061 0 341540 -128.53061 -128.53061 3.7552704e-10 4.7284846e-10 6.5924825e-10 -5.5155843e-12 -128.53061 0 Loop time of 1.51717 on 1 procs for 676 steps with 116 atoms 72.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.526824348 -128.530610534 -128.530610534 Force two-norm initial, final = 0.90725 4.73509e-12 Force max component initial, final = 0.885647 1.84985e-12 Final line search alpha, max atom move = 1 1.84985e-12 Iterations, force evaluations = 676 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1565 | 1.1565 | 1.1565 | 0.0 | 76.23 Neigh | 0.13592 | 0.13592 | 0.13592 | 0.0 | 8.96 Comm | 0.067161 | 0.067161 | 0.067161 | 0.0 | 4.43 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.01 Modify | 0.00076652 | 0.00076652 | 0.00076652 | 0.0 | 0.05 Other | | 0.1567 | | | 10.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48263 ave 48263 max 48263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48263 Ave neighs/atom = 416.06 Neighbor list builds = 120 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 341540 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 341540 -128.48934 -128.48934 79.629255 -21.991125 9.0716636 251.80723 -128.48934 0 341600 -128.49164 -128.49164 0.3129524 2.4658061 -0.88309043 -0.64385844 -128.49164 0 341700 -128.49175 -128.49175 -3.0116005 -1.2922743 -5.2494272 -2.4931001 -128.49175 0 341800 -128.49176 -128.49176 -0.48752722 -0.11434122 -0.61854435 -0.7296961 -128.49176 0 341900 -128.49176 -128.49176 -0.020765412 0.13745937 0.13190039 -0.33165599 -128.49176 0 342000 -128.49176 -128.49176 0.013676618 -0.023104462 0.089750286 -0.025615971 -128.49176 0 342100 -128.49176 -128.49176 -0.010716063 0.018398008 -0.050647937 0.00010174007 -128.49176 0 342200 -128.49176 -128.49176 0.0034269712 -0.007046885 0.017090256 0.00023754267 -128.49176 0 342300 -128.49176 -128.49176 -0.0039182021 -0.013260057 0.0037272742 -0.0022218235 -128.49176 0 342320 -128.49176 -128.49176 2.619998e-05 7.626851e-06 3.6329548e-05 3.4643541e-05 -128.49176 0 Loop time of 1.60526 on 1 procs for 780 steps with 116 atoms 76.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.489336321 -128.491756972 -128.491756972 Force two-norm initial, final = 0.723609 5.55264e-07 Force max component initial, final = 0.706597 1.25811e-07 Final line search alpha, max atom move = 1 1.25811e-07 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2596 | 1.2596 | 1.2596 | 0.0 | 78.47 Neigh | 0.13452 | 0.13452 | 0.13452 | 0.0 | 8.38 Comm | 0.058978 | 0.058978 | 0.058978 | 0.0 | 3.67 Output | 0.00019741 | 0.00019741 | 0.00019741 | 0.0 | 0.01 Modify | 0.00098038 | 0.00098038 | 0.00098038 | 0.0 | 0.06 Other | | 0.151 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48207 ave 48207 max 48207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48207 Ave neighs/atom = 415.578 Neighbor list builds = 94 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 342320 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 342320 -128.46151 -128.46151 58.225397 -18.015574 6.0493854 186.64238 -128.46151 0 342400 -128.46284 -128.46284 -3.7414906 -9.4334368 -1.3267983 -0.46423658 -128.46284 0 342500 -128.46286 -128.46286 -0.13333067 -0.66786129 0.6877029 -0.41983363 -128.46286 0 342600 -128.46286 -128.46286 0.0099034347 -0.016523589 0.011692843 0.034541049 -128.46286 0 342700 -128.46286 -128.46286 -0.029177128 -0.099443647 -0.014058914 0.025971177 -128.46286 0 342795 -128.46286 -128.46286 5.4397874e-05 0.00042683468 0.00065760278 -0.00092124384 -128.46286 0 Loop time of 0.789678 on 1 procs for 475 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.461505593 -128.462857226 -128.462857226 Force two-norm initial, final = 0.536769 1.42392e-05 Force max component initial, final = 0.523888 2.58585e-06 Final line search alpha, max atom move = 1 2.58585e-06 Iterations, force evaluations = 475 950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59546 | 0.59546 | 0.59546 | 0.0 | 75.41 Neigh | 0.082894 | 0.082894 | 0.082894 | 0.0 | 10.50 Comm | 0.030784 | 0.030784 | 0.030784 | 0.0 | 3.90 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.01 Modify | 0.00056505 | 0.00056505 | 0.00056505 | 0.0 | 0.07 Other | | 0.07987 | | | 10.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48167 ave 48167 max 48167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48167 Ave neighs/atom = 415.233 Neighbor list builds = 84 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 342795 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 342795 -128.44297 -128.44297 38.025853 -13.636254 3.6671928 124.04662 -128.44297 0 342800 -128.44328 -128.44328 -160.94372 -186.2064 -180.51079 -116.11396 -128.44328 0 342900 -128.44357 -128.44357 -2.6259619 -3.7847906 0.052701776 -4.1457968 -128.44357 0 343000 -128.44358 -128.44358 -0.07071158 -0.33387559 -0.068173082 0.18991393 -128.44358 0 343100 -128.44358 -128.44358 0.11513246 0.07281214 0.097835125 0.17475012 -128.44358 0 343200 -128.44358 -128.44358 0.00068781564 -0.00020758992 6.9909633e-05 0.0022011272 -128.44358 0 343300 -128.44358 -128.44358 0.00016290669 0.0015580348 0.00017394173 -0.0012432564 -128.44358 0 343400 -128.44358 -128.44358 4.3103149e-07 -1.6629421e-06 -1.0826981e-07 3.0643064e-06 -128.44358 0 343500 -128.44358 -128.44358 7.7140857e-09 2.8583373e-09 1.161899e-08 8.66493e-09 -128.44358 0 343529 -128.44358 -128.44358 -2.7364794e-08 3.5227442e-09 -2.1442161e-08 -6.4174963e-08 -128.44358 0 Loop time of 1.30261 on 1 procs for 734 steps with 116 atoms 85.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.442971663 -128.443576266 -128.443576266 Force two-norm initial, final = 0.357168 2.26167e-10 Force max component initial, final = 0.348262 1.80172e-10 Final line search alpha, max atom move = 1 1.80172e-10 Iterations, force evaluations = 734 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98762 | 0.98762 | 0.98762 | 0.0 | 75.82 Neigh | 0.058419 | 0.058419 | 0.058419 | 0.0 | 4.48 Comm | 0.081074 | 0.081074 | 0.081074 | 0.0 | 6.22 Output | 0.00019574 | 0.00019574 | 0.00019574 | 0.0 | 0.02 Modify | 0.0008285 | 0.0008285 | 0.0008285 | 0.0 | 0.06 Other | | 0.1745 | | | 13.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48167 ave 48167 max 48167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48167 Ave neighs/atom = 415.233 Neighbor list builds = 56 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 343529 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 343529 -128.43353 -128.43353 22.669236 -2.5650584 4.597665 65.975102 -128.43353 0 343600 -128.43369 -128.43369 -1.632896 -2.2516598 -3.6258963 0.97886822 -128.43369 0 343700 -128.43369 -128.43369 -0.11637012 -0.079494086 -0.17228357 -0.097332706 -128.43369 0 343800 -128.43369 -128.43369 -0.31001769 -0.42381727 -0.36642828 -0.13980753 -128.43369 0 343900 -128.43369 -128.43369 -0.27596181 -0.28805799 0.043063427 -0.58289088 -128.43369 0 344000 -128.43369 -128.43369 -0.098721569 -0.00028646878 -0.093616676 -0.20226156 -128.43369 0 344100 -128.43369 -128.43369 -0.015726205 -0.015700791 -0.030911791 -0.00056603431 -128.43369 0 344200 -128.43369 -128.43369 0.057755732 0.070191634 0.027303862 0.075771699 -128.43369 0 344300 -128.43369 -128.43369 -0.00034088966 -0.0023522359 -0.0038422478 0.0051718147 -128.43369 0 344400 -128.43369 -128.43369 -2.5406466e-05 -0.00013389994 0.0001000633 -4.2382761e-05 -128.43369 0 344500 -128.43369 -128.43369 -3.9100065e-07 -4.2991611e-07 -3.4790595e-07 -3.951799e-07 -128.43369 0 344515 -128.43369 -128.43369 1.5493647e-06 1.4769874e-06 1.8865144e-06 1.2845924e-06 -128.43369 0 Loop time of 1.82495 on 1 procs for 986 steps with 116 atoms 74.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.433526848 -128.433692853 -128.433692853 Force two-norm initial, final = 0.189137 7.66166e-09 Force max component initial, final = 0.185252 5.29757e-09 Final line search alpha, max atom move = 1 5.29757e-09 Iterations, force evaluations = 986 1972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4954 | 1.4954 | 1.4954 | 0.0 | 81.94 Neigh | 0.067977 | 0.067977 | 0.067977 | 0.0 | 3.72 Comm | 0.077652 | 0.077652 | 0.077652 | 0.0 | 4.25 Output | 0.00024462 | 0.00024462 | 0.00024462 | 0.0 | 0.01 Modify | 0.0010588 | 0.0010588 | 0.0010588 | 0.0 | 0.06 Other | | 0.1826 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48183 ave 48183 max 48183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48183 Ave neighs/atom = 415.371 Neighbor list builds = 56 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 344515 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 344515 -128.43313 -128.43313 0.074768207 -1.7770481 -0.20150865 2.2028614 -128.43313 0 344600 -128.43313 -128.43313 -0.0091218002 0.007998884 -0.025993611 -0.0093706739 -128.43313 0 344700 -128.43313 -128.43313 -0.0032178398 -0.0039861831 -0.0016669018 -0.0040004345 -128.43313 0 344800 -128.43313 -128.43313 -0.010194369 -0.020902803 -0.0051211121 -0.0045591927 -128.43313 0 344900 -128.43313 -128.43313 -0.00134186 -0.0021038459 -0.0021576241 0.00023588994 -128.43313 0 345000 -128.43313 -128.43313 -1.7507021e-06 -2.3122404e-06 -3.0630592e-06 1.2319312e-07 -128.43313 0 345100 -128.43313 -128.43313 -4.566848e-09 -4.6460045e-09 -1.5521527e-08 6.4669877e-09 -128.43313 0 345173 -128.43313 -128.43313 6.3493215e-09 -6.5073843e-10 2.3658371e-08 -3.9596676e-09 -128.43313 0 Loop time of 1.08158 on 1 procs for 658 steps with 116 atoms 82.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.433130561 -128.433131027 -128.433131027 Force two-norm initial, final = 0.0082334 7.09451e-11 Force max component initial, final = 0.00618596 6.64363e-11 Final line search alpha, max atom move = 1 6.64363e-11 Iterations, force evaluations = 658 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91363 | 0.91363 | 0.91363 | 0.0 | 84.47 Neigh | 0.0015941 | 0.0015941 | 0.0015941 | 0.0 | 0.15 Comm | 0.031923 | 0.031923 | 0.031923 | 0.0 | 2.95 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.01 Modify | 0.00068879 | 0.00068879 | 0.00068879 | 0.0 | 0.06 Other | | 0.1336 | | | 12.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48199 ave 48199 max 48199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48199 Ave neighs/atom = 415.509 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 345173 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 345173 -128.44171 -128.44171 -16.398069 5.8691427 -1.7775447 -53.285806 -128.44171 0 345200 -128.44181 -128.44181 -5.3393952 4.957302 -14.081816 -6.8936716 -128.44181 0 345300 -128.44183 -128.44183 -0.11258281 0.42415427 0.0035188817 -0.76542157 -128.44183 0 345400 -128.44183 -128.44183 -0.046375255 -0.089696302 -0.032105649 -0.017323814 -128.44183 0 345500 -128.44183 -128.44183 0.047915246 0.081510781 -0.020285966 0.082520923 -128.44183 0 345600 -128.44183 -128.44183 0.00052637994 -0.00094107835 0.0031010248 -0.00058080665 -128.44183 0 345700 -128.44183 -128.44183 0.00026388355 0.00088182422 -0.00061928819 0.00052911463 -128.44183 0 345800 -128.44183 -128.44183 0.00034290022 6.3896246e-05 0.00044202419 0.00052278023 -128.44183 0 345900 -128.44183 -128.44183 -4.9306471e-07 1.491713e-06 -1.3181982e-06 -1.6527089e-06 -128.44183 0 346000 -128.44183 -128.44183 -1.0480145e-08 1.3556326e-07 -1.3154433e-07 -3.545937e-08 -128.44183 0 346066 -128.44183 -128.44183 -1.8610522e-08 -4.1105016e-08 5.7164725e-10 -1.5298197e-08 -128.44183 0 Loop time of 1.89732 on 1 procs for 893 steps with 116 atoms 65.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.441708888 -128.441827243 -128.441827243 Force two-norm initial, final = 0.153482 1.23508e-10 Force max component initial, final = 0.149635 1.15421e-10 Final line search alpha, max atom move = 1 1.15421e-10 Iterations, force evaluations = 893 1786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6109 | 1.6109 | 1.6109 | 0.0 | 84.91 Neigh | 0.044956 | 0.044956 | 0.044956 | 0.0 | 2.37 Comm | 0.046181 | 0.046181 | 0.046181 | 0.0 | 2.43 Output | 0.0001955 | 0.0001955 | 0.0001955 | 0.0 | 0.01 Modify | 0.00096822 | 0.00096822 | 0.00096822 | 0.0 | 0.05 Other | | 0.1941 | | | 10.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48199 ave 48199 max 48199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48199 Ave neighs/atom = 415.509 Neighbor list builds = 50 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 346066 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 346066 -128.45936 -128.45936 -32.879663 12.964605 -2.3619918 -109.2416 -128.45936 0 346100 -128.45983 -128.45983 -2.5064138 -2.4173103 0.46611943 -5.5680505 -128.45983 0 346200 -128.45987 -128.45987 -0.080810279 -0.18363091 0.03604422 -0.094844153 -128.45987 0 346300 -128.45987 -128.45987 -0.14385714 -0.029953468 -0.38419515 -0.017422808 -128.45987 0 346400 -128.45987 -128.45987 0.0019320784 0.031875204 -0.0041149414 -0.021964027 -128.45987 0 346500 -128.45987 -128.45987 -0.00027395129 -0.00049349289 -0.00013569467 -0.00019266632 -128.45987 0 346600 -128.45987 -128.45987 -3.6410027e-06 -4.7514341e-06 -5.1236386e-06 -1.0479353e-06 -128.45987 0 346700 -128.45987 -128.45987 -9.602364e-08 -1.0436555e-07 -1.0546386e-07 -7.8241513e-08 -128.45987 0 346787 -128.45987 -128.45987 9.1494631e-08 7.4657984e-08 8.3347782e-08 1.1647813e-07 -128.45987 0 Loop time of 1.02745 on 1 procs for 721 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.45936432 -128.459869898 -128.459869898 Force two-norm initial, final = 0.314818 4.53898e-10 Force max component initial, final = 0.306747 3.27068e-10 Final line search alpha, max atom move = 1 3.27068e-10 Iterations, force evaluations = 721 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81233 | 0.81233 | 0.81233 | 0.0 | 79.06 Neigh | 0.06832 | 0.06832 | 0.06832 | 0.0 | 6.65 Comm | 0.039761 | 0.039761 | 0.039761 | 0.0 | 3.87 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.02 Modify | 0.00076413 | 0.00076413 | 0.00076413 | 0.0 | 0.07 Other | | 0.1061 | | | 10.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48199 ave 48199 max 48199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48199 Ave neighs/atom = 415.509 Neighbor list builds = 74 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 346787 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 346787 -128.4863 -128.4863 -52.091665 14.095613 -5.4862252 -164.88438 -128.4863 0 346800 -128.48725 -128.48725 5.3293413 5.3536028 5.4356551 5.1987659 -128.48725 0 346900 -128.48747 -128.48747 1.6970148 3.661062 -7.4582723 8.8882547 -128.48747 0 347000 -128.48747 -128.48747 -0.20744429 0.066239039 -0.42847782 -0.26009409 -128.48747 0 347100 -128.48747 -128.48747 -0.014352126 -0.42690786 0.43035849 -0.046507004 -128.48747 0 347200 -128.48747 -128.48747 -0.011790371 -0.012403773 -0.01791061 -0.0050567309 -128.48747 0 347300 -128.48747 -128.48747 -0.0045089434 0.013972999 0.00062410505 -0.028123934 -128.48747 0 347350 -128.48747 -128.48747 -0.015971981 -0.012992757 -0.0091714915 -0.025751696 -128.48747 0 Loop time of 0.867523 on 1 procs for 563 steps with 116 atoms 97.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.486303295 -128.487473838 -128.487473838 Force two-norm initial, final = 0.473726 8.53022e-05 Force max component initial, final = 0.462929 7.23002e-05 Final line search alpha, max atom move = 1 7.23002e-05 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65047 | 0.65047 | 0.65047 | 0.0 | 74.98 Neigh | 0.10067 | 0.10067 | 0.10067 | 0.0 | 11.60 Comm | 0.034075 | 0.034075 | 0.034075 | 0.0 | 3.93 Output | 0.00012541 | 0.00012541 | 0.00012541 | 0.0 | 0.01 Modify | 0.00058222 | 0.00058222 | 0.00058222 | 0.0 | 0.07 Other | | 0.0816 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48263 ave 48263 max 48263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48263 Ave neighs/atom = 416.06 Neighbor list builds = 106 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 347350 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 347350 -128.52285 -128.52285 -69.296991 18.566734 -7.9157569 -218.54195 -128.52285 0 347400 -128.52486 -128.52486 -0.32304533 -3.9338571 0.16536091 2.7993602 -128.52486 0 347500 -128.52495 -128.52495 1.0531138 0.336656 1.3471443 1.4755411 -128.52495 0 347600 -128.52495 -128.52495 0.18248669 -0.29566326 -0.14428538 0.98740872 -128.52495 0 347700 -128.52495 -128.52495 -0.48789287 0.0061125003 -0.4986593 -0.97113179 -128.52495 0 347800 -128.52495 -128.52495 0.04391844 0.080226067 0.037133921 0.014395332 -128.52495 0 347900 -128.52495 -128.52495 0.017025504 0.021825523 0.0078363807 0.021414608 -128.52495 0 348000 -128.52495 -128.52495 0.00073308036 -9.1002105e-06 3.8639845e-05 0.0021697014 -128.52495 0 348001 -128.52495 -128.52495 -0.0044824829 -0.0027056307 -0.0062167171 -0.0045251007 -128.52495 0 Loop time of 1.30309 on 1 procs for 651 steps with 116 atoms 80.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.522853654 -128.524953456 -128.524953456 Force two-norm initial, final = 0.627913 2.45336e-05 Force max component initial, final = 0.613451 1.74461e-05 Final line search alpha, max atom move = 1 1.74461e-05 Iterations, force evaluations = 651 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89912 | 0.89912 | 0.89912 | 0.0 | 69.00 Neigh | 0.21251 | 0.21251 | 0.21251 | 0.0 | 16.31 Comm | 0.063101 | 0.063101 | 0.063101 | 0.0 | 4.84 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.01 Modify | 0.00076747 | 0.00076747 | 0.00076747 | 0.0 | 0.06 Other | | 0.1274 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48303 ave 48303 max 48303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48303 Ave neighs/atom = 416.405 Neighbor list builds = 135 Dangerous builds = 98 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 348001 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 348001 -128.56933 -128.56933 -85.87325 21.436791 -8.6343096 -270.42223 -128.56933 0 348100 -128.57259 -128.57259 -1.0411165 -1.8121358 -3.9906427 2.6794291 -128.57259 0 348200 -128.57262 -128.57262 0.13695582 0.57801055 -0.014430357 -0.15271274 -128.57262 0 348300 -128.57262 -128.57262 -0.37430714 -0.79799205 -0.30037702 -0.02455235 -128.57262 0 348400 -128.57262 -128.57262 -0.024661258 0.014738919 -0.10874958 0.020026887 -128.57262 0 348500 -128.57262 -128.57262 0.086872407 0.16827587 0.082898546 0.0094428071 -128.57262 0 348600 -128.57262 -128.57262 -6.7866127e-06 -7.067336e-05 0.00032257177 -0.00027225825 -128.57262 0 348700 -128.57262 -128.57262 -8.3938263e-05 -0.00032482094 -0.00012461795 0.0001976241 -128.57262 0 348800 -128.57262 -128.57262 5.7444891e-08 5.557149e-08 3.8473191e-08 7.8289993e-08 -128.57262 0 348874 -128.57262 -128.57262 -1.7242278e-08 -2.988939e-08 -2.9727168e-09 -1.8864728e-08 -128.57262 0 Loop time of 1.36066 on 1 procs for 873 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.569331674 -128.572617612 -128.572617612 Force two-norm initial, final = 0.776511 1.00762e-10 Force max component initial, final = 0.75887 8.3845e-11 Final line search alpha, max atom move = 1 8.3845e-11 Iterations, force evaluations = 873 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0363 | 1.0363 | 1.0363 | 0.0 | 76.16 Neigh | 0.13832 | 0.13832 | 0.13832 | 0.0 | 10.17 Comm | 0.051776 | 0.051776 | 0.051776 | 0.0 | 3.81 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.01 Modify | 0.00093174 | 0.00093174 | 0.00093174 | 0.0 | 0.07 Other | | 0.1331 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48343 ave 48343 max 48343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48343 Ave neighs/atom = 416.75 Neighbor list builds = 140 Dangerous builds = 105 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 348874 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 348874 -128.626 -128.626 -103.13898 22.019417 -11.118911 -320.31744 -128.626 0 348900 -128.63026 -128.63026 -3.2176823 0.82726166 -5.6191833 -4.8611251 -128.63026 0 349000 -128.63068 -128.63068 -1.3357337 -3.8483729 4.0626914 -4.2215197 -128.63068 0 349100 -128.63071 -128.63071 1.0606922 0.42705518 0.84586029 1.9091613 -128.63071 0 349200 -128.63071 -128.63071 0.023848874 -0.29651603 0.32373302 0.044329633 -128.63071 0 349300 -128.63071 -128.63071 -0.041462867 -0.16761429 0.086201035 -0.042975343 -128.63071 0 349365 -128.63071 -128.63071 0.00065103311 0.0010116159 2.2854665e-05 0.00091862881 -128.63071 0 Loop time of 0.767937 on 1 procs for 491 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.626004289 -128.630712786 -128.630712786 Force two-norm initial, final = 0.919128 5.58937e-06 Force max component initial, final = 0.89858 2.83657e-06 Final line search alpha, max atom move = 1 2.83657e-06 Iterations, force evaluations = 491 982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56184 | 0.56184 | 0.56184 | 0.0 | 73.16 Neigh | 0.10439 | 0.10439 | 0.10439 | 0.0 | 13.59 Comm | 0.029862 | 0.029862 | 0.029862 | 0.0 | 3.89 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.02 Modify | 0.00052905 | 0.00052905 | 0.00052905 | 0.0 | 0.07 Other | | 0.07118 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48367 ave 48367 max 48367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48367 Ave neighs/atom = 416.957 Neighbor list builds = 116 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 349365 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 349365 -128.69295 -128.69295 -119.13893 20.981951 -12.906619 -365.49212 -128.69295 0 349400 -128.6988 -128.6988 0.93211876 12.028821 2.7540605 -11.986526 -128.6988 0 349500 -128.69919 -128.69919 -0.088709415 -6.4379235 1.8995494 4.2722459 -128.69919 0 349600 -128.69922 -128.69922 0.25474361 0.30159015 0.24353734 0.21910335 -128.69922 0 349700 -128.69922 -128.69922 -0.16787113 -0.37169818 -1.3189242 1.187009 -128.69922 0 349800 -128.69922 -128.69922 -0.1187925 -0.19923689 -0.097700694 -0.059439925 -128.69922 0 349900 -128.69922 -128.69922 -0.011354844 0.029386876 0.04990757 -0.11335898 -128.69922 0 350000 -128.69922 -128.69922 -0.067813774 -0.1420168 0.0078398789 -0.069264401 -128.69922 0 350100 -128.69922 -128.69922 -0.029552192 -0.27322249 0.31588814 -0.13132222 -128.69922 0 350200 -128.69922 -128.69922 0.0014485141 -0.0050833832 0.025181521 -0.015752595 -128.69922 0 350300 -128.69922 -128.69922 2.396764e-05 0.000194899 -7.9941074e-05 -4.3055008e-05 -128.69922 0 350395 -128.69922 -128.69922 -3.4964308e-07 -1.4142152e-06 -1.4975745e-06 1.8628605e-06 -128.69922 0 Loop time of 2.02858 on 1 procs for 1030 steps with 116 atoms 77.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.692951817 -128.699223371 -128.699223371 Force two-norm initial, final = 1.04805 1.94973e-08 Force max component initial, final = 1.02489 5.2238e-09 Final line search alpha, max atom move = 1 5.2238e-09 Iterations, force evaluations = 1030 2060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5306 | 1.5306 | 1.5306 | 0.0 | 75.45 Neigh | 0.22825 | 0.22825 | 0.22825 | 0.0 | 11.25 Comm | 0.10482 | 0.10482 | 0.10482 | 0.0 | 5.17 Output | 0.00025105 | 0.00025105 | 0.00025105 | 0.0 | 0.01 Modify | 0.0010989 | 0.0010989 | 0.0010989 | 0.0 | 0.05 Other | | 0.1636 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48363 ave 48363 max 48363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48363 Ave neighs/atom = 416.922 Neighbor list builds = 178 Dangerous builds = 126 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 350395 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 350395 -128.76949 -128.76949 -134.6103 17.526151 -11.454169 -409.90287 -128.76949 0 350400 -128.77461 -128.77461 -22.178428 52.771405 58.089635 -177.39632 -128.77461 0 350500 -128.77716 -128.77716 -1.5743516 3.514262 -3.7848923 -4.4524244 -128.77716 0 350600 -128.77734 -128.77734 -0.89210814 0.38728088 -0.6766391 -2.3869662 -128.77734 0 350700 -128.77735 -128.77735 0.047805346 -0.54607331 0.18476062 0.50472872 -128.77735 0 350800 -128.77736 -128.77736 0.1282913 -0.17982869 -0.34703353 0.91173612 -128.77736 0 350900 -128.77736 -128.77736 -0.0068979819 -0.0070018549 -0.019214838 0.0055227475 -128.77736 0 350952 -128.77736 -128.77736 0.0029611083 0.0026051935 0.0020051133 0.0042730181 -128.77736 0 Loop time of 0.931438 on 1 procs for 557 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.769493464 -128.777356366 -128.777356366 Force two-norm initial, final = 1.17356 2.34988e-05 Force max component initial, final = 1.14889 1.1977e-05 Final line search alpha, max atom move = 1 1.1977e-05 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63486 | 0.63486 | 0.63486 | 0.0 | 68.16 Neigh | 0.17431 | 0.17431 | 0.17431 | 0.0 | 18.71 Comm | 0.037908 | 0.037908 | 0.037908 | 0.0 | 4.07 Output | 0.00011754 | 0.00011754 | 0.00011754 | 0.0 | 0.01 Modify | 0.00060725 | 0.00060725 | 0.00060725 | 0.0 | 0.07 Other | | 0.08364 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48405 ave 48405 max 48405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48405 Ave neighs/atom = 417.284 Neighbor list builds = 198 Dangerous builds = 127 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 350952 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 350952 -128.8538 -128.8538 -141.41364 11.916597 -9.3437531 -426.81376 -128.8538 0 351000 -128.86239 -128.86239 -33.48672 -0.62498787 -33.541177 -66.293995 -128.86239 0 351100 -128.86273 -128.86273 0.18885421 -0.23327749 1.0904576 -0.29061747 -128.86273 0 351200 -128.86274 -128.86274 0.23269492 0.26363696 0.39543549 0.039012311 -128.86274 0 351300 -128.86274 -128.86274 0.25576241 0.072709198 0.52065767 0.17392037 -128.86274 0 351400 -128.86274 -128.86274 -0.019778225 -0.071410235 0.073514573 -0.061439012 -128.86274 0 351500 -128.86274 -128.86274 6.7938667e-05 0.011777301 -0.0046472233 -0.0069262614 -128.86274 0 351600 -128.86274 -128.86274 0.0067497306 0.027277471 0.032960701 -0.03998898 -128.86274 0 351700 -128.86274 -128.86274 0.00015211075 -0.0010765739 0.0011035239 0.00042938219 -128.86274 0 351800 -128.86274 -128.86274 6.4938715e-06 1.3290941e-05 1.4124494e-06 4.7782243e-06 -128.86274 0 351900 -128.86274 -128.86274 7.2562851e-07 1.5471597e-06 1.1469635e-06 -5.172377e-07 -128.86274 0 352000 -128.86274 -128.86274 -1.0235635e-08 -1.2507974e-08 -8.3024342e-09 -9.8964965e-09 -128.86274 0 352084 -128.86274 -128.86274 1.3365947e-09 -3.3323062e-10 1.6719117e-09 2.6711029e-09 -128.86274 0 Loop time of 1.70989 on 1 procs for 1132 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.853795384 -128.862738623 -128.862738623 Force two-norm initial, final = 1.22207 9.37244e-12 Force max component initial, final = 1.19568 7.48321e-12 Final line search alpha, max atom move = 1 7.48321e-12 Iterations, force evaluations = 1132 2264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3203 | 1.3203 | 1.3203 | 0.0 | 77.22 Neigh | 0.15432 | 0.15432 | 0.15432 | 0.0 | 9.03 Comm | 0.064059 | 0.064059 | 0.064059 | 0.0 | 3.75 Output | 0.00026727 | 0.00026727 | 0.00026727 | 0.0 | 0.02 Modify | 0.0011671 | 0.0011671 | 0.0011671 | 0.0 | 0.07 Other | | 0.1698 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48437 ave 48437 max 48437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48437 Ave neighs/atom = 417.56 Neighbor list builds = 164 Dangerous builds = 111 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 352084 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 352084 -128.94159 -128.94159 -143.40552 3.0527184 -4.847416 -428.42187 -128.94159 0 352100 -128.94935 -128.94935 -3.2399465 -13.917502 -18.766056 22.963719 -128.94935 0 352200 -128.95073 -128.95073 -3.3598144 -8.7386521 2.0711647 -3.4119558 -128.95073 0 352300 -128.95079 -128.95079 -0.2069196 -0.49785394 -1.2876878 1.164783 -128.95079 0 352400 -128.9508 -128.9508 0.44079234 0.67367659 -0.20355765 0.85225806 -128.9508 0 352500 -128.9508 -128.9508 0.041626364 0.025064403 0.029693357 0.070121331 -128.9508 0 352600 -128.9508 -128.9508 0.080479493 0.074238772 0.14630736 0.020892351 -128.9508 0 352700 -128.9508 -128.9508 0.050955554 0.10478328 0.11441865 -0.066335268 -128.9508 0 352800 -128.9508 -128.9508 -0.0028519637 -0.0024633728 -0.0033997092 -0.0026928091 -128.9508 0 352900 -128.9508 -128.9508 -0.00051982802 -0.00013829933 -0.00041865323 -0.0010025315 -128.9508 0 352944 -128.9508 -128.9508 8.1625618e-05 -1.8151209e-05 0.00013316665 0.00012986141 -128.9508 0 Loop time of 1.49832 on 1 procs for 860 steps with 116 atoms 87.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.941594252 -128.950797505 -128.950797505 Force two-norm initial, final = 1.2262 6.86893e-07 Force max component initial, final = 1.19955 3.72683e-07 Final line search alpha, max atom move = 1 3.72683e-07 Iterations, force evaluations = 860 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1302 | 1.1302 | 1.1302 | 0.0 | 75.43 Neigh | 0.1562 | 0.1562 | 0.1562 | 0.0 | 10.43 Comm | 0.075579 | 0.075579 | 0.075579 | 0.0 | 5.04 Output | 0.0002079 | 0.0002079 | 0.0002079 | 0.0 | 0.01 Modify | 0.00089192 | 0.00089192 | 0.00089192 | 0.0 | 0.06 Other | | 0.1353 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48457 ave 48457 max 48457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48457 Ave neighs/atom = 417.733 Neighbor list builds = 169 Dangerous builds = 122 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 352944 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 352944 -129.0259 -129.0259 -135.35898 -10.617188 1.9159644 -397.37571 -129.0259 0 353000 -129.03363 -129.03363 -2.7618585 -2.5849198 -1.4019123 -4.2987434 -129.03363 0 353100 -129.03387 -129.03387 0.39007246 1.6503786 0.81070754 -1.2908688 -129.03387 0 353200 -129.03388 -129.03388 -0.58644048 -1.1814353 -0.83938704 0.26150093 -129.03388 0 353300 -129.03388 -129.03388 -0.004427334 0.014095701 -0.024230158 -0.0031475456 -129.03388 0 353400 -129.03388 -129.03388 -0.02319695 0.0056513289 -0.039695742 -0.035546438 -129.03388 0 353500 -129.03388 -129.03388 1.1465261e-05 -0.00082238253 -0.0026188376 0.0034756159 -129.03388 0 353600 -129.03388 -129.03388 2.1564179e-05 -3.248625e-05 0.0001441338 -4.6955013e-05 -129.03388 0 353700 -129.03388 -129.03388 -4.4392084e-09 -1.5788999e-07 2.662209e-08 1.1795027e-07 -129.03388 0 353717 -129.03388 -129.03388 1.9241961e-09 2.1670311e-09 -9.3466708e-09 1.2952228e-08 -129.03388 0 Loop time of 1.20085 on 1 procs for 773 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.025899268 -129.03388197 -129.03388197 Force two-norm initial, final = 1.13775 7.23627e-11 Force max component initial, final = 1.11205 3.62496e-11 Final line search alpha, max atom move = 1 3.62496e-11 Iterations, force evaluations = 773 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89278 | 0.89278 | 0.89278 | 0.0 | 74.35 Neigh | 0.1472 | 0.1472 | 0.1472 | 0.0 | 12.26 Comm | 0.046357 | 0.046357 | 0.046357 | 0.0 | 3.86 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.02 Modify | 0.00081515 | 0.00081515 | 0.00081515 | 0.0 | 0.07 Other | | 0.1135 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48507 ave 48507 max 48507 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48507 Ave neighs/atom = 418.164 Neighbor list builds = 144 Dangerous builds = 92 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 353717 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 353717 -129.09594 -129.09594 -110.13116 -27.791094 16.362414 -318.9648 -129.09594 0 353800 -129.10094 -129.10094 -1.8748505 1.1490437 0.53348755 -7.3070829 -129.10094 0 353900 -129.10108 -129.10108 -0.28252304 0.0059272137 -0.38156696 -0.47192937 -129.10108 0 354000 -129.10109 -129.10109 -0.18385594 -0.11037388 0.061348472 -0.50254243 -129.10109 0 354100 -129.10109 -129.10109 -0.029569504 -0.054938798 -0.065914335 0.03214462 -129.10109 0 354200 -129.10109 -129.10109 0.018462351 0.031434323 -0.004808362 0.028761093 -129.10109 0 354300 -129.10109 -129.10109 0.12169266 0.10295877 0.13144504 0.13067415 -129.10109 0 354400 -129.10109 -129.10109 0.0058811041 0.012996195 -0.027648673 0.032295791 -129.10109 0 354500 -129.10109 -129.10109 1.352317e-05 2.2526878e-05 -0.00010650691 0.00012454955 -129.10109 0 354600 -129.10109 -129.10109 1.4185997e-06 1.2953478e-06 -1.3573852e-05 1.6534304e-05 -129.10109 0 354700 -129.10109 -129.10109 2.2056893e-08 3.6307703e-08 1.8793365e-08 1.1069612e-08 -129.10109 0 354756 -129.10109 -129.10109 -4.5678227e-10 -1.2188446e-09 -1.0524036e-08 1.0372534e-08 -129.10109 0 Loop time of 1.54074 on 1 procs for 1039 steps with 116 atoms 97.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.095944948 -129.101089858 -129.101089858 Force two-norm initial, final = 0.917627 4.3017e-11 Force max component initial, final = 0.892196 2.94265e-11 Final line search alpha, max atom move = 1 2.94265e-11 Iterations, force evaluations = 1039 2078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2111 | 1.2111 | 1.2111 | 0.0 | 78.61 Neigh | 0.12315 | 0.12315 | 0.12315 | 0.0 | 7.99 Comm | 0.056411 | 0.056411 | 0.056411 | 0.0 | 3.66 Output | 0.00020385 | 0.00020385 | 0.00020385 | 0.0 | 0.01 Modify | 0.0011001 | 0.0011001 | 0.0011001 | 0.0 | 0.07 Other | | 0.1488 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48497 ave 48497 max 48497 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48497 Ave neighs/atom = 418.078 Neighbor list builds = 138 Dangerous builds = 95 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 354756 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 354756 -129.13924 -129.13924 -67.24858 -44.523883 32.880258 -190.10212 -129.13924 0 354800 -129.14093 -129.14093 -21.596912 -6.0067497 -15.812162 -42.971825 -129.14093 0 354900 -129.14102 -129.14102 -2.3516887 -6.8000237 -5.3158705 5.0608281 -129.14102 0 355000 -129.14103 -129.14103 -0.1262848 0.40189867 -1.4738899 0.69313682 -129.14103 0 355100 -129.14103 -129.14103 0.057721289 0.16160991 -0.013987487 0.025541446 -129.14103 0 355200 -129.14103 -129.14103 0.0061474767 0.0013684063 0.0078798689 0.0091941548 -129.14103 0 355292 -129.14103 -129.14103 -0.0007910499 -0.00081777017 -0.00034222266 -0.0012131569 -129.14103 0 Loop time of 0.947046 on 1 procs for 536 steps with 116 atoms 97.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.139235689 -129.141034398 -129.141034398 Force two-norm initial, final = 0.566033 5.33834e-06 Force max component initial, final = 0.531554 3.39234e-06 Final line search alpha, max atom move = 1 3.39234e-06 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65152 | 0.65152 | 0.65152 | 0.0 | 68.79 Neigh | 0.17267 | 0.17267 | 0.17267 | 0.0 | 18.23 Comm | 0.037629 | 0.037629 | 0.037629 | 0.0 | 3.97 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.01 Modify | 0.00059509 | 0.00059509 | 0.00059509 | 0.0 | 0.06 Other | | 0.08452 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48521 ave 48521 max 48521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48521 Ave neighs/atom = 418.284 Neighbor list builds = 158 Dangerous builds = 96 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 355292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 355292 -129.14719 -129.14719 -13.970567 -61.764607 50.105985 -30.253078 -129.14719 0 355300 -129.14724 -129.14724 0.78562606 1.2528951 0.15014903 0.95383408 -129.14724 0 355400 -129.14725 -129.14725 -0.018953304 0.27520964 -0.5367053 0.20463575 -129.14725 0 355500 -129.14725 -129.14725 -0.093885008 -0.27864232 0.065010907 -0.068023606 -129.14725 0 355600 -129.14725 -129.14725 -0.099925956 0.27996756 -0.44815982 -0.13158561 -129.14725 0 355700 -129.14725 -129.14725 -0.0045801359 -0.0067156464 -0.028910115 0.021885354 -129.14725 0 355729 -129.14725 -129.14725 0.0015753169 0.00074040767 0.0079881039 -0.0040025607 -129.14725 0 Loop time of 0.63645 on 1 procs for 437 steps with 116 atoms 97.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.147192269 -129.147249253 -129.147249253 Force two-norm initial, final = 0.238547 4.09684e-05 Force max component initial, final = 0.172667 2.2328e-05 Final line search alpha, max atom move = 1 2.2328e-05 Iterations, force evaluations = 437 874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52254 | 0.52254 | 0.52254 | 0.0 | 82.10 Neigh | 0.025544 | 0.025544 | 0.025544 | 0.0 | 4.01 Comm | 0.022653 | 0.022653 | 0.022653 | 0.0 | 3.56 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.02 Modify | 0.00046325 | 0.00046325 | 0.00046325 | 0.0 | 0.07 Other | | 0.06513 | | | 10.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48489 ave 48489 max 48489 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48489 Ave neighs/atom = 418.009 Neighbor list builds = 24 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 355729 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 355729 -129.12133 -129.12133 44.200227 -66.134118 65.80698 132.92782 -129.12133 0 355800 -129.12214 -129.12214 -14.531959 -11.0567 -9.4859989 -23.053177 -129.12214 0 355900 -129.12215 -129.12215 -0.942303 -0.011368058 -1.3284988 -1.4870421 -129.12215 0 356000 -129.12215 -129.12215 -0.22148086 0.051682091 -0.25013845 -0.46598621 -129.12215 0 356100 -129.12215 -129.12215 0.030990864 0.056410579 -0.027694732 0.064256745 -129.12215 0 356200 -129.12215 -129.12215 0.088193863 0.10138639 0.22205676 -0.058861552 -129.12215 0 356300 -129.12215 -129.12215 0.060688401 0.082507851 -0.018379512 0.11793686 -129.12215 0 356400 -129.12215 -129.12215 0.011182706 -0.0073399308 0.03700251 0.0038855392 -129.12215 0 356500 -129.12215 -129.12215 0.0022870358 0.0017330531 0.0018594465 0.0032686079 -129.12215 0 356600 -129.12215 -129.12215 -8.4620588e-07 1.1967608e-06 1.0819993e-06 -4.8173778e-06 -129.12215 0 356639 -129.12215 -129.12215 3.6207994e-07 -1.9269077e-06 3.5339411e-06 -5.2079365e-07 -129.12215 0 Loop time of 1.43983 on 1 procs for 910 steps with 116 atoms 90.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.121331552 -129.12215474 -129.12215474 Force two-norm initial, final = 0.461374 1.58238e-08 Force max component initial, final = 0.371595 9.87899e-09 Final line search alpha, max atom move = 1 9.87899e-09 Iterations, force evaluations = 910 1820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1669 | 1.1669 | 1.1669 | 0.0 | 81.05 Neigh | 0.05365 | 0.05365 | 0.05365 | 0.0 | 3.73 Comm | 0.055365 | 0.055365 | 0.055365 | 0.0 | 3.85 Output | 0.00019813 | 0.00019813 | 0.00019813 | 0.0 | 0.01 Modify | 0.00096893 | 0.00096893 | 0.00096893 | 0.0 | 0.07 Other | | 0.1627 | | | 11.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48481 ave 48481 max 48481 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48481 Ave neighs/atom = 417.94 Neighbor list builds = 60 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 356639 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 356639 -129.07243 -129.07243 85.02082 -70.757574 73.967856 251.85218 -129.07243 0 356700 -129.07511 -129.07511 -2.4776726 -4.1304055 -4.7055792 1.4029671 -129.07511 0 356800 -129.07521 -129.07521 0.68097325 -1.5664488 -5.0382447 8.6476132 -129.07521 0 356900 -129.07522 -129.07522 0.54708066 0.84451153 0.20824919 0.58848125 -129.07522 0 357000 -129.07522 -129.07522 0.01065464 0.60403807 -0.80293931 0.23086515 -129.07522 0 357100 -129.07522 -129.07522 0.036337769 -0.10195535 0.14992683 0.061041827 -129.07522 0 357200 -129.07522 -129.07522 -0.0029556102 -0.0024257284 -0.0065122891 7.1186866e-05 -129.07522 0 357207 -129.07522 -129.07522 -0.010125515 -0.0039954303 -0.027420306 0.0010391922 -129.07522 0 Loop time of 0.866265 on 1 procs for 568 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.072429529 -129.075218186 -129.075218186 Force two-norm initial, final = 0.775975 7.81074e-05 Force max component initial, final = 0.704132 7.66716e-05 Final line search alpha, max atom move = 1 7.66716e-05 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65194 | 0.65194 | 0.65194 | 0.0 | 75.26 Neigh | 0.097129 | 0.097129 | 0.097129 | 0.0 | 11.21 Comm | 0.033149 | 0.033149 | 0.033149 | 0.0 | 3.83 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.02 Modify | 0.00057793 | 0.00057793 | 0.00057793 | 0.0 | 0.07 Other | | 0.08331 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48449 ave 48449 max 48449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48449 Ave neighs/atom = 417.664 Neighbor list builds = 104 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 357207 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 357207 -129.02586 -129.02586 88.383833 18.735312 -4.8788253 251.29501 -129.02586 0 357300 -129.02851 -129.02851 -2.6712356 -2.0544724 -4.3948052 -1.5644294 -129.02851 0 357400 -129.02855 -129.02855 0.35225402 -0.15410842 0.59808132 0.61278915 -129.02855 0 357500 -129.02855 -129.02855 -0.24796868 0.13543133 -0.38616181 -0.49317555 -129.02855 0 357600 -129.02855 -129.02855 -0.24919988 -0.38365866 -0.14316743 -0.22077355 -129.02855 0 357700 -129.02855 -129.02855 -0.06179034 -0.048360199 -0.051687715 -0.085323105 -129.02855 0 357800 -129.02855 -129.02855 0.019116006 -0.029146107 0.084225785 0.0022683402 -129.02855 0 357900 -129.02855 -129.02855 -0.00099880276 -0.01118173 0.053329044 -0.045143722 -129.02855 0 358000 -129.02855 -129.02855 -7.4080618e-06 0.00034638223 -0.0002250587 -0.00014354771 -129.02855 0 358100 -129.02855 -129.02855 -3.8146917e-06 -4.4861847e-06 1.5004246e-06 -8.4583152e-06 -129.02855 0 358200 -129.02855 -129.02855 -5.2584292e-07 -4.3659389e-07 -5.2682982e-07 -6.1410504e-07 -129.02855 0 358239 -129.02855 -129.02855 6.6257403e-09 9.9857631e-10 4.4034361e-10 1.8438301e-08 -129.02855 0 Loop time of 1.58315 on 1 procs for 1032 steps with 116 atoms 93.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.025863981 -129.028553624 -129.028553624 Force two-norm initial, final = 0.721448 5.23741e-11 Force max component initial, final = 0.702747 5.15604e-11 Final line search alpha, max atom move = 1 5.15604e-11 Iterations, force evaluations = 1032 2064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.235 | 1.235 | 1.235 | 0.0 | 78.01 Neigh | 0.12922 | 0.12922 | 0.12922 | 0.0 | 8.16 Comm | 0.055791 | 0.055791 | 0.055791 | 0.0 | 3.52 Output | 0.00026011 | 0.00026011 | 0.00026011 | 0.0 | 0.02 Modify | 0.0010962 | 0.0010962 | 0.0010962 | 0.0 | 0.07 Other | | 0.1618 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48411 ave 48411 max 48411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48411 Ave neighs/atom = 417.336 Neighbor list builds = 112 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 358239 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 358239 -128.96168 -128.96168 118.46476 -57.621946 63.888162 349.12806 -128.96168 0 358300 -128.96649 -128.96649 5.34549 14.208473 -4.0966097 5.924607 -128.96649 0 358400 -128.96667 -128.96667 -0.068379818 -0.21814561 -0.0017400113 0.014746169 -128.96667 0 358500 -128.96667 -128.96667 0.13680985 0.32354596 0.16271732 -0.075833731 -128.96667 0 358600 -128.96667 -128.96667 -0.24525746 -0.073125089 -0.44026626 -0.22238103 -128.96667 0 358700 -128.96667 -128.96667 -0.097800413 -0.11351229 -0.094966053 -0.084922894 -128.96667 0 358800 -128.96667 -128.96667 0.022751666 0.062516534 0.081621676 -0.075883211 -128.96667 0 358900 -128.96667 -128.96667 -0.0025360676 -0.016702898 0.0040443676 0.0050503277 -128.96667 0 358990 -128.96667 -128.96667 -0.0032466595 -0.0041021919 -0.0032123746 -0.0024254122 -128.96667 0 Loop time of 1.24319 on 1 procs for 751 steps with 116 atoms 89.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.961683165 -128.966668856 -128.966668856 Force two-norm initial, final = 1.02793 2.51667e-05 Force max component initial, final = 0.976589 1.14804e-05 Final line search alpha, max atom move = 1 1.14804e-05 Iterations, force evaluations = 751 1502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97637 | 0.97637 | 0.97637 | 0.0 | 78.54 Neigh | 0.09308 | 0.09308 | 0.09308 | 0.0 | 7.49 Comm | 0.046621 | 0.046621 | 0.046621 | 0.0 | 3.75 Output | 0.00013971 | 0.00013971 | 0.00013971 | 0.0 | 0.01 Modify | 0.00088978 | 0.00088978 | 0.00088978 | 0.0 | 0.07 Other | | 0.1261 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48403 ave 48403 max 48403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48403 Ave neighs/atom = 417.267 Neighbor list builds = 94 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 358990 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 358990 -128.90053 -128.90053 119.23796 -52.186305 57.860782 352.03939 -128.90053 0 359000 -128.90419 -128.90419 -120.01679 -68.479625 -275.43306 -16.137682 -128.90419 0 359100 -128.90544 -128.90544 2.9026854 2.1058488 1.429158 5.1730493 -128.90544 0 359200 -128.9055 -128.9055 1.2674766 0.65911413 2.2932657 0.85004992 -128.9055 0 359300 -128.9055 -128.9055 -0.02985439 0.60057697 -0.33511427 -0.35502587 -128.9055 0 359400 -128.9055 -128.9055 -0.0041809938 -0.014161032 0.00090616376 0.00071188697 -128.9055 0 359500 -128.9055 -128.9055 -0.0067109118 -0.024683777 0.0074771028 -0.0029260608 -128.9055 0 359600 -128.9055 -128.9055 -0.001657377 -0.0017557973 0.00035594322 -0.0035722769 -128.9055 0 359700 -128.9055 -128.9055 -4.000583e-05 2.7540944e-05 2.2470934e-05 -0.00017002937 -128.9055 0 359800 -128.9055 -128.9055 -4.9505338e-07 -1.0404636e-07 -8.713785e-07 -5.0973527e-07 -128.9055 0 359862 -128.9055 -128.9055 -1.493429e-09 -4.3721557e-10 -6.145382e-10 -3.4285332e-09 -128.9055 0 Loop time of 1.61129 on 1 procs for 872 steps with 116 atoms 81.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.900526895 -128.905501879 -128.905501879 Force two-norm initial, final = 1.03073 1.03528e-11 Force max component initial, final = 0.985073 9.59321e-12 Final line search alpha, max atom move = 1 9.59321e-12 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1849 | 1.1849 | 1.1849 | 0.0 | 73.53 Neigh | 0.1751 | 0.1751 | 0.1751 | 0.0 | 10.87 Comm | 0.054098 | 0.054098 | 0.054098 | 0.0 | 3.36 Output | 0.0002141 | 0.0002141 | 0.0002141 | 0.0 | 0.01 Modify | 0.00091696 | 0.00091696 | 0.00091696 | 0.0 | 0.06 Other | | 0.1961 | | | 12.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48379 ave 48379 max 48379 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48379 Ave neighs/atom = 417.06 Neighbor list builds = 166 Dangerous builds = 116 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 359862 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 359862 -128.84597 -128.84597 107.57301 -47.573292 49.516316 320.77599 -128.84597 0 359900 -128.84982 -128.84982 -1.0230693 2.5039773 0.727319 -6.3005042 -128.84982 0 360000 -128.85007 -128.85007 -0.71901498 -1.1855492 0.3117772 -1.2832729 -128.85007 0 360100 -128.85008 -128.85008 0.18876529 -0.31499376 0.4198217 0.46146794 -128.85008 0 360200 -128.85008 -128.85008 -0.34052523 -0.91710329 0.18087869 -0.2853511 -128.85008 0 360300 -128.85008 -128.85008 0.035239872 0.00021439959 -0.0096143899 0.11511961 -128.85008 0 360400 -128.85008 -128.85008 0.0022529132 0.0079419656 0.0043437938 -0.0055270198 -128.85008 0 360500 -128.85008 -128.85008 0.0017801012 0.0023905874 0.0026021487 0.00034756734 -128.85008 0 Loop time of 1.04127 on 1 procs for 638 steps with 116 atoms 90.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.845968815 -128.850078591 -128.850078591 Force two-norm initial, final = 0.937939 9.96745e-06 Force max component initial, final = 0.897916 7.28599e-06 Final line search alpha, max atom move = 1 7.28599e-06 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76497 | 0.76497 | 0.76497 | 0.0 | 73.47 Neigh | 0.14865 | 0.14865 | 0.14865 | 0.0 | 14.28 Comm | 0.035954 | 0.035954 | 0.035954 | 0.0 | 3.45 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.01 Modify | 0.00067401 | 0.00067401 | 0.00067401 | 0.0 | 0.06 Other | | 0.09088 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48323 ave 48323 max 48323 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48323 Ave neighs/atom = 416.578 Neighbor list builds = 100 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 360500 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 360500 -128.80004 -128.80004 92.801791 -36.84774 41.002999 274.25011 -128.80004 0 360600 -128.803 -128.803 1.5071252 1.6807612 1.4259393 1.414675 -128.803 0 360700 -128.80304 -128.80304 0.40149555 0.33619995 0.45780932 0.41047738 -128.80304 0 360800 -128.80304 -128.80304 0.17583031 0.23655203 0.085709248 0.20522965 -128.80304 0 360900 -128.80305 -128.80305 -0.15678884 0.25714352 -0.012013129 -0.7154969 -128.80305 0 361000 -128.80305 -128.80305 0.0042313072 0.030969206 0.0028421297 -0.021117414 -128.80305 0 361100 -128.80305 -128.80305 0.0022145541 0.0052788354 0.0031788131 -0.0018139862 -128.80305 0 361200 -128.80305 -128.80305 6.9236553e-06 0.00031675572 0.00062724766 -0.00092323242 -128.80305 0 361300 -128.80305 -128.80305 -9.6434187e-08 -8.393906e-07 -4.6225469e-07 1.0123427e-06 -128.80305 0 361400 -128.80305 -128.80305 2.1026331e-08 4.0951966e-08 2.7356484e-08 -5.229457e-09 -128.80305 0 361500 -128.80305 -128.80305 1.7275621e-08 1.8272599e-08 5.058547e-09 2.8495716e-08 -128.80305 0 361600 -128.80305 -128.80305 -7.7759555e-10 -1.3657634e-09 -1.8548329e-09 8.8780962e-10 -128.80305 0 361700 -128.80305 -128.80305 -3.216693e-10 2.0246976e-10 -1.1785659e-09 1.1088239e-11 -128.80305 0 361732 -128.80305 -128.80305 -3.1579821e-10 3.4354663e-10 -8.4268161e-10 -4.4825966e-10 -128.80305 0 Loop time of 2.12889 on 1 procs for 1232 steps with 116 atoms 81.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.800044437 -128.803045792 -128.803045792 Force two-norm initial, final = 0.799819 3.0092e-12 Force max component initial, final = 0.767935 2.36023e-12 Final line search alpha, max atom move = 1 2.36023e-12 Iterations, force evaluations = 1232 2464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7142 | 1.7142 | 1.7142 | 0.0 | 80.52 Neigh | 0.14833 | 0.14833 | 0.14833 | 0.0 | 6.97 Comm | 0.076499 | 0.076499 | 0.076499 | 0.0 | 3.59 Output | 0.00026584 | 0.00026584 | 0.00026584 | 0.0 | 0.01 Modify | 0.0013261 | 0.0013261 | 0.0013261 | 0.0 | 0.06 Other | | 0.1883 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48361 ave 48361 max 48361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48361 Ave neighs/atom = 416.905 Neighbor list builds = 122 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 361732 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 361732 -128.76386 -128.76386 72.498479 -30.939398 31.162621 217.27221 -128.76386 0 361800 -128.76571 -128.76571 0.9396207 3.5424459 0.035866335 -0.75945011 -128.76571 0 361900 -128.76575 -128.76575 0.032456762 -2.6639019 0.48422024 2.277052 -128.76575 0 362000 -128.76576 -128.76576 0.0009803694 -0.047192077 -0.016126659 0.066259844 -128.76576 0 362100 -128.76576 -128.76576 7.127003e-05 0.0086820132 0.011556518 -0.020024722 -128.76576 0 362180 -128.76576 -128.76576 -0.00046783193 -0.0018826413 0.003124443 -0.0026452975 -128.76576 0 Loop time of 0.763125 on 1 procs for 448 steps with 116 atoms 93.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.763856785 -128.765756454 -128.765756454 Force two-norm initial, final = 0.633795 1.2718e-05 Force max component initial, final = 0.608568 8.75325e-06 Final line search alpha, max atom move = 1 8.75325e-06 Iterations, force evaluations = 448 896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57795 | 0.57795 | 0.57795 | 0.0 | 75.73 Neigh | 0.088111 | 0.088111 | 0.088111 | 0.0 | 11.55 Comm | 0.027648 | 0.027648 | 0.027648 | 0.0 | 3.62 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.01 Modify | 0.00050902 | 0.00050902 | 0.00050902 | 0.0 | 0.07 Other | | 0.06881 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48361 ave 48361 max 48361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48361 Ave neighs/atom = 416.905 Neighbor list builds = 98 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 362180 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 362180 -128.73775 -128.73775 52.191411 -23.766272 22.4882 157.8523 -128.73775 0 362200 -128.73861 -128.73861 4.150349 -16.435652 9.3293607 19.557338 -128.73861 0 362300 -128.73876 -128.73876 0.13801676 0.23621806 0.25983156 -0.08199933 -128.73876 0 362400 -128.73876 -128.73876 -0.11500956 0.096990691 -0.49153498 0.049515619 -128.73876 0 362500 -128.73876 -128.73876 0.10600502 0.19273035 0.19652308 -0.071238377 -128.73876 0 362600 -128.73876 -128.73876 -0.00020199781 0.0031069013 -0.00087996988 -0.0028329248 -128.73876 0 362700 -128.73876 -128.73876 0.00010463178 -0.0010605997 0.0025392256 -0.0011647305 -128.73876 0 362762 -128.73876 -128.73876 8.8343047e-05 -6.1560258e-05 6.8505301e-05 0.0002580841 -128.73876 0 Loop time of 0.845944 on 1 procs for 582 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.737753849 -128.738759933 -128.738759933 Force two-norm initial, final = 0.460786 7.9439e-07 Force max component initial, final = 0.442241 7.23045e-07 Final line search alpha, max atom move = 1 7.23045e-07 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6656 | 0.6656 | 0.6656 | 0.0 | 78.68 Neigh | 0.066323 | 0.066323 | 0.066323 | 0.0 | 7.84 Comm | 0.031388 | 0.031388 | 0.031388 | 0.0 | 3.71 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.02 Modify | 0.00057888 | 0.00057888 | 0.00057888 | 0.0 | 0.07 Other | | 0.08191 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48361 ave 48361 max 48361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48361 Ave neighs/atom = 416.905 Neighbor list builds = 74 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 362762 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 362762 -128.72196 -128.72196 31.204339 -12.987277 12.61422 93.986073 -128.72196 0 362800 -128.72231 -128.72231 0.60888847 7.4367641 0.1926335 -5.8027322 -128.72231 0 362900 -128.72233 -128.72233 -0.040257172 -3.6317369 0.60868241 2.9022829 -128.72233 0 363000 -128.72233 -128.72233 -0.02418169 -0.086043844 -0.023308663 0.036807436 -128.72233 0 363100 -128.72233 -128.72233 0.0012881114 3.1812621e-05 -0.0031469905 0.0069795123 -128.72233 0 363106 -128.72233 -128.72233 -0.0016776326 -0.0018788717 0.00097349299 -0.0041275192 -128.72233 0 Loop time of 0.533108 on 1 procs for 344 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.721958876 -128.722329433 -128.722329433 Force two-norm initial, final = 0.273814 1.49963e-05 Force max component initial, final = 0.263359 1.15657e-05 Final line search alpha, max atom move = 1 1.15657e-05 Iterations, force evaluations = 344 688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40646 | 0.40646 | 0.40646 | 0.0 | 76.24 Neigh | 0.05403 | 0.05403 | 0.05403 | 0.0 | 10.13 Comm | 0.02079 | 0.02079 | 0.02079 | 0.0 | 3.90 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.02 Modify | 0.00038528 | 0.00038528 | 0.00038528 | 0.0 | 0.07 Other | | 0.05134 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48409 ave 48409 max 48409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48409 Ave neighs/atom = 417.319 Neighbor list builds = 60 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 363106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 363106 -128.71646 -128.71646 10.079172 -5.9576235 4.3228967 31.872242 -128.71646 0 363200 -128.7165 -128.7165 1.1395471 4.0179468 -0.099446606 -0.49985894 -128.7165 0 363300 -128.7165 -128.7165 0.025684902 0.033481464 0.014534972 0.02903827 -128.7165 0 363400 -128.7165 -128.7165 0.0028084051 0.0081145627 -0.0022959447 0.0026065973 -128.7165 0 363500 -128.7165 -128.7165 0.00053996391 0.0011422723 0.00017189169 0.0003057278 -128.7165 0 363600 -128.7165 -128.7165 -1.8866654e-05 -2.876449e-05 -1.3045497e-05 -1.4789974e-05 -128.7165 0 363700 -128.7165 -128.7165 8.2328766e-07 4.1492794e-07 1.2438888e-06 8.1104624e-07 -128.7165 0 363778 -128.7165 -128.7165 1.2294624e-09 2.8153336e-09 5.8770167e-09 -5.003963e-09 -128.7165 0 Loop time of 0.911556 on 1 procs for 672 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.716455388 -128.716501828 -128.716501828 Force two-norm initial, final = 0.0937103 2.32573e-11 Force max component initial, final = 0.0893189 1.64703e-11 Final line search alpha, max atom move = 1 1.64703e-11 Iterations, force evaluations = 672 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76077 | 0.76077 | 0.76077 | 0.0 | 83.46 Neigh | 0.023829 | 0.023829 | 0.023829 | 0.0 | 2.61 Comm | 0.032709 | 0.032709 | 0.032709 | 0.0 | 3.59 Output | 0.00011754 | 0.00011754 | 0.00011754 | 0.0 | 0.01 Modify | 0.00069952 | 0.00069952 | 0.00069952 | 0.0 | 0.08 Other | | 0.09343 | | | 10.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48358 ave 48358 max 48358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48358 Ave neighs/atom = 416.879 Neighbor list builds = 26 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 363778 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 363778 -128.72123 -128.72123 -8.7285299 3.5178207 -3.7259815 -25.977429 -128.72123 0 363800 -128.72125 -128.72125 -0.80989417 -0.46499607 -1.27599 -0.68869645 -128.72125 0 363900 -128.72126 -128.72126 -0.043473571 -0.076961352 -0.14206852 0.08860916 -128.72126 0 364000 -128.72126 -128.72126 -0.020209369 -0.11429155 0.052808364 0.00085507402 -128.72126 0 364100 -128.72126 -128.72126 -0.0070533063 -0.036823596 0.020519185 -0.0048555077 -128.72126 0 364200 -128.72126 -128.72126 0.0013261678 0.0014968233 0.0019467777 0.0005349023 -128.72126 0 364248 -128.72126 -128.72126 0.0033264154 0.0066802226 0.0096774748 -0.0063784511 -128.72126 0 Loop time of 0.69787 on 1 procs for 470 steps with 116 atoms 92.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.721228425 -128.721257535 -128.721257535 Force two-norm initial, final = 0.0757031 3.79166e-05 Force max component initial, final = 0.0728018 2.71204e-05 Final line search alpha, max atom move = 1 2.71204e-05 Iterations, force evaluations = 470 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58602 | 0.58602 | 0.58602 | 0.0 | 83.97 Neigh | 0.021063 | 0.021063 | 0.021063 | 0.0 | 3.02 Comm | 0.023377 | 0.023377 | 0.023377 | 0.0 | 3.35 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.01 Modify | 0.00052547 | 0.00052547 | 0.00052547 | 0.0 | 0.08 Other | | 0.06678 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48382 ave 48382 max 48382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48382 Ave neighs/atom = 417.086 Neighbor list builds = 24 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 364248 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 364248 -128.73627 -128.73627 -27.335857 13.574974 -11.49736 -84.085186 -128.73627 0 364300 -128.73656 -128.73656 -11.066736 -10.473562 -9.1864245 -13.540223 -128.73656 0 364400 -128.73658 -128.73658 0.051496647 -0.33761774 0.34726401 0.14484367 -128.73658 0 364500 -128.73658 -128.73658 0.043128793 -0.065028351 -0.024120802 0.21853553 -128.73658 0 364600 -128.73658 -128.73658 0.019121372 0.037335965 -0.048143249 0.0681714 -128.73658 0 364700 -128.73658 -128.73658 -0.055333266 -0.064516178 -0.014246432 -0.087237189 -128.73658 0 364800 -128.73658 -128.73658 -0.0014203645 -0.0069699275 0.00019573527 0.0025130986 -128.73658 0 364900 -128.73658 -128.73658 -0.0037460883 -0.0030371757 -0.026744863 0.018543774 -128.73658 0 365000 -128.73658 -128.73658 0.0057586562 0.00092480528 0.012499379 0.0038517846 -128.73658 0 365100 -128.73658 -128.73658 -0.0014053113 -0.0032935961 7.546733e-05 -0.00099780515 -128.73658 0 365200 -128.73658 -128.73658 -2.1411455e-05 -1.3611017e-05 -1.4070587e-05 -3.6552762e-05 -128.73658 0 365300 -128.73658 -128.73658 1.3819966e-06 1.834099e-06 1.4305497e-06 8.8134099e-07 -128.73658 0 365400 -128.73658 -128.73658 -5.8927167e-08 -9.0974951e-08 -3.4774151e-08 -5.1032399e-08 -128.73658 0 365405 -128.73658 -128.73658 2.9607836e-10 2.9982083e-09 -7.0220039e-10 -1.4077729e-09 -128.73658 0 Loop time of 1.59332 on 1 procs for 1157 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.736273949 -128.736580789 -128.736580789 Force two-norm initial, final = 0.245725 1.82817e-11 Force max component initial, final = 0.235642 8.40128e-12 Final line search alpha, max atom move = 1 8.40128e-12 Iterations, force evaluations = 1157 2314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3258 | 1.3258 | 1.3258 | 0.0 | 83.21 Neigh | 0.044237 | 0.044237 | 0.044237 | 0.0 | 2.78 Comm | 0.057612 | 0.057612 | 0.057612 | 0.0 | 3.62 Output | 0.0002737 | 0.0002737 | 0.0002737 | 0.0 | 0.02 Modify | 0.0012221 | 0.0012221 | 0.0012221 | 0.0 | 0.08 Other | | 0.1642 | | | 10.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48398 ave 48398 max 48398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48398 Ave neighs/atom = 417.224 Neighbor list builds = 47 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 365405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 365405 -128.76155 -128.76155 -46.326346 20.604313 -19.312976 -140.27038 -128.76155 0 365500 -128.7624 -128.7624 -2.2087225 3.1909554 -11.285065 1.4679421 -128.7624 0 365600 -128.76242 -128.76242 -0.016355362 5.4308112e-05 -0.022135772 -0.026984622 -128.76242 0 365700 -128.76242 -128.76242 0.016250685 -0.035375441 0.11092482 -0.026797328 -128.76242 0 365800 -128.76242 -128.76242 -0.28857555 -0.13473675 -0.48387508 -0.24711481 -128.76242 0 365900 -128.76242 -128.76242 -1.3592798e-05 0.0034492899 -0.00062517794 -0.0028648903 -128.76242 0 366000 -128.76242 -128.76242 8.2271321e-06 1.4643712e-05 8.3859901e-06 1.6516945e-06 -128.76242 0 366067 -128.76242 -128.76242 3.0032245e-06 -1.8578398e-06 3.4995568e-05 -2.4128055e-05 -128.76242 0 Loop time of 1.05089 on 1 procs for 662 steps with 116 atoms 96.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.761550626 -128.762418533 -128.762418533 Force two-norm initial, final = 0.409076 1.19318e-07 Force max component initial, final = 0.393058 9.8048e-08 Final line search alpha, max atom move = 1 9.8048e-08 Iterations, force evaluations = 662 1324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81659 | 0.81659 | 0.81659 | 0.0 | 77.70 Neigh | 0.087117 | 0.087117 | 0.087117 | 0.0 | 8.29 Comm | 0.039768 | 0.039768 | 0.039768 | 0.0 | 3.78 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.01 Modify | 0.00081539 | 0.00081539 | 0.00081539 | 0.0 | 0.08 Other | | 0.1065 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48454 ave 48454 max 48454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48454 Ave neighs/atom = 417.707 Neighbor list builds = 90 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 366067 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 366067 -128.79692 -128.79692 -63.909168 26.024819 -26.212803 -191.53952 -128.79692 0 366100 -128.79845 -128.79845 10.643917 17.410931 -3.8877435 18.408563 -128.79845 0 366200 -128.79858 -128.79858 0.6655922 0.26805669 2.8760812 -1.1473613 -128.79858 0 366300 -128.79859 -128.79859 0.33637328 -0.21715148 0.30295816 0.92331316 -128.79859 0 366400 -128.79859 -128.79859 -0.047831011 0.078303651 -0.11748747 -0.10430921 -128.79859 0 366500 -128.79859 -128.79859 0.010260676 0.013604371 0.0036841016 0.013493555 -128.79859 0 366503 -128.79859 -128.79859 -0.0019431998 -0.01031064 0.001926881 0.0025541591 -128.79859 0 Loop time of 0.686943 on 1 procs for 436 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.796919479 -128.798587143 -128.798587143 Force two-norm initial, final = 0.557871 3.04359e-05 Force max component initial, final = 0.536633 2.88795e-05 Final line search alpha, max atom move = 1 2.88795e-05 Iterations, force evaluations = 436 872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4916 | 0.4916 | 0.4916 | 0.0 | 71.56 Neigh | 0.1062 | 0.1062 | 0.1062 | 0.0 | 15.46 Comm | 0.027443 | 0.027443 | 0.027443 | 0.0 | 3.99 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.02 Modify | 0.00044203 | 0.00044203 | 0.00044203 | 0.0 | 0.06 Other | | 0.06114 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48486 ave 48486 max 48486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48486 Ave neighs/atom = 417.983 Neighbor list builds = 110 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 366503 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 366503 -128.84197 -128.84197 -79.160076 33.444839 -32.697623 -238.22744 -128.84197 0 366600 -128.84456 -128.84456 -7.9238279 -4.8145519 -16.308713 -2.6482189 -128.84456 0 366700 -128.84461 -128.84461 0.62172628 -1.3202275 5.8714868 -2.6860804 -128.84461 0 366800 -128.84461 -128.84461 -0.21050412 -0.020645967 -0.44797606 -0.16289034 -128.84461 0 366900 -128.84461 -128.84461 -0.18372805 -0.48868398 0.49042404 -0.55292422 -128.84461 0 367000 -128.84461 -128.84461 -0.054237098 -0.066092399 -0.049661645 -0.046957248 -128.84461 0 367100 -128.84461 -128.84461 0.0050380038 -0.001050744 0.014182036 0.0019827198 -128.84461 0 367200 -128.84461 -128.84461 0.00067143198 0.010897025 -0.010643865 0.0017611357 -128.84461 0 367256 -128.84461 -128.84461 -2.0776505e-05 -0.00017983674 0.0001136849 3.8223252e-06 -128.84461 0 Loop time of 1.22776 on 1 procs for 753 steps with 116 atoms 97.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.841972772 -128.844606855 -128.844606855 Force two-norm initial, final = 0.694301 2.54117e-06 Force max component initial, final = 0.667284 5.0356e-07 Final line search alpha, max atom move = 1 5.0356e-07 Iterations, force evaluations = 753 1506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9179 | 0.9179 | 0.9179 | 0.0 | 74.76 Neigh | 0.14993 | 0.14993 | 0.14993 | 0.0 | 12.21 Comm | 0.045762 | 0.045762 | 0.045762 | 0.0 | 3.73 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.01 Modify | 0.00084901 | 0.00084901 | 0.00084901 | 0.0 | 0.07 Other | | 0.1132 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48494 ave 48494 max 48494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48494 Ave neighs/atom = 418.052 Neighbor list builds = 158 Dangerous builds = 113 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 367256 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 367256 -128.8956 -128.8956 -93.165723 40.372455 -41.754271 -278.11535 -128.8956 0 367300 -128.89905 -128.89905 -1.3383258 -2.2639534 1.4304831 -3.1815073 -128.89905 0 367400 -128.89923 -128.89923 -8.1774956 -4.7905454 -7.8264673 -11.915474 -128.89923 0 367500 -128.89924 -128.89924 0.69200696 -0.16436836 1.7701729 0.47021636 -128.89924 0 367600 -128.89924 -128.89924 -0.098040029 -0.24656063 0.098172499 -0.14573195 -128.89924 0 367700 -128.89924 -128.89924 -0.00064231855 -0.04092671 0.0056794728 0.033320281 -128.89924 0 367800 -128.89924 -128.89924 0.011749401 -0.046093578 0.091405463 -0.010063682 -128.89924 0 367900 -128.89924 -128.89924 -0.00073132555 -0.01372482 0.013675258 -0.0021444141 -128.89924 0 368000 -128.89924 -128.89924 0.00093794626 0.00030378284 0.0037774841 -0.0012674282 -128.89924 0 368100 -128.89924 -128.89924 0.00018439159 0.0001208512 0.00011120077 0.00032112279 -128.89924 0 368200 -128.89924 -128.89924 3.1623525e-07 2.4170155e-07 4.8301558e-07 2.2398863e-07 -128.89924 0 368300 -128.89924 -128.89924 -3.0872278e-09 1.3037852e-09 -2.3902082e-09 -8.1752604e-09 -128.89924 0 368382 -128.89924 -128.89924 3.8426177e-09 4.5469447e-09 2.4940949e-09 4.4868136e-09 -128.89924 0 Loop time of 1.9216 on 1 procs for 1126 steps with 116 atoms 83.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.895599594 -128.899244064 -128.899244064 Force two-norm initial, final = 0.812311 2.49595e-11 Force max component initial, final = 0.778792 1.27274e-11 Final line search alpha, max atom move = 1 1.27274e-11 Iterations, force evaluations = 1126 2252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.498 | 1.498 | 1.498 | 0.0 | 77.95 Neigh | 0.16766 | 0.16766 | 0.16766 | 0.0 | 8.73 Comm | 0.061856 | 0.061856 | 0.061856 | 0.0 | 3.22 Output | 0.00022578 | 0.00022578 | 0.00022578 | 0.0 | 0.01 Modify | 0.0012045 | 0.0012045 | 0.0012045 | 0.0 | 0.06 Other | | 0.1927 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48486 ave 48486 max 48486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48486 Ave neighs/atom = 417.983 Neighbor list builds = 124 Dangerous builds = 86 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 368382 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 368382 -128.95559 -128.95559 -104.50909 43.752194 -49.184491 -308.09499 -128.95559 0 368400 -128.95941 -128.95941 28.889998 116.36599 23.786705 -53.482702 -128.95941 0 368500 -128.95997 -128.95997 1.6817266 0.98200514 1.0366913 3.0264834 -128.95997 0 368600 -128.96004 -128.96004 0.0083745238 -0.032350643 0.0081609999 0.049313215 -128.96004 0 368700 -128.96004 -128.96004 -0.28993475 -1.042936 -0.076928313 0.25006009 -128.96004 0 368800 -128.96004 -128.96004 -0.0070162255 -0.0076831375 -0.008545055 -0.0048204841 -128.96004 0 368900 -128.96004 -128.96004 -0.000204054 0.00019078361 -0.0005896916 -0.000213254 -128.96004 0 369000 -128.96004 -128.96004 -6.3172979e-08 -2.5939249e-07 2.1150621e-07 -1.4163265e-07 -128.96004 0 369100 -128.96004 -128.96004 1.2558983e-08 8.3000016e-08 -5.0907058e-08 5.5839903e-09 -128.96004 0 369153 -128.96004 -128.96004 -7.4909533e-10 -2.2138842e-09 -5.624221e-10 5.2902034e-10 -128.96004 0 Loop time of 1.30659 on 1 procs for 771 steps with 116 atoms 91.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.955587296 -128.960041577 -128.960041577 Force two-norm initial, final = 0.900183 1.17191e-11 Force max component initial, final = 0.86246 6.19448e-12 Final line search alpha, max atom move = 1 6.19448e-12 Iterations, force evaluations = 771 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9472 | 0.9472 | 0.9472 | 0.0 | 72.49 Neigh | 0.17348 | 0.17348 | 0.17348 | 0.0 | 13.28 Comm | 0.047699 | 0.047699 | 0.047699 | 0.0 | 3.65 Output | 0.00021958 | 0.00021958 | 0.00021958 | 0.0 | 0.02 Modify | 0.0008657 | 0.0008657 | 0.0008657 | 0.0 | 0.07 Other | | 0.1371 | | | 10.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48494 ave 48494 max 48494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48494 Ave neighs/atom = 418.052 Neighbor list builds = 152 Dangerous builds = 111 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 369153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 369153 -129.01778 -129.01778 -103.52918 49.022362 -54.059371 -305.55053 -129.01778 0 369200 -129.02204 -129.02204 -5.8852051 -0.85960614 7.5322653 -24.328274 -129.02204 0 369300 -129.02234 -129.02234 -0.60077074 -0.16911558 0.34494941 -1.978146 -129.02234 0 369400 -129.02234 -129.02234 -0.98486381 -0.98452968 -1.3211978 -0.64886392 -129.02234 0 369500 -129.02234 -129.02234 -0.0438804 -0.070017615 -0.10426486 0.042641272 -129.02234 0 369600 -129.02234 -129.02234 0.0026352365 -0.0095830102 0.0054338642 0.012054855 -129.02234 0 369700 -129.02234 -129.02234 -0.0017442715 -0.0011875531 -0.0019801493 -0.0020651122 -129.02234 0 369712 -129.02234 -129.02234 0.00060929661 0.0002825092 0.00046808804 0.0010772926 -129.02234 0 Loop time of 0.907683 on 1 procs for 559 steps with 116 atoms 97.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.017779681 -129.022344392 -129.022344392 Force two-norm initial, final = 0.898032 3.4394e-06 Force max component initial, final = 0.85503 3.0148e-06 Final line search alpha, max atom move = 1 3.0148e-06 Iterations, force evaluations = 559 1117 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62824 | 0.62824 | 0.62824 | 0.0 | 69.21 Neigh | 0.16389 | 0.16389 | 0.16389 | 0.0 | 18.06 Comm | 0.036832 | 0.036832 | 0.036832 | 0.0 | 4.06 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.02 Modify | 0.00056338 | 0.00056338 | 0.00056338 | 0.0 | 0.06 Other | | 0.07802 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48507 ave 48507 max 48507 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48507 Ave neighs/atom = 418.164 Neighbor list builds = 181 Dangerous builds = 130 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 369712 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 369712 -129.07477 -129.07477 -92.855356 51.531402 -56.351205 -273.74626 -129.07477 0 369800 -129.07844 -129.07844 3.7216152 11.856844 5.4517054 -6.1437043 -129.07844 0 369900 -129.07849 -129.07849 -0.10702687 -0.1207565 -0.21048805 0.010163958 -129.07849 0 370000 -129.07849 -129.07849 -0.0024556391 1.1804174 -0.40407392 -0.78371039 -129.07849 0 370100 -129.07849 -129.07849 -0.029123164 -0.020922483 -0.049754571 -0.016692439 -129.07849 0 370200 -129.07849 -129.07849 -0.0028596382 -0.0039942425 -0.014837496 0.010252824 -129.07849 0 370300 -129.07849 -129.07849 -0.0050369099 -0.0068147641 -0.0035445691 -0.0047513964 -129.07849 0 370400 -129.07849 -129.07849 -0.00069822845 0.00027105768 0.0018413309 -0.004207074 -129.07849 0 370500 -129.07849 -129.07849 -1.8543033e-05 -1.9624679e-05 -1.8607619e-05 -1.7396802e-05 -129.07849 0 370600 -129.07849 -129.07849 -3.0563486e-08 -1.7937101e-08 -6.1129031e-08 -1.2624327e-08 -129.07849 0 370604 -129.07849 -129.07849 -2.6293857e-08 -3.0409904e-08 -2.5627555e-08 -2.2844112e-08 -129.07849 0 Loop time of 1.41251 on 1 procs for 892 steps with 116 atoms 96.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.074766155 -129.078494298 -129.078494298 Force two-norm initial, final = 0.812175 1.2841e-10 Force max component initial, final = 0.765764 8.50266e-11 Final line search alpha, max atom move = 1 8.50266e-11 Iterations, force evaluations = 892 1784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0983 | 1.0983 | 1.0983 | 0.0 | 77.75 Neigh | 0.12657 | 0.12657 | 0.12657 | 0.0 | 8.96 Comm | 0.052131 | 0.052131 | 0.052131 | 0.0 | 3.69 Output | 0.0002017 | 0.0002017 | 0.0002017 | 0.0 | 0.01 Modify | 0.0009377 | 0.0009377 | 0.0009377 | 0.0 | 0.07 Other | | 0.1344 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48547 ave 48547 max 48547 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48547 Ave neighs/atom = 418.509 Neighbor list builds = 130 Dangerous builds = 88 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 370604 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 370604 -129.11617 -129.11617 -66.876799 50.9399 -55.446373 -196.12392 -129.11617 0 370700 -129.11803 -129.11803 -0.72504138 -0.28411412 -0.96985476 -0.92115525 -129.11803 0 370800 -129.11806 -129.11806 0.27346029 0.21276168 0.2782802 0.32933898 -129.11806 0 370900 -129.11806 -129.11806 -0.014453639 -0.017789904 -0.0017184019 -0.023852612 -129.11806 0 371000 -129.11806 -129.11806 0.0011850101 0.004832233 -9.3040614e-05 -0.0011841621 -129.11806 0 371100 -129.11806 -129.11806 0.00043723926 0.00055417387 0.00039747122 0.0003600727 -129.11806 0 371200 -129.11806 -129.11806 5.5998487e-06 -1.475991e-05 4.2345772e-05 -1.0786316e-05 -129.11806 0 371300 -129.11806 -129.11806 7.0066595e-06 9.9142127e-06 2.7446033e-06 8.3611627e-06 -129.11806 0 371400 -129.11806 -129.11806 7.6189235e-09 -1.0120666e-08 -3.239159e-08 6.5369027e-08 -129.11806 0 371417 -129.11806 -129.11806 1.4447747e-08 1.6039521e-08 1.6349275e-08 1.0954446e-08 -129.11806 0 Loop time of 1.83425 on 1 procs for 813 steps with 116 atoms 66.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.116170689 -129.118062894 -129.118062894 Force two-norm initial, final = 0.599541 7.17042e-11 Force max component initial, final = 0.548459 4.57161e-11 Final line search alpha, max atom move = 1 4.57161e-11 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4663 | 1.4663 | 1.4663 | 0.0 | 79.94 Neigh | 0.10423 | 0.10423 | 0.10423 | 0.0 | 5.68 Comm | 0.05865 | 0.05865 | 0.05865 | 0.0 | 3.20 Output | 0.0001924 | 0.0001924 | 0.0001924 | 0.0 | 0.01 Modify | 0.0008862 | 0.0008862 | 0.0008862 | 0.0 | 0.05 Other | | 0.204 | | | 11.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48595 ave 48595 max 48595 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48595 Ave neighs/atom = 418.922 Neighbor list builds = 112 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 371417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 371417 -129.1299 -129.1299 -20.629798 48.158296 -46.776202 -63.271487 -129.1299 0 371500 -129.13011 -129.13011 0.59804326 1.9080676 -1.2396438 1.125706 -129.13011 0 371600 -129.13011 -129.13011 -0.083658639 0.10748983 -0.53049593 0.17203018 -129.13011 0 371700 -129.13011 -129.13011 0.015482852 -0.022622559 0.033972695 0.035098421 -129.13011 0 371775 -129.13011 -129.13011 -0.0065196753 -0.0059256436 -0.0092050174 -0.0044283648 -129.13011 0 Loop time of 0.634792 on 1 procs for 358 steps with 116 atoms 86.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.129903439 -129.130109287 -129.130109287 Force two-norm initial, final = 0.260842 5.49367e-05 Force max component initial, final = 0.176901 2.57373e-05 Final line search alpha, max atom move = 1 2.57373e-05 Iterations, force evaluations = 358 716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52243 | 0.52243 | 0.52243 | 0.0 | 82.30 Neigh | 0.035603 | 0.035603 | 0.035603 | 0.0 | 5.61 Comm | 0.020295 | 0.020295 | 0.020295 | 0.0 | 3.20 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.01 Modify | 0.00039434 | 0.00039434 | 0.00039434 | 0.0 | 0.06 Other | | 0.05601 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48619 ave 48619 max 48619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48619 Ave neighs/atom = 419.129 Neighbor list builds = 38 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 371775 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 371775 -129.10798 -129.10798 39.976772 41.621668 -32.27247 110.58112 -129.10798 0 371800 -129.10846 -129.10846 -2.1008755 -2.0646045 3.1774632 -7.4154852 -129.10846 0 371900 -129.10852 -129.10852 0.06695617 0.035089468 0.095259665 0.070519377 -129.10852 0 372000 -129.10852 -129.10852 0.13574279 0.052720519 0.14310544 0.21140242 -129.10852 0 372100 -129.10852 -129.10852 -0.0032328749 -0.013775147 -0.0101214 0.014197922 -129.10852 0 372156 -129.10852 -129.10852 0.0064122916 0.0085421716 0.0041574968 0.0065372063 -129.10852 0 Loop time of 0.734945 on 1 procs for 381 steps with 116 atoms 87.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.107977766 -129.108523694 -129.108523694 Force two-norm initial, final = 0.34899 4.13292e-05 Force max component initial, final = 0.309155 2.38834e-05 Final line search alpha, max atom move = 1 2.38834e-05 Iterations, force evaluations = 381 762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55003 | 0.55003 | 0.55003 | 0.0 | 74.84 Neigh | 0.07136 | 0.07136 | 0.07136 | 0.0 | 9.71 Comm | 0.025051 | 0.025051 | 0.025051 | 0.0 | 3.41 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.01 Modify | 0.00047255 | 0.00047255 | 0.00047255 | 0.0 | 0.06 Other | | 0.08793 | | | 11.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48628 ave 48628 max 48628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48628 Ave neighs/atom = 419.207 Neighbor list builds = 70 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 372156 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 372156 -129.05253 -129.05253 98.868683 27.671572 -14.084717 283.01919 -129.05253 0 372200 -129.05575 -129.05575 4.7530293 2.1553956 8.0378259 4.0658665 -129.05575 0 372300 -129.05594 -129.05594 0.29633422 0.19194076 0.41737595 0.27968594 -129.05594 0 372400 -129.05595 -129.05595 -0.98114966 -0.5439405 -1.2851173 -1.1143911 -129.05595 0 372500 -129.05595 -129.05595 -0.003118227 -0.0072997479 0.0024198751 -0.0044748081 -129.05595 0 372600 -129.05595 -129.05595 0.0040628966 0.01438535 0.001299259 -0.0034959193 -129.05595 0 372700 -129.05595 -129.05595 2.7999057e-05 5.0459328e-05 -0.0001653972 0.00019893504 -129.05595 0 372800 -129.05595 -129.05595 0.00022408592 6.1562113e-06 0.0011283327 -0.00046223115 -129.05595 0 372900 -129.05595 -129.05595 -0.00011724652 -2.1872886e-05 -6.9707421e-05 -0.00026015925 -129.05595 0 373000 -129.05595 -129.05595 -1.1503229e-08 -1.4588793e-08 7.3670789e-08 -9.3591682e-08 -129.05595 0 373100 -129.05595 -129.05595 -3.4419114e-09 9.6428771e-09 -1.1491419e-08 -8.4771927e-09 -129.05595 0 373180 -129.05595 -129.05595 7.9877223e-09 5.2483323e-09 6.4894184e-09 1.2225416e-08 -129.05595 0 Loop time of 2.59938 on 1 procs for 1024 steps with 116 atoms 60.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.052527242 -129.055947602 -129.055947602 Force two-norm initial, final = 0.814898 4.14394e-11 Force max component initial, final = 0.791336 3.41806e-11 Final line search alpha, max atom move = 1 3.41806e-11 Iterations, force evaluations = 1024 2048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0415 | 2.0415 | 2.0415 | 0.0 | 78.54 Neigh | 0.18081 | 0.18081 | 0.18081 | 0.0 | 6.96 Comm | 0.11818 | 0.11818 | 0.11818 | 0.0 | 4.55 Output | 0.00027037 | 0.00027037 | 0.00027037 | 0.0 | 0.01 Modify | 0.0011468 | 0.0011468 | 0.0011468 | 0.0 | 0.04 Other | | 0.2574 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48571 ave 48571 max 48571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48571 Ave neighs/atom = 418.716 Neighbor list builds = 114 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 373180 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 373180 -128.97512 -128.97512 144.82384 12.971148 1.7882519 419.71213 -128.97512 0 373200 -128.98119 -128.98119 -14.449479 -24.479756 -8.0821157 -10.786566 -128.98119 0 373300 -128.98219 -128.98219 -1.7876038 -3.0580368 -0.080784053 -2.2239905 -128.98219 0 373400 -128.9822 -128.9822 0.19823207 0.90023784 -0.33708661 0.031544984 -128.9822 0 373500 -128.9822 -128.9822 1.0519762 3.5338132 -0.29619976 -0.081684975 -128.9822 0 373600 -128.9822 -128.9822 -0.059494264 -0.037438081 -0.1226744 -0.018370312 -128.9822 0 373700 -128.9822 -128.9822 0.040350066 0.050975081 0.02757841 0.042496706 -128.9822 0 373800 -128.9822 -128.9822 -0.019143063 -0.021555015 -0.014401869 -0.021472304 -128.9822 0 373900 -128.9822 -128.9822 -7.3085654e-05 0.00020300277 9.2943584e-05 -0.00051520332 -128.9822 0 374000 -128.9822 -128.9822 -1.2694231e-07 -2.3497325e-06 2.4865791e-06 -5.1767354e-07 -128.9822 0 374100 -128.9822 -128.9822 -1.0730372e-08 -4.3427447e-08 -1.4071979e-08 2.530831e-08 -128.9822 0 374134 -128.9822 -128.9822 5.65021e-10 1.4406113e-09 4.0599372e-10 -1.5154203e-10 -128.9822 0 Loop time of 2.8975 on 1 procs for 954 steps with 116 atoms 54.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.97511699 -128.982201393 -128.982201393 Force two-norm initial, final = 1.20164 1.16462e-11 Force max component initial, final = 1.17386 4.03126e-12 Final line search alpha, max atom move = 1 4.03126e-12 Iterations, force evaluations = 954 1908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2739 | 2.2739 | 2.2739 | 0.0 | 78.48 Neigh | 0.2459 | 0.2459 | 0.2459 | 0.0 | 8.49 Comm | 0.11141 | 0.11141 | 0.11141 | 0.0 | 3.85 Output | 0.00028825 | 0.00028825 | 0.00028825 | 0.0 | 0.01 Modify | 0.0011876 | 0.0011876 | 0.0011876 | 0.0 | 0.04 Other | | 0.2648 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48467 ave 48467 max 48467 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48467 Ave neighs/atom = 417.819 Neighbor list builds = 130 Dangerous builds = 92 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 374134 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 374134 -128.88957 -128.88957 163.28478 -7.9715275 10.905821 486.92005 -128.88957 0 374200 -128.89862 -128.89862 -3.6952818 -2.9045887 -3.9982402 -4.1830164 -128.89862 0 374300 -128.89888 -128.89888 0.61025523 -0.39596624 1.3891249 0.83760707 -128.89888 0 374400 -128.89888 -128.89888 -0.49498937 -0.91820787 -0.431277 -0.13548325 -128.89888 0 374500 -128.89888 -128.89888 -2.0541179 -2.0201604 -3.0765908 -1.0656026 -128.89888 0 374600 -128.89888 -128.89888 -0.0037618289 0.02574233 0.037146416 -0.074174233 -128.89888 0 374700 -128.89888 -128.89888 -0.0092251054 0.011509481 -0.0051479385 -0.034036859 -128.89888 0 374800 -128.89888 -128.89888 0.0024060253 0.0090237556 -0.0059429056 0.0041372259 -128.89888 0 374900 -128.89888 -128.89888 -5.9380317e-05 -2.2816725e-05 -0.00019913973 4.3815501e-05 -128.89888 0 375000 -128.89888 -128.89888 -7.9537913e-08 1.3362633e-06 1.3759055e-07 -1.7124676e-06 -128.89888 0 375019 -128.89888 -128.89888 9.0094899e-07 2.735888e-07 1.4973958e-06 9.3186238e-07 -128.89888 0 Loop time of 1.91692 on 1 procs for 885 steps with 116 atoms 84.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.889570261 -128.898879747 -128.898879747 Force two-norm initial, final = 1.3944 5.01265e-09 Force max component initial, final = 1.3624 4.19148e-09 Final line search alpha, max atom move = 1 4.19148e-09 Iterations, force evaluations = 885 1770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4327 | 1.4327 | 1.4327 | 0.0 | 74.74 Neigh | 0.20909 | 0.20909 | 0.20909 | 0.0 | 10.91 Comm | 0.07524 | 0.07524 | 0.07524 | 0.0 | 3.93 Output | 0.00023007 | 0.00023007 | 0.00023007 | 0.0 | 0.01 Modify | 0.0011449 | 0.0011449 | 0.0011449 | 0.0 | 0.06 Other | | 0.1985 | | | 10.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48443 ave 48443 max 48443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48443 Ave neighs/atom = 417.612 Neighbor list builds = 124 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 375019 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 375019 -128.80537 -128.80537 168.48735 -16.958571 16.161242 506.25937 -128.80537 0 375100 -128.81471 -128.81471 2.8455532 3.1174326 2.8471158 2.5721113 -128.81471 0 375200 -128.81511 -128.81511 -0.20492897 -0.10347641 -0.97428852 0.46297803 -128.81511 0 375300 -128.81512 -128.81512 -0.15172757 -0.2272729 -0.15426878 -0.07364103 -128.81512 0 375400 -128.81512 -128.81512 0.033219325 0.03800045 0.090546739 -0.028889214 -128.81512 0 375500 -128.81512 -128.81512 0.00016091604 0.00022396906 0.00041794801 -0.00015916897 -128.81512 0 375557 -128.81512 -128.81512 -0.00010789972 -0.00028109346 -0.00012029267 7.7686958e-05 -128.81512 0 Loop time of 1.20555 on 1 procs for 538 steps with 116 atoms 86.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.805371433 -128.8151177 -128.8151177 Force two-norm initial, final = 1.45032 9.13539e-07 Force max component initial, final = 1.41719 7.87363e-07 Final line search alpha, max atom move = 1 7.87363e-07 Iterations, force evaluations = 538 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88755 | 0.88755 | 0.88755 | 0.0 | 73.62 Neigh | 0.14972 | 0.14972 | 0.14972 | 0.0 | 12.42 Comm | 0.0423 | 0.0423 | 0.0423 | 0.0 | 3.51 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.01 Modify | 0.00071216 | 0.00071216 | 0.00071216 | 0.0 | 0.06 Other | | 0.1251 | | | 10.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48427 ave 48427 max 48427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48427 Ave neighs/atom = 417.474 Neighbor list builds = 128 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 375557 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 375557 -128.72787 -128.72787 159.02465 -24.972747 17.803683 484.24302 -128.72787 0 375600 -128.73628 -128.73628 -3.7438927 -20.703295 3.9744008 5.4972158 -128.73628 0 375700 -128.73665 -128.73665 -3.2218013 -2.1604081 0.37883969 -7.8838356 -128.73665 0 375800 -128.73667 -128.73667 0.031430057 0.50818325 -0.4357183 0.021825222 -128.73667 0 375900 -128.73667 -128.73667 -0.098445078 0.1240116 -0.43634707 0.017000243 -128.73667 0 376000 -128.73667 -128.73667 0.080403432 0.18393133 0.06698287 -0.0097039023 -128.73667 0 376100 -128.73667 -128.73667 0.10765584 0.099976508 0.060541786 0.16244922 -128.73667 0 376200 -128.73667 -128.73667 0.04468358 0.027082794 0.039094784 0.067873162 -128.73667 0 376300 -128.73667 -128.73667 0.0023643779 -0.030938755 0.034787227 0.0032446613 -128.73667 0 376400 -128.73667 -128.73667 -0.0059624883 0.0029447499 -0.046090836 0.025258622 -128.73667 0 376467 -128.73667 -128.73667 0.00099318485 0.00044707494 -0.00070920102 0.0032416806 -128.73667 0 Loop time of 1.85165 on 1 procs for 910 steps with 116 atoms 91.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.72786773 -128.736673542 -128.736673542 Force two-norm initial, final = 1.38834 2.38579e-05 Force max component initial, final = 1.35624 9.07878e-06 Final line search alpha, max atom move = 1 9.07878e-06 Iterations, force evaluations = 910 1820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3763 | 1.3763 | 1.3763 | 0.0 | 74.33 Neigh | 0.17676 | 0.17676 | 0.17676 | 0.0 | 9.55 Comm | 0.080777 | 0.080777 | 0.080777 | 0.0 | 4.36 Output | 0.00026703 | 0.00026703 | 0.00026703 | 0.0 | 0.01 Modify | 0.0012016 | 0.0012016 | 0.0012016 | 0.0 | 0.06 Other | | 0.2163 | | | 11.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48391 ave 48391 max 48391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48391 Ave neighs/atom = 417.164 Neighbor list builds = 137 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 376467 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 376467 -128.65965 -128.65965 142.59009 -29.176164 16.18142 440.76503 -128.65965 0 376500 -128.66638 -128.66638 -4.5136685 -2.3712226 -5.3104533 -5.8593297 -128.66638 0 376600 -128.66685 -128.66685 -4.244428 -5.0238253 -3.0116746 -4.6977841 -128.66685 0 376700 -128.66687 -128.66687 -0.60731531 -1.0748863 -0.39227021 -0.3547894 -128.66687 0 376800 -128.66687 -128.66687 0.024069327 0.07880759 -0.22203913 0.21543952 -128.66687 0 376900 -128.66687 -128.66687 -0.010008413 -0.01856345 -0.0061942346 -0.0052675549 -128.66687 0 377000 -128.66687 -128.66687 -0.0010622098 -0.0035250892 -0.0065825057 0.0069209656 -128.66687 0 377100 -128.66687 -128.66687 -0.00047636986 0.0016698872 0.0034609894 -0.0065599862 -128.66687 0 377200 -128.66687 -128.66687 -2.9288371e-05 0.00077259095 -0.00088400959 2.3553528e-05 -128.66687 0 377211 -128.66687 -128.66687 3.3633156e-05 3.4100641e-05 3.0572838e-05 3.6225989e-05 -128.66687 0 Loop time of 1.47559 on 1 procs for 744 steps with 116 atoms 90.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.659645805 -128.666871463 -128.666871463 Force two-norm initial, final = 1.2644 9.32471e-07 Force max component initial, final = 1.23508 1.63573e-07 Final line search alpha, max atom move = 1 1.63573e-07 Iterations, force evaluations = 744 1488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.139 | 1.139 | 1.139 | 0.0 | 77.19 Neigh | 0.12046 | 0.12046 | 0.12046 | 0.0 | 8.16 Comm | 0.05117 | 0.05117 | 0.05117 | 0.0 | 3.47 Output | 0.00020385 | 0.00020385 | 0.00020385 | 0.0 | 0.01 Modify | 0.00096059 | 0.00096059 | 0.00096059 | 0.0 | 0.07 Other | | 0.1638 | | | 11.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48367 ave 48367 max 48367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48367 Ave neighs/atom = 416.957 Neighbor list builds = 103 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 377211 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 377211 -128.60169 -128.60169 121.94255 -28.602754 14.703332 379.72706 -128.60169 0 377300 -128.60692 -128.60692 -0.69761036 9.6664651 -5.4881641 -6.271132 -128.60692 0 377400 -128.60711 -128.60711 -0.23845681 -0.17349998 -1.5891958 1.0473254 -128.60711 0 377500 -128.60711 -128.60711 0.02553072 0.027805487 0.028307904 0.020478771 -128.60711 0 377600 -128.60711 -128.60711 4.1460381e-05 -0.00022328894 0.00072419431 -0.00037652422 -128.60711 0 377700 -128.60711 -128.60711 -2.7498446e-06 -5.7046539e-05 5.6901652e-05 -8.104647e-06 -128.60711 0 377800 -128.60711 -128.60711 -6.9873597e-08 1.1686955e-07 1.3619659e-06 -1.6884562e-06 -128.60711 0 377899 -128.60711 -128.60711 2.3571895e-09 2.5573527e-09 1.9310552e-09 2.5831606e-09 -128.60711 0 Loop time of 1.26135 on 1 procs for 688 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.601686472 -128.607107923 -128.607107923 Force two-norm initial, final = 1.09027 1.51353e-11 Force max component initial, final = 1.06454 7.24166e-12 Final line search alpha, max atom move = 1 7.24166e-12 Iterations, force evaluations = 688 1376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95311 | 0.95311 | 0.95311 | 0.0 | 75.56 Neigh | 0.12861 | 0.12861 | 0.12861 | 0.0 | 10.20 Comm | 0.048364 | 0.048364 | 0.048364 | 0.0 | 3.83 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.01 Modify | 0.00087643 | 0.00087643 | 0.00087643 | 0.0 | 0.07 Other | | 0.1302 | | | 10.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48279 ave 48279 max 48279 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48279 Ave neighs/atom = 416.198 Neighbor list builds = 120 Dangerous builds = 81 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 377899 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 377899 -128.55388 -128.55388 99.967197 -28.391585 13.608193 314.68498 -128.55388 0 377900 -128.55408 -128.55408 -61.23184 -79.553975 -66.582315 -37.55923 -128.55408 0 378000 -128.55764 -128.55764 -0.053957315 -0.10465604 1.5454066 -1.6026225 -128.55764 0 378100 -128.55766 -128.55766 0.16820947 0.8676509 -0.16833909 -0.19468339 -128.55766 0 378200 -128.55766 -128.55766 0.29808812 0.21282906 0.20907551 0.47235978 -128.55766 0 378300 -128.55766 -128.55766 0.083938583 -0.31298081 0.091941543 0.47285502 -128.55766 0 378400 -128.55766 -128.55766 -0.0017180138 -0.0014663215 -0.0017926717 -0.0018950481 -128.55766 0 378500 -128.55766 -128.55766 -3.18888e-06 1.2054751e-05 6.6970795e-06 -2.8318471e-05 -128.55766 0 378600 -128.55766 -128.55766 -1.2129572e-07 -8.3623936e-07 -6.5301286e-08 5.3765349e-07 -128.55766 0 378667 -128.55766 -128.55766 -1.7436273e-09 2.0208598e-09 1.6005103e-09 -8.8522521e-09 -128.55766 0 Loop time of 2.4242 on 1 procs for 768 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.553884287 -128.557662401 -128.557662401 Force two-norm initial, final = 0.904909 5.63222e-11 Force max component initial, final = 0.882562 2.48268e-11 Final line search alpha, max atom move = 1 2.48268e-11 Iterations, force evaluations = 768 1536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8865 | 1.8865 | 1.8865 | 0.0 | 77.82 Neigh | 0.18367 | 0.18367 | 0.18367 | 0.0 | 7.58 Comm | 0.12381 | 0.12381 | 0.12381 | 0.0 | 5.11 Output | 0.00021958 | 0.00021958 | 0.00021958 | 0.0 | 0.01 Modify | 0.00094962 | 0.00094962 | 0.00094962 | 0.0 | 0.04 Other | | 0.229 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48279 ave 48279 max 48279 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48279 Ave neighs/atom = 416.198 Neighbor list builds = 82 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 378667 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 378667 -128.51605 -128.51605 79.532183 -23.10502 10.326592 251.37498 -128.51605 0 378700 -128.51826 -128.51826 -4.200146 13.036284 -19.75079 -5.8859323 -128.51826 0 378800 -128.51846 -128.51846 1.3432401 3.7355032 -4.9681169 5.262334 -128.51846 0 378900 -128.51847 -128.51847 -0.13144262 -0.39449561 0.23432092 -0.23415317 -128.51847 0 379000 -128.51847 -128.51847 0.068702276 0.049868947 -0.083495709 0.23973359 -128.51847 0 379100 -128.51847 -128.51847 0.00047731297 0.0027360912 0.00072863714 -0.0020327894 -128.51847 0 379200 -128.51847 -128.51847 0.00023347529 3.9398938e-06 0.00054930309 0.00014718289 -128.51847 0 379300 -128.51847 -128.51847 0.00011034638 3.973279e-05 5.43138e-05 0.00023699255 -128.51847 0 379400 -128.51847 -128.51847 -4.7368091e-08 -2.9988757e-08 -1.6702366e-08 -9.5413149e-08 -128.51847 0 379416 -128.51847 -128.51847 -2.5832744e-09 -4.7423278e-08 -2.3629515e-08 6.330297e-08 -128.51847 0 Loop time of 2.05392 on 1 procs for 749 steps with 116 atoms 60.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.516047013 -128.518468432 -128.518468432 Force two-norm initial, final = 0.722777 1.18981e-09 Force max component initial, final = 0.705248 2.43943e-10 Final line search alpha, max atom move = 1 2.43943e-10 Iterations, force evaluations = 749 1498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4676 | 1.4676 | 1.4676 | 0.0 | 71.45 Neigh | 0.25069 | 0.25069 | 0.25069 | 0.0 | 12.21 Comm | 0.09943 | 0.09943 | 0.09943 | 0.0 | 4.84 Output | 0.0001812 | 0.0001812 | 0.0001812 | 0.0 | 0.01 Modify | 0.00091457 | 0.00091457 | 0.00091457 | 0.0 | 0.04 Other | | 0.2351 | | | 11.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48231 ave 48231 max 48231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48231 Ave neighs/atom = 415.784 Neighbor list builds = 124 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 379416 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 379416 -128.48793 -128.48793 59.235301 -18.599428 9.2582556 187.04708 -128.48793 0 379500 -128.48927 -128.48927 -1.5119875 1.3845636 0.27700402 -6.19753 -128.48927 0 379600 -128.48929 -128.48929 -0.24501877 -0.021211283 -0.099972622 -0.61387239 -128.48929 0 379700 -128.48929 -128.48929 -0.032012518 -0.069960967 0.011228303 -0.037304889 -128.48929 0 379800 -128.48929 -128.48929 0.030467964 0.20193028 0.14720535 -0.25773174 -128.48929 0 379900 -128.48929 -128.48929 -3.5710492e-05 1.0075058e-05 2.6352376e-05 -0.00014355891 -128.48929 0 379921 -128.48929 -128.48929 3.9756654e-05 5.5754514e-05 5.4467006e-05 9.0484416e-06 -128.48929 0 Loop time of 0.97092 on 1 procs for 505 steps with 116 atoms 86.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.487931546 -128.489290389 -128.489290389 Force two-norm initial, final = 0.538388 3.51613e-07 Force max component initial, final = 0.52492 1.56504e-07 Final line search alpha, max atom move = 1 1.56504e-07 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77029 | 0.77029 | 0.77029 | 0.0 | 79.34 Neigh | 0.082532 | 0.082532 | 0.082532 | 0.0 | 8.50 Comm | 0.032382 | 0.032382 | 0.032382 | 0.0 | 3.34 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.01 Modify | 0.00061607 | 0.00061607 | 0.00061607 | 0.0 | 0.06 Other | | 0.08496 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48223 ave 48223 max 48223 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48223 Ave neighs/atom = 415.716 Neighbor list builds = 86 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 379921 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 379921 -128.46925 -128.46925 38.1626 -14.02816 4.6407709 123.87519 -128.46925 0 380000 -128.46984 -128.46984 -1.2831091 -1.0579972 -0.70480857 -2.0865214 -128.46984 0 380100 -128.46985 -128.46985 -0.73927021 -1.7503201 -0.93945383 0.47196325 -128.46985 0 380200 -128.46985 -128.46985 -0.00066805695 -0.19934178 -0.012907818 0.21024543 -128.46985 0 380300 -128.46985 -128.46985 -0.018060415 0.12447266 -0.092762383 -0.085891523 -128.46985 0 380379 -128.46985 -128.46985 0.020159547 0.012874135 0.0067314784 0.040873029 -128.46985 0 Loop time of 0.760044 on 1 procs for 458 steps with 116 atoms 97.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.469249156 -128.469854132 -128.469854132 Force two-norm initial, final = 0.356884 0.000122754 Force max component initial, final = 0.347713 0.000114729 Final line search alpha, max atom move = 1 0.000114729 Iterations, force evaluations = 458 916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57554 | 0.57554 | 0.57554 | 0.0 | 75.72 Neigh | 0.081277 | 0.081277 | 0.081277 | 0.0 | 10.69 Comm | 0.02881 | 0.02881 | 0.02881 | 0.0 | 3.79 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.01 Modify | 0.0005064 | 0.0005064 | 0.0005064 | 0.0 | 0.07 Other | | 0.07382 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48183 ave 48183 max 48183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48183 Ave neighs/atom = 415.371 Neighbor list builds = 78 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 380379 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 380379 -128.45978 -128.45978 21.556108 -3.7515519 3.3747319 65.045143 -128.45978 0 380400 -128.45992 -128.45992 -5.4238999 -8.9414769 -9.1307986 1.8005758 -128.45992 0 380500 -128.45994 -128.45994 -1.3106746 -0.72539147 -1.9360451 -1.2705873 -128.45994 0 380600 -128.45994 -128.45994 0.0015724422 -0.056927131 -0.17130903 0.23295349 -128.45994 0 380700 -128.45994 -128.45994 0.080442188 0.094152646 0.06209192 0.085081998 -128.45994 0 380800 -128.45994 -128.45994 -2.7269061e-06 9.0834367e-05 7.5564348e-05 -0.00017457943 -128.45994 0 380900 -128.45994 -128.45994 -2.5651114e-06 -3.5555446e-06 -1.449379e-06 -2.6904107e-06 -128.45994 0 381000 -128.45994 -128.45994 -5.660441e-07 -5.8345843e-07 -6.1045021e-07 -5.0422366e-07 -128.45994 0 381061 -128.45994 -128.45994 5.0439752e-09 2.6203448e-08 1.3607969e-08 -2.4679491e-08 -128.45994 0 Loop time of 1.17496 on 1 procs for 682 steps with 116 atoms 87.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.459777646 -128.459940528 -128.459940528 Force two-norm initial, final = 0.186469 1.08524e-10 Force max component initial, final = 0.182605 7.35686e-11 Final line search alpha, max atom move = 1 7.35686e-11 Iterations, force evaluations = 682 1364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91708 | 0.91708 | 0.91708 | 0.0 | 78.05 Neigh | 0.091424 | 0.091424 | 0.091424 | 0.0 | 7.78 Comm | 0.05451 | 0.05451 | 0.05451 | 0.0 | 4.64 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.01 Modify | 0.00078702 | 0.00078702 | 0.00078702 | 0.0 | 0.07 Other | | 0.111 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48183 ave 48183 max 48183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48183 Ave neighs/atom = 415.371 Neighbor list builds = 46 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 381061 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 381061 -128.45945 -128.45945 0.28347499 -0.72906933 -0.14368372 1.723178 -128.45945 0 381100 -128.45945 -128.45945 -0.062821143 -0.21642832 0.060872917 -0.032908029 -128.45945 0 381200 -128.45945 -128.45945 -0.0018108496 -0.0022212067 0.0027844217 -0.0059957637 -128.45945 0 381300 -128.45945 -128.45945 -9.265216e-05 -0.00011188267 -0.00011085527 -5.5218543e-05 -128.45945 0 381400 -128.45945 -128.45945 -2.6831346e-07 2.8466594e-08 1.2586915e-07 -9.5927613e-07 -128.45945 0 381500 -128.45945 -128.45945 4.6358444e-08 1.2769115e-08 8.1823055e-08 4.4483162e-08 -128.45945 0 381529 -128.45945 -128.45945 5.0565489e-10 -1.8742015e-10 1.0448527e-09 6.5953214e-10 -128.45945 0 Loop time of 1.05155 on 1 procs for 468 steps with 116 atoms 65.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.459453659 -128.459454002 -128.459454002 Force two-norm initial, final = 0.00557234 5.66253e-12 Force max component initial, final = 0.00483797 2.93352e-12 Final line search alpha, max atom move = 1 2.93352e-12 Iterations, force evaluations = 468 936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87205 | 0.87205 | 0.87205 | 0.0 | 82.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043976 | 0.043976 | 0.043976 | 0.0 | 4.18 Output | 0.00011277 | 0.00011277 | 0.00011277 | 0.0 | 0.01 Modify | 0.00056338 | 0.00056338 | 0.00056338 | 0.0 | 0.05 Other | | 0.1349 | | | 12.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48199 ave 48199 max 48199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48199 Ave neighs/atom = 415.509 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 381529 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 381529 -128.46826 -128.46826 -15.997414 7.036533 -1.4431407 -53.585634 -128.46826 0 381600 -128.46837 -128.46837 -0.016669193 0.067125678 -0.30249036 0.1853571 -128.46837 0 381700 -128.46838 -128.46838 0.011453383 0.28423984 -0.15475871 -0.095120985 -128.46838 0 381800 -128.46838 -128.46838 0.00058231594 0.0096447723 -0.0027895243 -0.0051083002 -128.46838 0 381846 -128.46838 -128.46838 0.0014282174 0.0013656385 0.0019129559 0.0010060579 -128.46838 0 Loop time of 0.718213 on 1 procs for 317 steps with 116 atoms 63.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.468255893 -128.468376979 -128.468376979 Force two-norm initial, final = 0.154728 7.36998e-06 Force max component initial, final = 0.150447 5.37049e-06 Final line search alpha, max atom move = 1 5.37049e-06 Iterations, force evaluations = 317 634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55134 | 0.55134 | 0.55134 | 0.0 | 76.77 Neigh | 0.072899 | 0.072899 | 0.072899 | 0.0 | 10.15 Comm | 0.017046 | 0.017046 | 0.017046 | 0.0 | 2.37 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.01 Modify | 0.0083809 | 0.0083809 | 0.0083809 | 0.0 | 1.17 Other | | 0.06846 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48199 ave 48199 max 48199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48199 Ave neighs/atom = 415.509 Neighbor list builds = 38 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 381846 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 381846 -128.48626 -128.48626 -34.111678 12.484407 -4.0542671 -110.76517 -128.48626 0 381900 -128.48674 -128.48674 -13.551588 -12.042028 -17.900303 -10.712433 -128.48674 0 382000 -128.48678 -128.48678 0.48746902 0.32939099 0.5291093 0.60390679 -128.48678 0 382100 -128.48678 -128.48678 0.028187946 0.082691756 0.010009827 -0.0081377453 -128.48678 0 382200 -128.48678 -128.48678 -0.0066593461 -0.030981137 -0.0030698216 0.014072921 -128.48678 0 382300 -128.48678 -128.48678 -0.00011029731 0.0030122682 -0.0017349288 -0.0016082313 -128.48678 0 382400 -128.48678 -128.48678 -0.0001924919 -0.00044422194 -4.5831454e-05 -8.7422303e-05 -128.48678 0 382500 -128.48678 -128.48678 -1.218105e-06 -3.4502713e-06 5.2630167e-06 -5.4670603e-06 -128.48678 0 382600 -128.48678 -128.48678 1.2527148e-08 5.536504e-07 -5.5501265e-07 3.8943696e-08 -128.48678 0 382700 -128.48678 -128.48678 7.1350186e-09 6.5409679e-09 7.7208244e-09 7.1432636e-09 -128.48678 0 382740 -128.48678 -128.48678 1.3526663e-09 4.9172643e-10 4.0677885e-09 -5.0151613e-10 -128.48678 0 Loop time of 1.59326 on 1 procs for 894 steps with 116 atoms 79.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.486257747 -128.486776755 -128.486776755 Force two-norm initial, final = 0.319082 1.2446e-11 Force max component initial, final = 0.310964 1.14186e-11 Final line search alpha, max atom move = 1 1.14186e-11 Iterations, force evaluations = 894 1788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.195 | 1.195 | 1.195 | 0.0 | 75.01 Neigh | 0.17716 | 0.17716 | 0.17716 | 0.0 | 11.12 Comm | 0.068215 | 0.068215 | 0.068215 | 0.0 | 4.28 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.01 Modify | 0.0009501 | 0.0009501 | 0.0009501 | 0.0 | 0.06 Other | | 0.1517 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48263 ave 48263 max 48263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48263 Ave neighs/atom = 416.06 Neighbor list builds = 98 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 382740 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 382740 -128.51366 -128.51366 -52.321187 15.675765 -6.7382856 -165.90104 -128.51366 0 382800 -128.5148 -128.5148 -0.87263553 -4.1910801 -0.54787148 2.121045 -128.5148 0 382900 -128.51485 -128.51485 1.0236561 1.7241773 1.1826676 0.16412328 -128.51485 0 383000 -128.51485 -128.51485 0.075123881 -0.012580052 -0.17333308 0.41128478 -128.51485 0 383100 -128.51485 -128.51485 0.13594993 -0.38184564 -0.016508023 0.80620346 -128.51485 0 383200 -128.51485 -128.51485 -0.051412809 -0.057235978 -0.072722724 -0.024279724 -128.51485 0 383300 -128.51485 -128.51485 -0.0029114829 -0.012491248 -0.01180201 0.015558809 -128.51485 0 383400 -128.51485 -128.51485 0.0098228166 -0.0084729069 0.022622729 0.015318627 -128.51485 0 383500 -128.51485 -128.51485 0.025499301 0.0045048889 0.040326374 0.03166664 -128.51485 0 383600 -128.51485 -128.51485 0.0003318974 0.00046411246 0.00037830706 0.00015327268 -128.51485 0 383700 -128.51485 -128.51485 6.8430309e-07 2.4369598e-07 7.195569e-07 1.0896564e-06 -128.51485 0 383770 -128.51485 -128.51485 2.4335742e-09 -1.2956656e-09 -5.0530819e-09 1.364947e-08 -128.51485 0 Loop time of 1.69969 on 1 procs for 1030 steps with 116 atoms 91.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.513661435 -128.514849956 -128.514849956 Force two-norm initial, final = 0.477129 1.17501e-10 Force max component initial, final = 0.46569 3.83145e-11 Final line search alpha, max atom move = 1 3.83145e-11 Iterations, force evaluations = 1030 2060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2894 | 1.2894 | 1.2894 | 0.0 | 75.86 Neigh | 0.14734 | 0.14734 | 0.14734 | 0.0 | 8.67 Comm | 0.069712 | 0.069712 | 0.069712 | 0.0 | 4.10 Output | 0.00024295 | 0.00024295 | 0.00024295 | 0.0 | 0.01 Modify | 0.0011365 | 0.0011365 | 0.0011365 | 0.0 | 0.07 Other | | 0.1918 | | | 11.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48263 ave 48263 max 48263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48263 Ave neighs/atom = 416.06 Neighbor list builds = 132 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 383770 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 383770 -128.55075 -128.55075 -69.913376 18.730411 -8.9984445 -219.47209 -128.55075 0 383800 -128.55265 -128.55265 -0.28855156 1.224229 -3.5021627 1.412279 -128.55265 0 383900 -128.55287 -128.55287 -1.1988513 0.33378052 0.29244547 -4.2227799 -128.55287 0 384000 -128.55287 -128.55287 0.026039935 0.039967189 0.1092668 -0.071114184 -128.55287 0 384073 -128.55287 -128.55287 -0.021025513 -0.024250862 -0.019662605 -0.019163072 -128.55287 0 Loop time of 0.502102 on 1 procs for 303 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.550745628 -128.55286998 -128.55286998 Force two-norm initial, final = 0.630709 0.00014457 Force max component initial, final = 0.615938 6.80383e-05 Final line search alpha, max atom move = 1 6.80383e-05 Iterations, force evaluations = 303 606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34326 | 0.34326 | 0.34326 | 0.0 | 68.37 Neigh | 0.094242 | 0.094242 | 0.094242 | 0.0 | 18.77 Comm | 0.020492 | 0.020492 | 0.020492 | 0.0 | 4.08 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.01 Modify | 0.00032496 | 0.00032496 | 0.00032496 | 0.0 | 0.06 Other | | 0.04371 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48335 ave 48335 max 48335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48335 Ave neighs/atom = 416.681 Neighbor list builds = 98 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 384073 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 384073 -128.59778 -128.59778 -86.808468 22.319904 -11.764846 -270.98046 -128.59778 0 384100 -128.60072 -128.60072 -25.069679 -66.878857 -34.668985 26.338805 -128.60072 0 384200 -128.60107 -128.60107 1.0133053 1.8527253 1.5620033 -0.37481284 -128.60107 0 384300 -128.60109 -128.60109 0.49540853 0.49739767 1.144747 -0.15591909 -128.60109 0 384400 -128.60109 -128.60109 0.028270936 0.25101894 0.17623053 -0.34243666 -128.60109 0 384500 -128.60109 -128.60109 0.0096606351 -0.0042029323 0.018442896 0.014741942 -128.60109 0 384600 -128.60109 -128.60109 0.012350867 0.033722876 0.010344744 -0.0070150199 -128.60109 0 384700 -128.60109 -128.60109 0.0072660417 -0.0074681815 0.012366355 0.016899951 -128.60109 0 384800 -128.60109 -128.60109 0.00052149332 0.00042489777 0.00096373674 0.00017584544 -128.60109 0 384900 -128.60109 -128.60109 -0.00013246928 -0.00158051 -0.000361942 0.0015450442 -128.60109 0 385000 -128.60109 -128.60109 -1.9434099e-05 -4.2536976e-05 0.00016524593 -0.00018101125 -128.60109 0 385100 -128.60109 -128.60109 9.1089624e-08 -7.8001223e-07 6.3862817e-07 4.1465294e-07 -128.60109 0 385200 -128.60109 -128.60109 1.1904686e-08 9.585577e-09 -6.5089441e-09 3.2637425e-08 -128.60109 0 Loop time of 1.72811 on 1 procs for 1127 steps with 116 atoms 95.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.597777548 -128.60108722 -128.60108722 Force two-norm initial, final = 0.778614 1.01035e-10 Force max component initial, final = 0.760284 9.15704e-11 Final line search alpha, max atom move = 1 9.15704e-11 Iterations, force evaluations = 1127 2254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3435 | 1.3435 | 1.3435 | 0.0 | 77.74 Neigh | 0.14861 | 0.14861 | 0.14861 | 0.0 | 8.60 Comm | 0.064996 | 0.064996 | 0.064996 | 0.0 | 3.76 Output | 0.00028419 | 0.00028419 | 0.00028419 | 0.0 | 0.02 Modify | 0.0011392 | 0.0011392 | 0.0011392 | 0.0 | 0.07 Other | | 0.1696 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48351 ave 48351 max 48351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48351 Ave neighs/atom = 416.819 Neighbor list builds = 152 Dangerous builds = 111 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 385200 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 385200 -128.65492 -128.65492 -104.5159 22.392203 -14.570217 -321.36968 -128.65492 0 385300 -128.65959 -128.65959 2.0053171 -0.64847851 5.0289518 1.6354781 -128.65959 0 385400 -128.65964 -128.65964 -0.84007362 -1.018468 -1.1037446 -0.39800819 -128.65964 0 385500 -128.65964 -128.65964 -0.3162107 -0.63629825 -0.082153602 -0.23018025 -128.65964 0 385600 -128.65964 -128.65964 -0.040874935 -0.038719578 -0.036050051 -0.047855177 -128.65964 0 385700 -128.65964 -128.65964 0.016058302 0.011263088 0.017448235 0.019463585 -128.65964 0 385800 -128.65964 -128.65964 0.00039957312 0.0014102928 0.0026504503 -0.0028620237 -128.65964 0 385900 -128.65964 -128.65964 0.00040761217 0.0010793032 0.0019511936 -0.0018076604 -128.65964 0 386000 -128.65964 -128.65964 2.1091453e-06 4.4972468e-05 2.9691006e-05 -6.8336038e-05 -128.65964 0 386100 -128.65964 -128.65964 3.4621744e-08 4.676189e-08 4.0618366e-08 1.6484976e-08 -128.65964 0 386200 -128.65964 -128.65964 6.3205684e-10 -6.7390316e-11 1.4195562e-09 5.4400465e-10 -128.65964 0 386243 -128.65964 -128.65964 -1.6625397e-09 -3.1281652e-09 -1.7442394e-09 -1.1521452e-10 -128.65964 0 Loop time of 1.65182 on 1 procs for 1043 steps with 116 atoms 93.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.65491524 -128.659641947 -128.659641947 Force two-norm initial, final = 0.922412 1.00839e-11 Force max component initial, final = 0.901352 8.76957e-12 Final line search alpha, max atom move = 1 8.76957e-12 Iterations, force evaluations = 1043 2086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2899 | 1.2899 | 1.2899 | 0.0 | 78.09 Neigh | 0.1422 | 0.1422 | 0.1422 | 0.0 | 8.61 Comm | 0.06528 | 0.06528 | 0.06528 | 0.0 | 3.95 Output | 0.00022674 | 0.00022674 | 0.00022674 | 0.0 | 0.01 Modify | 0.0011508 | 0.0011508 | 0.0011508 | 0.0 | 0.07 Other | | 0.1531 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48359 ave 48359 max 48359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48359 Ave neighs/atom = 416.888 Neighbor list builds = 126 Dangerous builds = 81 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 386243 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 386243 -128.72204 -128.72204 -117.29281 24.669588 -13.896909 -362.6511 -128.72204 0 386300 -128.72803 -128.72803 2.4776785 16.653251 -17.637575 8.4173589 -128.72803 0 386400 -128.72826 -128.72826 -0.62048377 0.51307777 -1.3700275 -1.0045016 -128.72826 0 386500 -128.72826 -128.72826 0.23270893 0.58507201 0.41609177 -0.30303697 -128.72826 0 386600 -128.72826 -128.72826 0.51925101 1.9903314 1.1099233 -1.5425017 -128.72826 0 386700 -128.72826 -128.72826 0.016683857 0.053281145 -0.0025474305 -0.00068214451 -128.72826 0 386800 -128.72826 -128.72826 4.7518256e-05 0.010786246 -0.0065966104 -0.0040470807 -128.72826 0 386895 -128.72826 -128.72826 -0.00088380276 -0.0017879377 -0.00035081795 -0.00051265268 -128.72826 0 Loop time of 1.67003 on 1 procs for 652 steps with 116 atoms 61.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.722044118 -128.728259664 -128.728259664 Force two-norm initial, final = 1.04069 8.88494e-06 Force max component initial, final = 1.01672 5.00995e-06 Final line search alpha, max atom move = 1 5.00995e-06 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2386 | 1.2386 | 1.2386 | 0.0 | 74.16 Neigh | 0.20247 | 0.20247 | 0.20247 | 0.0 | 12.12 Comm | 0.049826 | 0.049826 | 0.049826 | 0.0 | 2.98 Output | 0.00013256 | 0.00013256 | 0.00013256 | 0.0 | 0.01 Modify | 0.010875 | 0.010875 | 0.010875 | 0.0 | 0.65 Other | | 0.1682 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48389 ave 48389 max 48389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48389 Ave neighs/atom = 417.147 Neighbor list builds = 127 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 386895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 386895 -128.79812 -128.79812 -130.84883 20.64413 -14.631202 -398.55943 -128.79812 0 386900 -128.80308 -128.80308 -8.3153564 64.910542 71.785552 -161.64216 -128.80308 0 387000 -128.80564 -128.80564 -2.9116348 4.8247387 0.72966137 -14.289304 -128.80564 0 387100 -128.8057 -128.8057 -0.3662239 -1.383763 -1.3374748 1.6225661 -128.8057 0 387200 -128.8057 -128.8057 0.16633582 0.54240419 0.10567463 -0.14907136 -128.8057 0 387300 -128.8057 -128.8057 -0.034947394 -0.132992 0.10078991 -0.072640096 -128.8057 0 387400 -128.8057 -128.8057 -0.016084935 -0.06549643 0.010161426 0.0070801993 -128.8057 0 387500 -128.8057 -128.8057 -0.0073792725 -0.0022835347 -0.011414513 -0.0084397697 -128.8057 0 387600 -128.8057 -128.8057 -4.0212021e-05 -4.2179403e-05 -3.7515533e-05 -4.0941128e-05 -128.8057 0 387700 -128.8057 -128.8057 -1.1458611e-06 -8.8396024e-07 -1.0702294e-06 -1.4833938e-06 -128.8057 0 387800 -128.8057 -128.8057 1.7460865e-09 1.5028469e-09 1.793258e-09 1.9421547e-09 -128.8057 0 387871 -128.8057 -128.8057 3.2500876e-11 -9.6803116e-10 2.18106e-09 -1.1155262e-09 -128.8057 0 Loop time of 1.55699 on 1 procs for 976 steps with 116 atoms 93.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.798118298 -128.805702796 -128.805702796 Force two-norm initial, final = 1.14241 7.94799e-12 Force max component initial, final = 1.11688 6.10931e-12 Final line search alpha, max atom move = 1 6.10931e-12 Iterations, force evaluations = 976 1952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.182 | 1.182 | 1.182 | 0.0 | 75.91 Neigh | 0.15935 | 0.15935 | 0.15935 | 0.0 | 10.23 Comm | 0.068519 | 0.068519 | 0.068519 | 0.0 | 4.40 Output | 0.00024748 | 0.00024748 | 0.00024748 | 0.0 | 0.02 Modify | 0.0010066 | 0.0010066 | 0.0010066 | 0.0 | 0.06 Other | | 0.1459 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48421 ave 48421 max 48421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48421 Ave neighs/atom = 417.422 Neighbor list builds = 168 Dangerous builds = 110 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 387871 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 387871 -128.88052 -128.88052 -137.66451 14.563062 -13.247908 -414.30869 -128.88052 0 387900 -128.88834 -128.88834 -1.23056 -48.155707 30.707454 13.756573 -128.88834 0 388000 -128.88891 -128.88891 -3.3995446 -0.73057577 -5.9362267 -3.5318314 -128.88891 0 388100 -128.88896 -128.88896 0.15636051 0.16209125 0.53780221 -0.23081193 -128.88896 0 388200 -128.88896 -128.88896 0.012024366 0.0028037865 0.045491692 -0.012222382 -128.88896 0 388300 -128.88896 -128.88896 0.00095091166 -0.0057131422 0.0074914239 0.0010744533 -128.88896 0 388400 -128.88896 -128.88896 0.0078487286 0.001070691 0.023434834 -0.00095933901 -128.88896 0 388500 -128.88896 -128.88896 0.0047470498 0.0075032372 0.0017658926 0.0049720195 -128.88896 0 388600 -128.88896 -128.88896 0.0018940345 0.0012529655 0.0012997555 0.0031293827 -128.88896 0 388686 -128.88896 -128.88896 7.153241e-07 1.163562e-06 -1.523223e-06 2.5056333e-06 -128.88896 0 Loop time of 1.24267 on 1 procs for 815 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.880524478 -128.888961447 -128.888961447 Force two-norm initial, final = 1.18686 9.99004e-09 Force max component initial, final = 1.16044 7.01843e-09 Final line search alpha, max atom move = 1 7.01843e-09 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95216 | 0.95216 | 0.95216 | 0.0 | 76.62 Neigh | 0.11996 | 0.11996 | 0.11996 | 0.0 | 9.65 Comm | 0.048123 | 0.048123 | 0.048123 | 0.0 | 3.87 Output | 0.00019383 | 0.00019383 | 0.00019383 | 0.0 | 0.02 Modify | 0.00086021 | 0.00086021 | 0.00086021 | 0.0 | 0.07 Other | | 0.1214 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48437 ave 48437 max 48437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48437 Ave neighs/atom = 417.56 Neighbor list builds = 140 Dangerous builds = 96 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 388686 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 388686 -128.96427 -128.96427 -138.06787 4.2872939 -10.269932 -408.22097 -128.96427 0 388700 -128.97116 -128.97116 35.311706 151.79481 79.868971 -125.72866 -128.97116 0 388800 -128.97248 -128.97248 -10.226089 -5.7227129 -6.1240163 -18.831538 -128.97248 0 388900 -128.97254 -128.97254 -0.064319848 -0.26302232 0.015407254 0.054655526 -128.97254 0 389000 -128.97255 -128.97255 0.038713793 -0.025608085 0.10514029 0.036609178 -128.97255 0 389100 -128.97255 -128.97255 -0.0085185086 0.00072327778 -0.010931984 -0.01534682 -128.97255 0 389196 -128.97255 -128.97255 -7.7728333e-05 -0.0038195096 0.0066820618 -0.0030957372 -128.97255 0 Loop time of 0.864646 on 1 procs for 510 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.964266669 -128.972546344 -128.972546344 Force two-norm initial, final = 1.16852 2.32464e-05 Force max component initial, final = 1.14281 1.86983e-05 Final line search alpha, max atom move = 1 1.86983e-05 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60556 | 0.60556 | 0.60556 | 0.0 | 70.04 Neigh | 0.14434 | 0.14434 | 0.14434 | 0.0 | 16.69 Comm | 0.035189 | 0.035189 | 0.035189 | 0.0 | 4.07 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.02 Modify | 0.00058055 | 0.00058055 | 0.00058055 | 0.0 | 0.07 Other | | 0.07881 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48449 ave 48449 max 48449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48449 Ave neighs/atom = 417.664 Neighbor list builds = 152 Dangerous builds = 101 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 389196 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 389196 -129.04112 -129.04112 -121.17603 -5.7850855 0.86165384 -358.60466 -129.04112 0 389200 -129.04382 -129.04382 32.647271 224.38371 267.10964 -393.55153 -129.04382 0 389300 -129.04764 -129.04764 0.88344844 -10.460589 6.5780126 6.5329217 -129.04764 0 389400 -129.04767 -129.04767 -0.39475817 -1.3090155 -0.15573112 0.28047209 -129.04767 0 389500 -129.04768 -129.04768 0.050638309 0.024692803 -0.40834505 0.53556718 -129.04768 0 389600 -129.04768 -129.04768 0.053857337 0.0057650722 0.0080960958 0.14771084 -129.04768 0 389700 -129.04768 -129.04768 -0.023758967 0.13458567 -0.1094042 -0.096458377 -129.04768 0 389800 -129.04768 -129.04768 0.03323565 0.064625937 0.0048507552 0.030230258 -129.04768 0 389900 -129.04768 -129.04768 0.0084077593 -0.089307771 0.08261111 0.031919939 -129.04768 0 390000 -129.04768 -129.04768 0.0020650585 0.0046906545 0.004751925 -0.0032474039 -129.04768 0 390100 -129.04768 -129.04768 1.2889089e-06 1.0056581e-06 -1.104477e-05 1.3905839e-05 -129.04768 0 390149 -129.04768 -129.04768 -6.1995461e-06 -7.752173e-07 -1.1251493e-05 -6.5719275e-06 -129.04768 0 Loop time of 2.12932 on 1 procs for 953 steps with 116 atoms 67.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.041116769 -129.047675493 -129.047675493 Force two-norm initial, final = 1.02682 4.2241e-08 Force max component initial, final = 1.00342 3.14709e-08 Final line search alpha, max atom move = 1 3.14709e-08 Iterations, force evaluations = 953 1906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.667 | 1.667 | 1.667 | 0.0 | 78.29 Neigh | 0.18144 | 0.18144 | 0.18144 | 0.0 | 8.52 Comm | 0.086685 | 0.086685 | 0.086685 | 0.0 | 4.07 Output | 0.00024271 | 0.00024271 | 0.00024271 | 0.0 | 0.01 Modify | 0.0010531 | 0.0010531 | 0.0010531 | 0.0 | 0.05 Other | | 0.1929 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48507 ave 48507 max 48507 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48507 Ave neighs/atom = 418.164 Neighbor list builds = 133 Dangerous builds = 90 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 390149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 390149 -129.09952 -129.09952 -90.795437 -21.05753 13.01221 -264.34099 -129.09952 0 390200 -129.1028 -129.1028 -0.75756295 7.9063972 -7.3576363 -2.8214497 -129.1028 0 390300 -129.10301 -129.10301 -6.6238138 -9.5335355 -0.57731577 -9.7605902 -129.10301 0 390400 -129.10302 -129.10302 0.54658582 1.4451034 0.091929298 0.1027248 -129.10302 0 390500 -129.10302 -129.10302 0.15165364 0.19901398 0.15928083 0.096666098 -129.10302 0 390600 -129.10302 -129.10302 0.069238194 0.069342367 0.033445677 0.10492654 -129.10302 0 390700 -129.10302 -129.10302 0.0041315682 -0.076269437 -0.022848572 0.11151271 -129.10302 0 390800 -129.10302 -129.10302 -0.015375662 -0.023781865 -0.066633676 0.044288553 -129.10302 0 390900 -129.10302 -129.10302 -0.0004218443 -0.0013575888 5.0662037e-05 4.1393882e-05 -129.10302 0 390918 -129.10302 -129.10302 0.00041783229 0.00072542496 -0.0013400195 0.0018680914 -129.10302 0 Loop time of 1.95577 on 1 procs for 769 steps with 116 atoms 65.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.099516086 -129.103023554 -129.103023554 Force two-norm initial, final = 0.760113 7.97036e-06 Force max component initial, final = 0.73935 5.22534e-06 Final line search alpha, max atom move = 1 5.22534e-06 Iterations, force evaluations = 769 1537 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.371 | 1.371 | 1.371 | 0.0 | 70.10 Neigh | 0.37932 | 0.37932 | 0.37932 | 0.0 | 19.39 Comm | 0.071015 | 0.071015 | 0.071015 | 0.0 | 3.63 Output | 0.00018072 | 0.00018072 | 0.00018072 | 0.0 | 0.01 Modify | 0.00090027 | 0.00090027 | 0.00090027 | 0.0 | 0.05 Other | | 0.1333 | | | 6.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48497 ave 48497 max 48497 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48497 Ave neighs/atom = 418.078 Neighbor list builds = 158 Dangerous builds = 101 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 390918 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 390918 -129.12754 -129.12754 -44.15495 -37.411773 28.067058 -123.12013 -129.12754 0 391000 -129.12826 -129.12826 -1.3305789 -1.1968146 -1.3074072 -1.4875151 -129.12826 0 391100 -129.12827 -129.12827 0.017812397 0.0046214697 0.0057965027 0.043019218 -129.12827 0 391200 -129.12827 -129.12827 0.034790775 0.082546765 0.024531989 -0.0027064305 -129.12827 0 391300 -129.12827 -129.12827 -0.015272872 0.02749969 -0.073253468 -6.483732e-05 -129.12827 0 391400 -129.12827 -129.12827 -0.012383848 -0.0051403645 -0.022169853 -0.0098413267 -129.12827 0 391500 -129.12827 -129.12827 -0.00020599497 0.0013468944 -0.002920678 0.00095579871 -129.12827 0 391600 -129.12827 -129.12827 0.0011804252 0.00082520872 0.0013257552 0.0013903116 -129.12827 0 391700 -129.12827 -129.12827 -3.39271e-05 -3.7973066e-05 -2.6508161e-05 -3.7300073e-05 -129.12827 0 391710 -129.12827 -129.12827 2.3821846e-07 1.4444516e-07 6.2806746e-07 -5.7857234e-08 -129.12827 0 Loop time of 1.32216 on 1 procs for 792 steps with 116 atoms 92.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -129.127536795 -129.128268037 -129.128268037 Force two-norm initial, final = 0.375952 3.75122e-09 Force max component initial, final = 0.344261 1.75583e-09 Final line search alpha, max atom move = 0.5 8.77913e-10 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0058 | 1.0058 | 1.0058 | 0.0 | 76.07 Neigh | 0.14176 | 0.14176 | 0.14176 | 0.0 | 10.72 Comm | 0.046056 | 0.046056 | 0.046056 | 0.0 | 3.48 Output | 0.00020599 | 0.00020599 | 0.00020599 | 0.0 | 0.02 Modify | 0.00092697 | 0.00092697 | 0.00092697 | 0.0 | 0.07 Other | | 0.1274 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48521 ave 48521 max 48521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48521 Ave neighs/atom = 418.284 Neighbor list builds = 86 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 391710 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 391710 -129.11966 -129.11966 12.073509 -52.480606 44.86147 43.839663 -129.11966 0 391800 -129.11977 -129.11977 -0.58351156 1.2518644 -0.47893308 -2.523466 -129.11977 0 391900 -129.11977 -129.11977 -0.0010711208 0.061700444 0.018993582 -0.083907389 -129.11977 0 392000 -129.11977 -129.11977 0.0064348035 0.026343379 0.03323747 -0.040276439 -129.11977 0 392100 -129.11977 -129.11977 0.030317436 0.013391677 0.020085201 0.057475429 -129.11977 0 392200 -129.11977 -129.11977 0.0010162008 0.0016997927 0.0013377504 1.1059342e-05 -129.11977 0 392300 -129.11977 -129.11977 4.1540647e-07 -3.9797832e-08 4.913683e-07 7.9464894e-07 -129.11977 0 392400 -129.11977 -129.11977 1.0942406e-07 8.9936993e-08 1.61397e-07 7.6938176e-08 -129.11977 0 392425 -129.11977 -129.11977 -2.2007181e-10 -3.1782032e-09 -4.5012414e-09 7.0192292e-09 -129.11977 0 Loop time of 1.50308 on 1 procs for 715 steps with 116 atoms 72.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.119662288 -129.119771122 -129.119771122 Force two-norm initial, final = 0.230358 4.11518e-11 Force max component initial, final = 0.146723 1.96237e-11 Final line search alpha, max atom move = 1 1.96237e-11 Iterations, force evaluations = 715 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2348 | 1.2348 | 1.2348 | 0.0 | 82.15 Neigh | 0.051292 | 0.051292 | 0.051292 | 0.0 | 3.41 Comm | 0.040649 | 0.040649 | 0.040649 | 0.0 | 2.70 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.01 Modify | 0.00083733 | 0.00083733 | 0.00083733 | 0.0 | 0.06 Other | | 0.1753 | | | 11.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48497 ave 48497 max 48497 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48497 Ave neighs/atom = 418.078 Neighbor list builds = 48 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 392425 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 392425 -129.08103 -129.08103 67.308757 -55.489833 58.718813 198.69729 -129.08103 0 392500 -129.08275 -129.08275 -1.4860008 -2.5687368 -0.64139729 -1.2478684 -129.08275 0 392600 -129.08278 -129.08278 0.45731679 1.2260435 0.90106896 -0.75516204 -129.08278 0 392700 -129.08278 -129.08278 0.053335507 -0.27226694 0.30802327 0.1242502 -129.08278 0 392800 -129.08278 -129.08278 0.018503829 0.074292042 -0.051248241 0.032467685 -129.08278 0 392900 -129.08278 -129.08278 0.00010066239 0.0005770406 -4.411029e-05 -0.00023094315 -129.08278 0 393000 -129.08278 -129.08278 0.00016351892 0.00040170138 0.00011048135 -2.1625966e-05 -129.08278 0 393100 -129.08278 -129.08278 4.0560693e-06 8.6438058e-06 -1.3936796e-06 4.9180818e-06 -129.08278 0 393200 -129.08278 -129.08278 -9.2126091e-09 -1.837337e-08 -1.9102428e-08 9.8379708e-09 -129.08278 0 393300 -129.08278 -129.08278 -7.6875514e-10 1.0805126e-08 -6.0054732e-09 -7.1059182e-09 -129.08278 0 393335 -129.08278 -129.08278 4.7882462e-09 6.1074655e-09 5.9852895e-09 2.2719836e-09 -129.08278 0 Loop time of 1.78908 on 1 procs for 910 steps with 116 atoms 76.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.081033859 -129.082784354 -129.082784354 Force two-norm initial, final = 0.612065 2.4914e-11 Force max component initial, final = 0.555531 1.70818e-11 Final line search alpha, max atom move = 1 1.70818e-11 Iterations, force evaluations = 910 1820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4193 | 1.4193 | 1.4193 | 0.0 | 79.33 Neigh | 0.08779 | 0.08779 | 0.08779 | 0.0 | 4.91 Comm | 0.076902 | 0.076902 | 0.076902 | 0.0 | 4.30 Output | 0.00023484 | 0.00023484 | 0.00023484 | 0.0 | 0.01 Modify | 0.00099468 | 0.00099468 | 0.00099468 | 0.0 | 0.06 Other | | 0.2038 | | | 11.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48481 ave 48481 max 48481 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48481 Ave neighs/atom = 417.94 Neighbor list builds = 90 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 393335 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 393335 -129.02407 -129.02407 102.39266 -61.646205 64.674166 304.15003 -129.02407 0 393400 -129.02783 -129.02783 5.5403084 -2.9831695 14.217864 5.3862305 -129.02783 0 393500 -129.02795 -129.02795 -0.1774314 -0.14710678 -0.26239692 -0.1227905 -129.02795 0 393600 -129.02795 -129.02795 -0.017439116 -0.17433141 0.19601958 -0.074005515 -129.02795 0 393700 -129.02795 -129.02795 -0.35611376 -0.61521967 -0.49468669 0.041565084 -129.02795 0 393800 -129.02795 -129.02795 -0.0018820099 -0.00549503 -0.0018993531 0.0017483534 -129.02795 0 393900 -129.02795 -129.02795 -0.0011508729 -0.0020946363 -0.00054068312 -0.00081729916 -129.02795 0 394000 -129.02795 -129.02795 -0.0017720715 5.6754581e-05 -0.00030449024 -0.005068479 -129.02795 0 394100 -129.02795 -129.02795 -4.6353737e-07 -5.7860413e-07 -6.0794776e-07 -2.0406023e-07 -129.02795 0 394164 -129.02795 -129.02795 -1.3167119e-09 9.106452e-10 -1.500515e-09 -3.360266e-09 -129.02795 0 Loop time of 2.0128 on 1 procs for 829 steps with 116 atoms 63.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.024071876 -129.027946433 -129.027946433 Force two-norm initial, final = 0.905626 1.18684e-11 Force max component initial, final = 0.850526 9.39599e-12 Final line search alpha, max atom move = 1 9.39599e-12 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5589 | 1.5589 | 1.5589 | 0.0 | 77.45 Neigh | 0.17201 | 0.17201 | 0.17201 | 0.0 | 8.55 Comm | 0.098981 | 0.098981 | 0.098981 | 0.0 | 4.92 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.01 Modify | 0.0009129 | 0.0009129 | 0.0009129 | 0.0 | 0.05 Other | | 0.1818 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48411 ave 48411 max 48411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48411 Ave neighs/atom = 417.336 Neighbor list builds = 92 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 394164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 394164 -128.97968 -128.97968 87.909563 20.404721 -7.7059664 251.02993 -128.97968 0 394200 -128.98207 -128.98207 -9.4203475 -0.85977904 -22.778673 -4.6225901 -128.98207 0 394300 -128.9823 -128.9823 -4.7422372 0.25566672 -1.9554872 -12.526891 -128.9823 0 394400 -128.98231 -128.98231 0.28107637 0.76299632 0.084136634 -0.0039038465 -128.98231 0 394500 -128.98231 -128.98231 -0.11688619 -0.72765401 0.12730726 0.24968819 -128.98231 0 394600 -128.98231 -128.98231 -0.0011001938 0.00021577072 -0.0025075374 -0.0010088148 -128.98231 0 394700 -128.98231 -128.98231 -2.8434801e-05 -5.0508784e-05 -8.4772347e-05 4.9976728e-05 -128.98231 0 394800 -128.98231 -128.98231 -4.4399946e-07 -3.0962121e-07 -7.8718348e-07 -2.3519369e-07 -128.98231 0 394900 -128.98231 -128.98231 2.3633964e-09 4.1954797e-09 -2.5970454e-07 2.6259925e-07 -128.98231 0 394942 -128.98231 -128.98231 2.056785e-09 1.0230878e-08 -4.4780356e-09 4.1751214e-10 -128.98231 0 Loop time of 1.32824 on 1 procs for 778 steps with 116 atoms 84.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.979683271 -128.982307668 -128.982307668 Force two-norm initial, final = 0.720993 4.00502e-11 Force max component initial, final = 0.702189 2.86255e-11 Final line search alpha, max atom move = 1 2.86255e-11 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0632 | 1.0632 | 1.0632 | 0.0 | 80.05 Neigh | 0.098327 | 0.098327 | 0.098327 | 0.0 | 7.40 Comm | 0.041955 | 0.041955 | 0.041955 | 0.0 | 3.16 Output | 0.00016141 | 0.00016141 | 0.00016141 | 0.0 | 0.01 Modify | 0.00081372 | 0.00081372 | 0.00081372 | 0.0 | 0.06 Other | | 0.1238 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48427 ave 48427 max 48427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48427 Ave neighs/atom = 417.474 Neighbor list builds = 106 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 394942 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 394942 -128.91118 -128.91118 125.58131 -52.361353 54.391703 374.71358 -128.91118 0 395000 -128.91664 -128.91664 1.7020266 -10.917232 0.81518716 15.208124 -128.91664 0 395100 -128.91683 -128.91683 0.5042849 0.57971435 0.57714799 0.35599235 -128.91683 0 395200 -128.91684 -128.91684 -0.52435775 -0.82670756 0.4192172 -1.1655829 -128.91684 0 395300 -128.91684 -128.91684 -0.072035042 0.25679738 -0.24369609 -0.22920642 -128.91684 0 395400 -128.91684 -128.91684 -0.0037025735 -0.021569035 -0.017570183 0.028031498 -128.91684 0 395500 -128.91684 -128.91684 0.14921921 0.19554469 0.11501093 0.13710201 -128.91684 0 395600 -128.91684 -128.91684 0.078601214 0.08645243 0.097746009 0.051605202 -128.91684 0 395700 -128.91684 -128.91684 -0.0060053073 -0.0039505352 0.0044849036 -0.01855029 -128.91684 0 395800 -128.91684 -128.91684 -0.057241182 -0.07038583 -0.034609632 -0.066728083 -128.91684 0 395900 -128.91684 -128.91684 -0.00081834699 -0.00095204731 -0.00061324567 -0.00088974799 -128.91684 0 396000 -128.91684 -128.91684 -6.7051604e-05 0.00092406398 5.267604e-05 -0.0011778948 -128.91684 0 396100 -128.91684 -128.91684 -7.7501694e-09 -1.0392159e-08 -5.384462e-09 -7.4738868e-09 -128.91684 0 396200 -128.91684 -128.91684 1.4495821e-09 1.2046962e-08 -1.0709618e-09 -6.6272539e-09 -128.91684 0 396214 -128.91684 -128.91684 4.6403422e-09 -1.6296772e-09 3.80497e-09 1.1745734e-08 -128.91684 0 Loop time of 2.3019 on 1 procs for 1272 steps with 116 atoms 80.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.911176369 -128.916838417 -128.916838417 Force two-norm initial, final = 1.09329 3.49706e-11 Force max component initial, final = 1.04843 3.28621e-11 Final line search alpha, max atom move = 1 3.28621e-11 Iterations, force evaluations = 1272 2544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9225 | 1.9225 | 1.9225 | 0.0 | 83.52 Neigh | 0.12017 | 0.12017 | 0.12017 | 0.0 | 5.22 Comm | 0.070528 | 0.070528 | 0.070528 | 0.0 | 3.06 Output | 0.00033712 | 0.00033712 | 0.00033712 | 0.0 | 0.01 Modify | 0.0013678 | 0.0013678 | 0.0013678 | 0.0 | 0.06 Other | | 0.187 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48419 ave 48419 max 48419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48419 Ave neighs/atom = 417.405 Neighbor list builds = 138 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 396214 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 396214 -128.84891 -128.84891 125.01474 -45.233817 49.420153 370.85787 -128.84891 0 396300 -128.85421 -128.85421 3.7555821 -13.55683 4.7098277 20.113749 -128.85421 0 396400 -128.85424 -128.85424 -0.57217142 -1.1993161 -0.47162341 -0.04557478 -128.85424 0 396500 -128.85424 -128.85424 -0.024896141 -0.32959085 0.21463118 0.04027125 -128.85424 0 396600 -128.85425 -128.85425 0.03538797 0.042535362 0.049162218 0.01446633 -128.85425 0 396700 -128.85425 -128.85425 -0.001531908 -0.0022291207 -0.0013124444 -0.0010541589 -128.85425 0 396800 -128.85425 -128.85425 0.00019473816 0.00031542612 8.4573197e-05 0.00018421515 -128.85425 0 396900 -128.85425 -128.85425 -6.9896553e-05 -0.00012915716 -1.8859681e-05 -6.167282e-05 -128.85425 0 396924 -128.85425 -128.85425 -5.0278625e-08 3.5012661e-07 -1.0669018e-05 1.0168055e-05 -128.85425 0 Loop time of 1.56664 on 1 procs for 710 steps with 116 atoms 66.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.848913877 -128.854245091 -128.854245091 Force two-norm initial, final = 1.07721 1.05742e-07 Force max component initial, final = 1.03803 2.98722e-08 Final line search alpha, max atom move = 1 2.98722e-08 Iterations, force evaluations = 710 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1977 | 1.1977 | 1.1977 | 0.0 | 76.45 Neigh | 0.15419 | 0.15419 | 0.15419 | 0.0 | 9.84 Comm | 0.084874 | 0.084874 | 0.084874 | 0.0 | 5.42 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.01 Modify | 0.00073576 | 0.00073576 | 0.00073576 | 0.0 | 0.05 Other | | 0.1289 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48395 ave 48395 max 48395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48395 Ave neighs/atom = 417.198 Neighbor list builds = 96 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 396924 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 396924 -128.7943 -128.7943 108.91853 -43.246669 41.745167 328.25711 -128.7943 0 397000 -128.7985 -128.7985 -1.5227236 -2.8689267 -3.5775162 1.8782723 -128.7985 0 397100 -128.79855 -128.79855 -0.20401905 -0.32165604 -0.17878971 -0.11161141 -128.79855 0 397200 -128.79855 -128.79855 -0.14028994 -0.55391791 -0.58018854 0.71323663 -128.79855 0 397300 -128.79855 -128.79855 0.028636494 -0.24096478 0.15302688 0.17384738 -128.79855 0 397400 -128.79855 -128.79855 0.0007936372 0.0013789438 0.0023771012 -0.0013751333 -128.79855 0 397500 -128.79855 -128.79855 3.9384374e-06 1.0625627e-05 -7.2093637e-06 8.3990494e-06 -128.79855 0 397600 -128.79855 -128.79855 2.2023809e-09 2.3526269e-08 -2.4050607e-08 7.131481e-09 -128.79855 0 397609 -128.79855 -128.79855 -1.0655377e-09 -1.1269533e-08 2.168474e-08 -1.361182e-08 -128.79855 0 Loop time of 1.26116 on 1 procs for 685 steps with 116 atoms 79.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.794303922 -128.798551684 -128.798551684 Force two-norm initial, final = 0.95434 8.12296e-11 Force max component initial, final = 0.91914 6.07366e-11 Final line search alpha, max atom move = 1 6.07366e-11 Iterations, force evaluations = 685 1370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0201 | 1.0201 | 1.0201 | 0.0 | 80.88 Neigh | 0.10932 | 0.10932 | 0.10932 | 0.0 | 8.67 Comm | 0.037015 | 0.037015 | 0.037015 | 0.0 | 2.94 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.01 Modify | 0.000736 | 0.000736 | 0.000736 | 0.0 | 0.06 Other | | 0.09388 | | | 7.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48317 ave 48317 max 48317 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48317 Ave neighs/atom = 416.526 Neighbor list builds = 108 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 397609 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 397609 -128.74882 -128.74882 92.782761 -33.617113 34.589002 277.37639 -128.74882 0 397700 -128.75182 -128.75182 2.8040443 3.6759726 6.3923527 -1.6561923 -128.75182 0 397800 -128.75185 -128.75185 0.10802804 0.17750394 -0.00089650094 0.14747668 -128.75185 0 397900 -128.75185 -128.75185 0.12818977 0.17590295 0.019838372 0.18882799 -128.75185 0 398000 -128.75185 -128.75185 0.085780171 0.12306212 0.36073165 -0.22645326 -128.75185 0 398100 -128.75185 -128.75185 -0.078719959 -0.070296474 -0.066763115 -0.099100286 -128.75185 0 398200 -128.75185 -128.75185 -0.13785619 -0.12668104 -0.095120183 -0.19176735 -128.75185 0 398300 -128.75185 -128.75185 0.0014776854 0.0096201813 -0.0010720245 -0.0041151007 -128.75185 0 398400 -128.75185 -128.75185 0.00010173162 0.00014332282 7.6301568e-05 8.5570479e-05 -128.75185 0 398445 -128.75185 -128.75185 -1.5009088e-05 7.5639662e-06 3.0298433e-05 -8.2889662e-05 -128.75185 0 Loop time of 1.52551 on 1 procs for 836 steps with 116 atoms 83.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.748818234 -128.751854606 -128.751854606 Force two-norm initial, final = 0.805105 3.67338e-07 Force max component initial, final = 0.776937 2.32172e-07 Final line search alpha, max atom move = 1 2.32172e-07 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.199 | 1.199 | 1.199 | 0.0 | 78.60 Neigh | 0.12448 | 0.12448 | 0.12448 | 0.0 | 8.16 Comm | 0.051811 | 0.051811 | 0.051811 | 0.0 | 3.40 Output | 0.00018859 | 0.00018859 | 0.00018859 | 0.0 | 0.01 Modify | 0.000875 | 0.000875 | 0.000875 | 0.0 | 0.06 Other | | 0.1491 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48319 ave 48319 max 48319 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48319 Ave neighs/atom = 416.543 Neighbor list builds = 125 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 398445 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 398445 -128.7132 -128.7132 71.919954 -28.563886 26.202656 218.12109 -128.7132 0 398500 -128.71504 -128.71504 -7.0236833 -4.5416267 -3.3004574 -13.228966 -128.71504 0 398600 -128.71509 -128.71509 -0.1151533 -1.3084629 0.5741414 0.38886158 -128.71509 0 398700 -128.71509 -128.71509 -0.63212473 -0.30612476 -1.0245758 -0.56567361 -128.71509 0 398800 -128.71509 -128.71509 -0.19198347 -0.17282926 -0.19724971 -0.20587144 -128.71509 0 398900 -128.71509 -128.71509 0.0011352594 -0.00062944536 0.0077301927 -0.0036949693 -128.71509 0 399000 -128.71509 -128.71509 0.00016337584 9.1672292e-05 0.00062660987 -0.00022815464 -128.71509 0 399100 -128.71509 -128.71509 5.4816871e-05 0.0001394895 7.3245348e-06 1.7636576e-05 -128.71509 0 399200 -128.71509 -128.71509 -2.0436736e-09 2.900136e-06 2.4879419e-06 -5.3942089e-06 -128.71509 0 399300 -128.71509 -128.71509 -6.346996e-10 -2.3480568e-09 1.2973361e-09 -8.5337808e-10 -128.71509 0 399314 -128.71509 -128.71509 3.0854623e-10 1.6713521e-09 -6.5698116e-10 -8.8732234e-11 -128.71509 0 Loop time of 1.38731 on 1 procs for 869 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.713196623 -128.715092428 -128.715092428 Force two-norm initial, final = 0.633527 6.3952e-12 Force max component initial, final = 0.611144 4.68418e-12 Final line search alpha, max atom move = 1 4.68418e-12 Iterations, force evaluations = 869 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0956 | 1.0956 | 1.0956 | 0.0 | 78.97 Neigh | 0.096699 | 0.096699 | 0.096699 | 0.0 | 6.97 Comm | 0.051628 | 0.051628 | 0.051628 | 0.0 | 3.72 Output | 0.00020981 | 0.00020981 | 0.00020981 | 0.0 | 0.02 Modify | 0.00099921 | 0.00099921 | 0.00099921 | 0.0 | 0.07 Other | | 0.1422 | | | 10.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48375 ave 48375 max 48375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48375 Ave neighs/atom = 417.026 Neighbor list builds = 96 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 399314 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 399314 -128.68762 -128.68762 51.492908 -22.139893 18.959085 157.65953 -128.68762 0 399400 -128.68859 -128.68859 0.51046926 0.51138556 0.99155933 0.028462899 -128.68859 0 399500 -128.68861 -128.68861 -0.14166509 -0.82936614 -0.3592851 0.76365596 -128.68861 0 399600 -128.68861 -128.68861 -0.0014483128 0.051967719 0.22627012 -0.28258278 -128.68861 0 399700 -128.68861 -128.68861 -0.0020398234 -0.0059048306 0.0072393336 -0.0074539732 -128.68861 0 399800 -128.68861 -128.68861 0.0027582017 0.0028354935 0.0037927164 0.001646395 -128.68861 0 399900 -128.68861 -128.68861 1.8975256e-06 8.7956383e-06 2.3200509e-06 -5.4231126e-06 -128.68861 0 400000 -128.68861 -128.68861 2.2271069e-06 3.5678479e-06 7.349925e-07 2.3784803e-06 -128.68861 0 400100 -128.68861 -128.68861 -3.1697676e-09 1.0528322e-08 -6.8893203e-09 -1.3148305e-08 -128.68861 0 400126 -128.68861 -128.68861 2.0137579e-09 3.0395362e-09 5.1584591e-09 -2.1567216e-09 -128.68861 0 Loop time of 1.26875 on 1 procs for 812 steps with 116 atoms 97.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.687615255 -128.688607096 -128.688607096 Force two-norm initial, final = 0.458347 3.83395e-11 Force max component initial, final = 0.441845 1.4459e-11 Final line search alpha, max atom move = 1 1.4459e-11 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0148 | 1.0148 | 1.0148 | 0.0 | 79.98 Neigh | 0.08112 | 0.08112 | 0.08112 | 0.0 | 6.39 Comm | 0.045812 | 0.045812 | 0.045812 | 0.0 | 3.61 Output | 0.00018668 | 0.00018668 | 0.00018668 | 0.0 | 0.01 Modify | 0.00089526 | 0.00089526 | 0.00089526 | 0.0 | 0.07 Other | | 0.126 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48335 ave 48335 max 48335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48335 Ave neighs/atom = 416.681 Neighbor list builds = 82 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 400126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 400126 -128.67219 -128.67219 33.247415 -10.625102 11.567722 98.799626 -128.67219 0 400200 -128.67256 -128.67256 -0.86501184 -1.007781 -0.68473706 -0.90251741 -128.67256 0 400300 -128.67257 -128.67257 -0.21118684 -0.17241282 -0.21692622 -0.24422147 -128.67257 0 400400 -128.67257 -128.67257 -0.10667795 -0.13141261 -0.01476775 -0.1738535 -128.67257 0 400500 -128.67257 -128.67257 -0.13803628 -0.19746053 -0.038955326 -0.177693 -128.67257 0 400600 -128.67257 -128.67257 0.018331231 -0.0042314208 0.019876012 0.039349102 -128.67257 0 400660 -128.67257 -128.67257 -0.0039190182 -0.0042600412 -0.017366811 0.0098697978 -128.67257 0 Loop time of 0.983943 on 1 procs for 534 steps with 116 atoms 86.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.672190556 -128.672566376 -128.672566376 Force two-norm initial, final = 0.285685 5.76763e-05 Force max component initial, final = 0.276937 4.86846e-05 Final line search alpha, max atom move = 1 4.86846e-05 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74559 | 0.74559 | 0.74559 | 0.0 | 75.78 Neigh | 0.086281 | 0.086281 | 0.086281 | 0.0 | 8.77 Comm | 0.032052 | 0.032052 | 0.032052 | 0.0 | 3.26 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.01 Modify | 0.00062203 | 0.00062203 | 0.00062203 | 0.0 | 0.06 Other | | 0.1193 | | | 12.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48367 ave 48367 max 48367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48367 Ave neighs/atom = 416.957 Neighbor list builds = 67 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 400660 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 400660 -128.66689 -128.66689 11.23055 -4.5634277 4.6403459 33.614733 -128.66689 0 400700 -128.66694 -128.66694 -0.68328991 -1.4389963 -0.18685645 -0.42401696 -128.66694 0 400800 -128.66694 -128.66694 -0.017242438 -0.016657673 -0.013087565 -0.021982076 -128.66694 0 400900 -128.66694 -128.66694 -0.006758316 -0.0098319139 0.073946853 -0.084389887 -128.66694 0 401000 -128.66694 -128.66694 -0.0017395531 -0.0048908577 -0.0085427565 0.0082149549 -128.66694 0 401008 -128.66694 -128.66694 -0.0065126863 -0.018576374 -0.015755735 0.01479405 -128.66694 0 Loop time of 0.544573 on 1 procs for 348 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.666891417 -128.666937939 -128.666937939 Force two-norm initial, final = 0.0978724 8.1954e-05 Force max component initial, final = 0.0942335 5.20782e-05 Final line search alpha, max atom move = 1 5.20782e-05 Iterations, force evaluations = 348 696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44774 | 0.44774 | 0.44774 | 0.0 | 82.22 Neigh | 0.017894 | 0.017894 | 0.017894 | 0.0 | 3.29 Comm | 0.019656 | 0.019656 | 0.019656 | 0.0 | 3.61 Output | 0.00012541 | 0.00012541 | 0.00012541 | 0.0 | 0.02 Modify | 0.0004015 | 0.0004015 | 0.0004015 | 0.0 | 0.07 Other | | 0.05875 | | | 10.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48351 ave 48351 max 48351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48351 Ave neighs/atom = 416.819 Neighbor list builds = 18 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 401008 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 401008 -128.67165 -128.67165 -10.652001 2.6475916 -4.6791195 -29.924474 -128.67165 0 401100 -128.67168 -128.67168 -2.287609 -1.41601 -1.8224642 -3.6243529 -128.67168 0 401200 -128.67168 -128.67168 -0.49075892 -1.0872477 -1.0717693 0.68674027 -128.67168 0 401300 -128.67168 -128.67168 0.19688646 0.38018295 0.16619459 0.044281832 -128.67168 0 401400 -128.67168 -128.67168 -0.035378276 -0.063233023 0.053386554 -0.096288359 -128.67168 0 401500 -128.67168 -128.67168 0.0025159798 -0.010537387 0.022043188 -0.0039578616 -128.67168 0 401600 -128.67168 -128.67168 0.0096631936 0.0086486722 0.018203984 0.0021369248 -128.67168 0 401700 -128.67168 -128.67168 -0.022063886 -0.025139856 0.0088015859 -0.049853388 -128.67168 0 401800 -128.67168 -128.67168 0.00010838258 -0.00030237192 0.0023216569 -0.0016941372 -128.67168 0 401808 -128.67168 -128.67168 8.3396974e-05 2.8397058e-05 0.0017733227 -0.0015515288 -128.67168 0 Loop time of 1.4035 on 1 procs for 800 steps with 116 atoms 83.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.671650473 -128.671683138 -128.671683138 Force two-norm initial, final = 0.0866183 6.6589e-06 Force max component initial, final = 0.0838917 4.97126e-06 Final line search alpha, max atom move = 1 4.97126e-06 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1567 | 1.1567 | 1.1567 | 0.0 | 82.42 Neigh | 0.024835 | 0.024835 | 0.024835 | 0.0 | 1.77 Comm | 0.041235 | 0.041235 | 0.041235 | 0.0 | 2.94 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.01 Modify | 0.00090051 | 0.00090051 | 0.00090051 | 0.0 | 0.06 Other | | 0.1796 | | | 12.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48359 ave 48359 max 48359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48359 Ave neighs/atom = 416.888 Neighbor list builds = 24 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 401808 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 401808 -128.6865 -128.6865 -28.642875 12.584906 -10.240028 -88.273502 -128.6865 0 401900 -128.68682 -128.68682 0.08551482 0.088231743 1.9963585 -1.8280458 -128.68682 0 402000 -128.68682 -128.68682 0.033307529 -0.093432242 0.049457236 0.14389759 -128.68682 0 402100 -128.68682 -128.68682 0.071778295 -0.065812595 0.14920745 0.13194003 -128.68682 0 402200 -128.68682 -128.68682 0.0014776063 0.12455863 0.010371359 -0.13049717 -128.68682 0 402300 -128.68682 -128.68682 0.0044748418 0.0050141669 0.0035854138 0.0048249446 -128.68682 0 402400 -128.68682 -128.68682 0.00064453855 0.00032385282 0.0016032514 6.5114168e-06 -128.68682 0 402416 -128.68682 -128.68682 1.8065123e-06 -3.1528813e-05 0.00014024986 -0.00010330151 -128.68682 0 Loop time of 1.0711 on 1 procs for 608 steps with 116 atoms 90.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.686504067 -128.686819762 -128.686819762 Force two-norm initial, final = 0.256273 6.8649e-07 Force max component initial, final = 0.247461 3.93132e-07 Final line search alpha, max atom move = 1 3.93132e-07 Iterations, force evaluations = 608 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84849 | 0.84849 | 0.84849 | 0.0 | 79.22 Neigh | 0.058387 | 0.058387 | 0.058387 | 0.0 | 5.45 Comm | 0.053051 | 0.053051 | 0.053051 | 0.0 | 4.95 Output | 0.00015926 | 0.00015926 | 0.00015926 | 0.0 | 0.01 Modify | 0.00069547 | 0.00069547 | 0.00069547 | 0.0 | 0.06 Other | | 0.1103 | | | 10.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48406 ave 48406 max 48406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48406 Ave neighs/atom = 417.293 Neighbor list builds = 58 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 402416 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 402416 -128.71147 -128.71147 -46.011254 19.278754 -16.340208 -140.97231 -128.71147 0 402500 -128.71234 -128.71234 -0.49517674 -1.3231679 -0.53951528 0.37715293 -128.71234 0 402600 -128.71234 -128.71234 -0.0051039539 -0.52724846 0.13623077 0.37570583 -128.71234 0 402700 -128.71234 -128.71234 0.036266827 0.041673612 0.020775187 0.046351682 -128.71234 0 402800 -128.71234 -128.71234 -0.19546263 -0.14680854 -0.11137035 -0.32820899 -128.71234 0 402881 -128.71234 -128.71234 -0.0011696 -0.00012663601 -0.0023189326 -0.0010632314 -128.71234 0 Loop time of 0.97411 on 1 procs for 465 steps with 116 atoms 78.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.711473598 -128.71234368 -128.71234368 Force two-norm initial, final = 0.409524 1.02404e-05 Force max component initial, final = 0.395153 6.49912e-06 Final line search alpha, max atom move = 1 6.49912e-06 Iterations, force evaluations = 465 930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77084 | 0.77084 | 0.77084 | 0.0 | 79.13 Neigh | 0.092432 | 0.092432 | 0.092432 | 0.0 | 9.49 Comm | 0.028375 | 0.028375 | 0.028375 | 0.0 | 2.91 Output | 0.00011277 | 0.00011277 | 0.00011277 | 0.0 | 0.01 Modify | 0.00051188 | 0.00051188 | 0.00051188 | 0.0 | 0.05 Other | | 0.08184 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48478 ave 48478 max 48478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48478 Ave neighs/atom = 417.914 Neighbor list builds = 68 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 402881 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 402881 -128.74646 -128.74646 -64.729038 23.653743 -23.34185 -194.49901 -128.74646 0 402900 -128.7479 -128.7479 5.3691579 11.879222 8.2148214 -3.9865696 -128.7479 0 403000 -128.74813 -128.74813 3.6332822 -0.60532856 8.0545696 3.4506054 -128.74813 0 403100 -128.74814 -128.74814 0.03406708 0.032470519 -0.20379679 0.27352751 -128.74814 0 403200 -128.74814 -128.74814 -0.076303739 -0.060358662 -0.15290501 -0.015647542 -128.74814 0 403300 -128.74814 -128.74814 -0.010437244 -0.029217816 0.02958683 -0.031680745 -128.74814 0 403400 -128.74814 -128.74814 0.012218808 0.0022207655 0.035551351 -0.001115692 -128.74814 0 403500 -128.74814 -128.74814 0.051313484 0.003477936 0.03393904 0.11652348 -128.74814 0 403600 -128.74814 -128.74814 -0.0029521665 -0.0043642605 -0.0053084236 0.00081618467 -128.74814 0 403700 -128.74814 -128.74814 -3.4539225e-06 -7.3763295e-06 3.3327868e-07 -3.3187167e-06 -128.74814 0 403800 -128.74814 -128.74814 -6.3758813e-08 -7.8289807e-08 -8.2754753e-08 -3.0231879e-08 -128.74814 0 403844 -128.74814 -128.74814 -2.5383037e-08 3.3336818e-08 -2.9991307e-08 -7.9494623e-08 -128.74814 0 Loop time of 1.6191 on 1 procs for 963 steps with 116 atoms 85.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.746455447 -128.748143438 -128.748143438 Force two-norm initial, final = 0.564218 3.1896e-10 Force max component initial, final = 0.545101 2.22793e-10 Final line search alpha, max atom move = 1 2.22793e-10 Iterations, force evaluations = 963 1926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2742 | 1.2742 | 1.2742 | 0.0 | 78.70 Neigh | 0.14606 | 0.14606 | 0.14606 | 0.0 | 9.02 Comm | 0.051983 | 0.051983 | 0.051983 | 0.0 | 3.21 Output | 0.00023985 | 0.00023985 | 0.00023985 | 0.0 | 0.01 Modify | 0.0010142 | 0.0010142 | 0.0010142 | 0.0 | 0.06 Other | | 0.1456 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7447 ave 7447 max 7447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48462 ave 48462 max 48462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48462 Ave neighs/atom = 417.776 Neighbor list builds = 110 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 403844 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 403844 -128.79128 -128.79128 -79.594225 30.387275 -28.143915 -241.02603 -128.79128 0 403900 -128.79384 -128.79384 7.2263709 11.754507 4.6037544 5.320851 -128.79384 0 404000 -128.79396 -128.79396 -0.11550366 -0.77915744 0.65864075 -0.22599429 -128.79396 0 404100 -128.79396 -128.79396 -0.08125923 -0.058068433 0.14421641 -0.32992566 -128.79396 0 404200 -128.79396 -128.79396 -0.21647834 0.3418022 -0.46412117 -0.52711605 -128.79396 0 404300 -128.79396 -128.79396 0.0080608418 0.037834646 -0.0069721584 -0.006679962 -128.79396 0 404382 -128.79396 -128.79396 -0.00066222894 -0.0044903526 0.00087050946 0.0016331563 -128.79396 0 Loop time of 0.979751 on 1 procs for 538 steps with 116 atoms 84.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.79128023 -128.793958662 -128.793958662 Force two-norm initial, final = 0.699528 1.40486e-05 Force max component initial, final = 0.675338 1.25774e-05 Final line search alpha, max atom move = 1 1.25774e-05 Iterations, force evaluations = 538 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72952 | 0.72952 | 0.72952 | 0.0 | 74.46 Neigh | 0.12718 | 0.12718 | 0.12718 | 0.0 | 12.98 Comm | 0.045285 | 0.045285 | 0.045285 | 0.0 | 4.62 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.01 Modify | 0.00056195 | 0.00056195 | 0.00056195 | 0.0 | 0.06 Other | | 0.07709 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48462 ave 48462 max 48462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48462 Ave neighs/atom = 417.776 Neighbor list builds = 112 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 404382 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 404382 -128.84515 -128.84515 -92.637219 37.377629 -32.975552 -282.31373 -128.84515 0 404400 -128.84836 -128.84836 0.8086584 -2.4824628 -2.3270253 7.2354634 -128.84836 0 404500 -128.84887 -128.84887 -0.23709573 -0.90453365 0.94723017 -0.75398371 -128.84887 0 404600 -128.8489 -128.8489 -0.23736632 -0.2070548 -0.26512849 -0.23991567 -128.8489 0 404700 -128.8489 -128.8489 -0.027239221 0.11869527 -0.17705717 -0.02335576 -128.8489 0 404800 -128.8489 -128.8489 0.02718635 0.0063253772 0.052883373 0.022350299 -128.8489 0 404900 -128.8489 -128.8489 0.00065892123 0.0022601586 0.0020588008 -0.0023421956 -128.8489 0 405000 -128.8489 -128.8489 0.00011679687 -9.213429e-06 0.00038040924 -2.0805215e-05 -128.8489 0 405100 -128.8489 -128.8489 -3.3070442e-08 -2.1241105e-06 -2.131492e-06 4.1563912e-06 -128.8489 0 405124 -128.8489 -128.8489 3.7945272e-07 4.0483252e-06 -1.0056871e-06 -1.9042799e-06 -128.8489 0 Loop time of 1.34845 on 1 procs for 742 steps with 116 atoms 86.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.845150619 -128.848900083 -128.848900083 Force two-norm initial, final = 0.819962 1.30176e-08 Force max component initial, final = 0.790793 1.13352e-08 Final line search alpha, max atom move = 1 1.13352e-08 Iterations, force evaluations = 742 1484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98048 | 0.98048 | 0.98048 | 0.0 | 72.71 Neigh | 0.20502 | 0.20502 | 0.20502 | 0.0 | 15.20 Comm | 0.045743 | 0.045743 | 0.045743 | 0.0 | 3.39 Output | 0.00036192 | 0.00036192 | 0.00036192 | 0.0 | 0.03 Modify | 0.00083327 | 0.00083327 | 0.00083327 | 0.0 | 0.06 Other | | 0.116 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48486 ave 48486 max 48486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48486 Ave neighs/atom = 417.983 Neighbor list builds = 170 Dangerous builds = 126 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 405124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 405124 -128.90629 -128.90629 -105.62557 39.66379 -41.215572 -315.32492 -128.90629 0 405200 -128.91088 -128.91088 -3.6218993 -6.3039967 1.5372317 -6.0989328 -128.91088 0 405300 -128.91101 -128.91101 -0.12701884 -0.50510918 -0.011391509 0.13544417 -128.91101 0 405400 -128.91101 -128.91101 -0.093167338 -0.0098125706 -0.16820392 -0.10148553 -128.91101 0 405500 -128.91101 -128.91101 -0.050136518 -0.035996901 0.0064974554 -0.12091011 -128.91101 0 405600 -128.91101 -128.91101 0.015739801 0.024003225 0.10343155 -0.080215377 -128.91101 0 405665 -128.91101 -128.91101 -0.011154858 0.0092839424 -0.0029583034 -0.039790214 -128.91101 0 Loop time of 0.959435 on 1 procs for 541 steps with 116 atoms 88.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.906293458 -128.911014972 -128.911014972 Force two-norm initial, final = 0.916273 0.000127174 Force max component initial, final = 0.882967 0.000111425 Final line search alpha, max atom move = 1 0.000111425 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67045 | 0.67045 | 0.67045 | 0.0 | 69.88 Neigh | 0.17179 | 0.17179 | 0.17179 | 0.0 | 17.91 Comm | 0.034036 | 0.034036 | 0.034036 | 0.0 | 3.55 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.01 Modify | 0.00058246 | 0.00058246 | 0.00058246 | 0.0 | 0.06 Other | | 0.08246 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48494 ave 48494 max 48494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48494 Ave neighs/atom = 418.052 Neighbor list builds = 127 Dangerous builds = 88 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 405665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 405665 -128.97142 -128.97142 -110.18443 41.693479 -46.348307 -325.89846 -128.97142 0 405700 -128.97615 -128.97615 5.4840559 8.6625533 -0.48321506 8.2728294 -128.97615 0 405800 -128.9765 -128.9765 4.7138702 3.9263505 8.2826986 1.9325614 -128.9765 0 405900 -128.97655 -128.97655 -0.13835225 -0.77628224 0.40965936 -0.048433868 -128.97655 0 406000 -128.97655 -128.97655 0.51787135 0.0461943 0.11477354 1.3926462 -128.97655 0 406100 -128.97655 -128.97655 0.0083912893 -0.014534383 -0.0060897835 0.045798035 -128.97655 0 406200 -128.97655 -128.97655 -0.0017213729 0.04701333 -0.016152636 -0.036024813 -128.97655 0 406300 -128.97655 -128.97655 0.00010470524 -0.001773226 0.00051116263 0.0015761791 -128.97655 0 406400 -128.97655 -128.97655 -2.7121397e-05 -7.5182596e-05 -6.9358299e-05 6.3176705e-05 -128.97655 0 406480 -128.97655 -128.97655 7.0183536e-06 1.179834e-05 1.7642097e-05 -8.3853759e-06 -128.97655 0 Loop time of 1.42425 on 1 procs for 815 steps with 116 atoms 88.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.971415887 -128.976546715 -128.976546715 Force two-norm initial, final = 0.94869 6.39673e-08 Force max component initial, final = 0.912233 4.93674e-08 Final line search alpha, max atom move = 1 4.93674e-08 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1041 | 1.1041 | 1.1041 | 0.0 | 77.52 Neigh | 0.13756 | 0.13756 | 0.13756 | 0.0 | 9.66 Comm | 0.049981 | 0.049981 | 0.049981 | 0.0 | 3.51 Output | 0.0001936 | 0.0001936 | 0.0001936 | 0.0 | 0.01 Modify | 0.00085235 | 0.00085235 | 0.00085235 | 0.0 | 0.06 Other | | 0.1315 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48483 ave 48483 max 48483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48483 Ave neighs/atom = 417.957 Neighbor list builds = 144 Dangerous builds = 98 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 406480 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 406480 -129.03426 -129.03426 -102.97513 43.675333 -47.632847 -304.96786 -129.03426 0 406500 -129.03826 -129.03826 11.229653 8.8118423 9.8618836 15.015233 -129.03826 0 406600 -129.03879 -129.03879 2.9770683 3.5075063 7.9698419 -2.5461434 -129.03879 0 406700 -129.03884 -129.03884 0.031840669 0.0015372308 -0.027035779 0.12102055 -129.03884 0 406800 -129.03885 -129.03885 -0.099059281 -0.11348914 0.0096388104 -0.19332751 -129.03885 0 406900 -129.03885 -129.03885 -0.011739775 -0.022545277 0.049908381 -0.062582431 -129.03885 0 407000 -129.03885 -129.03885 -2.3775108e-05 -3.894962e-07 8.443512e-05 -0.00015537095 -129.03885 0 407100 -129.03885 -129.03885 0.00010253304 9.8157896e-05 -4.7699766e-05 0.00025714099 -129.03885 0 407200 -129.03885 -129.03885 -1.5381035e-06 -1.5610458e-06 -1.5366136e-06 -1.5166512e-06 -129.03885 0 407202 -129.03885 -129.03885 6.8864561e-10 1.5179909e-06 -1.3219552e-06 -1.9396972e-07 -129.03885 0 Loop time of 1.37296 on 1 procs for 722 steps with 116 atoms 85.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.034263948 -129.038845831 -129.038845831 Force two-norm initial, final = 0.891412 7.56459e-09 Force max component initial, final = 0.853321 4.24532e-09 Final line search alpha, max atom move = 1 4.24532e-09 Iterations, force evaluations = 722 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0198 | 1.0198 | 1.0198 | 0.0 | 74.28 Neigh | 0.19034 | 0.19034 | 0.19034 | 0.0 | 13.86 Comm | 0.045327 | 0.045327 | 0.045327 | 0.0 | 3.30 Output | 0.000211 | 0.000211 | 0.000211 | 0.0 | 0.02 Modify | 0.000808 | 0.000808 | 0.000808 | 0.0 | 0.06 Other | | 0.1165 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48515 ave 48515 max 48515 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48515 Ave neighs/atom = 418.233 Neighbor list builds = 173 Dangerous builds = 136 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 407202 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 407202 -129.08539 -129.08539 -84.611534 40.393983 -47.37903 -246.84955 -129.08539 0 407300 -129.0883 -129.0883 0.51761792 0.2860255 0.53383995 0.73298831 -129.0883 0 407400 -129.08833 -129.08833 -0.025938444 -0.0061016538 0.72350392 -0.7952176 -129.08833 0 407500 -129.08833 -129.08833 0.11552061 0.09393502 0.29475038 -0.042123577 -129.08833 0 407600 -129.08833 -129.08833 -0.012834283 -0.0064835485 -0.016870478 -0.015148822 -129.08833 0 407700 -129.08833 -129.08833 0.0073075235 0.019425006 -0.0058754183 0.0083729824 -129.08833 0 407800 -129.08833 -129.08833 0.0074596776 0.021564815 -0.0066216211 0.0074358392 -129.08833 0 407900 -129.08833 -129.08833 -0.0043193935 -0.0079675208 -0.0012460582 -0.0037446014 -129.08833 0 408000 -129.08833 -129.08833 -1.4905446e-05 0.00074439818 -0.00044043347 -0.00034868105 -129.08833 0 408026 -129.08833 -129.08833 -0.0001099533 7.3966857e-05 -0.0002557828 -0.00014804395 -129.08833 0 Loop time of 1.37536 on 1 procs for 824 steps with 116 atoms 88.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.085389441 -129.08832645 -129.08832645 Force two-norm initial, final = 0.727297 8.69268e-07 Force max component initial, final = 0.690464 7.15326e-07 Final line search alpha, max atom move = 1 7.15326e-07 Iterations, force evaluations = 824 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0651 | 1.0651 | 1.0651 | 0.0 | 77.44 Neigh | 0.11002 | 0.11002 | 0.11002 | 0.0 | 8.00 Comm | 0.06112 | 0.06112 | 0.06112 | 0.0 | 4.44 Output | 0.00018883 | 0.00018883 | 0.00018883 | 0.0 | 0.01 Modify | 0.0014975 | 0.0014975 | 0.0014975 | 0.0 | 0.11 Other | | 0.1374 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48571 ave 48571 max 48571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48571 Ave neighs/atom = 418.716 Neighbor list builds = 116 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 408026 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 408026 -129.11293 -129.11293 -43.398497 37.577983 -39.775979 -127.99749 -129.11293 0 408100 -129.1137 -129.1137 -2.3868909 -7.1672208 1.3809236 -1.3743756 -129.1137 0 408200 -129.11373 -129.11373 2.085389 0.95542797 4.3454583 0.95528082 -129.11373 0 408300 -129.11373 -129.11373 -0.53576743 0.32192166 -1.8934709 -0.035753069 -129.11373 0 408400 -129.11373 -129.11373 0.051841638 0.2599409 -0.099704947 -0.0047110351 -129.11373 0 408500 -129.11373 -129.11373 0.0022261282 0.0027492873 0.0053985311 -0.0014694338 -129.11373 0 408600 -129.11373 -129.11373 0.0006849359 0.00042441111 0.0011532931 0.00047710352 -129.11373 0 408700 -129.11373 -129.11373 2.756684e-05 3.5744205e-05 -0.00012912913 0.00017608545 -129.11373 0 408800 -129.11373 -129.11373 1.2400714e-09 -2.2933369e-08 3.6472061e-09 2.3006377e-08 -129.11373 0 408855 -129.11373 -129.11373 1.1053397e-09 -2.1150927e-09 4.2513337e-10 5.0059783e-09 -129.11373 0 Loop time of 1.86889 on 1 procs for 829 steps with 116 atoms 75.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.11292998 -129.113732388 -129.113732388 Force two-norm initial, final = 0.397119 1.87714e-11 Force max component initial, final = 0.357926 1.3999e-11 Final line search alpha, max atom move = 1 1.3999e-11 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.221 | 1.221 | 1.221 | 0.0 | 65.33 Neigh | 0.41075 | 0.41075 | 0.41075 | 0.0 | 21.98 Comm | 0.078262 | 0.078262 | 0.078262 | 0.0 | 4.19 Output | 0.00017333 | 0.00017333 | 0.00017333 | 0.0 | 0.01 Modify | 0.00091457 | 0.00091457 | 0.00091457 | 0.0 | 0.05 Other | | 0.1578 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48659 ave 48659 max 48659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48659 Ave neighs/atom = 419.474 Neighbor list builds = 204 Dangerous builds = 144 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 408855 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 408855 -129.10677 -129.10677 13.98934 31.737536 -24.66975 34.900232 -129.10677 0 408900 -129.10682 -129.10682 0.50481297 0.39220493 0.60545769 0.51677629 -129.10682 0 409000 -129.10682 -129.10682 -0.17818113 0.14114056 -0.39279442 -0.28288954 -129.10682 0 409100 -129.10682 -129.10682 0.19909479 0.397862 -0.050568521 0.24999088 -129.10682 0 409200 -129.10682 -129.10682 0.05284029 -0.16023041 -0.040432538 0.35918382 -129.10682 0 409300 -129.10682 -129.10682 -0.036309556 -0.00044734505 -0.063387409 -0.045093913 -129.10682 0 409400 -129.10682 -129.10682 -0.0151803 -0.042887061 0.016301355 -0.018955196 -129.10682 0 409500 -129.10682 -129.10682 -0.025304889 0.0035717639 -0.053344756 -0.026141675 -129.10682 0 409558 -129.10682 -129.10682 -0.0043935038 -0.038420241 0.025796051 -0.00055632173 -129.10682 0 Loop time of 1.37095 on 1 procs for 703 steps with 116 atoms 73.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.106767046 -129.106823201 -129.106823201 Force two-norm initial, final = 0.150256 0.000135091 Force max component initial, final = 0.0975802 0.000107421 Final line search alpha, max atom move = 1 0.000107421 Iterations, force evaluations = 703 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1456 | 1.1456 | 1.1456 | 0.0 | 83.56 Neigh | 0.019373 | 0.019373 | 0.019373 | 0.0 | 1.41 Comm | 0.048244 | 0.048244 | 0.048244 | 0.0 | 3.52 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.01 Modify | 0.00078154 | 0.00078154 | 0.00078154 | 0.0 | 0.06 Other | | 0.1568 | | | 11.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7447 ave 7447 max 7447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48628 ave 48628 max 48628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48628 Ave neighs/atom = 419.207 Neighbor list builds = 20 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 409558 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 409558 -129.06529 -129.06529 73.261531 18.541957 -8.6625789 209.90521 -129.06529 0 409600 -129.06704 -129.06704 14.310317 22.960095 -1.8713466 21.842203 -129.06704 0 409700 -129.0672 -129.0672 0.082565254 0.088265642 0.2862289 -0.12679878 -129.0672 0 409800 -129.06721 -129.06721 0.50053387 0.52931317 0.15340098 0.81888744 -129.06721 0 409900 -129.06721 -129.06721 -0.043117291 -0.099075645 -0.074644867 0.044368639 -129.06721 0 410000 -129.06721 -129.06721 0.2170327 0.22050506 0.16973369 0.26085936 -129.06721 0 410100 -129.06721 -129.06721 0.014594675 0.017455486 0.017369224 0.0089593165 -129.06721 0 410200 -129.06721 -129.06721 0.0007160342 0.041937069 -0.0086398465 -0.03114912 -129.06721 0 410300 -129.06721 -129.06721 0.0014305642 0.0064672353 0.012712569 -0.014888111 -129.06721 0 410400 -129.06721 -129.06721 -4.811986e-05 -5.6973808e-05 -5.5423311e-05 -3.196246e-05 -129.06721 0 410500 -129.06721 -129.06721 -4.2507095e-07 -1.0970988e-06 -1.8380926e-06 1.6599786e-06 -129.06721 0 410600 -129.06721 -129.06721 5.8655997e-09 -5.3696169e-08 3.1632411e-08 3.9660556e-08 -129.06721 0 410670 -129.06721 -129.06721 6.1995797e-09 3.0010626e-09 8.6077777e-09 6.9898987e-09 -129.06721 0 Loop time of 2.45439 on 1 procs for 1112 steps with 116 atoms 68.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.065285978 -129.067207438 -129.067207438 Force two-norm initial, final = 0.603654 3.30095e-11 Force max component initial, final = 0.586914 2.40734e-11 Final line search alpha, max atom move = 1 2.40734e-11 Iterations, force evaluations = 1112 2224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9011 | 1.9011 | 1.9011 | 0.0 | 77.46 Neigh | 0.20977 | 0.20977 | 0.20977 | 0.0 | 8.55 Comm | 0.074395 | 0.074395 | 0.074395 | 0.0 | 3.03 Output | 0.00026536 | 0.00026536 | 0.00026536 | 0.0 | 0.01 Modify | 0.0012217 | 0.0012217 | 0.0012217 | 0.0 | 0.05 Other | | 0.2676 | | | 10.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48604 ave 48604 max 48604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48604 Ave neighs/atom = 419 Neighbor list builds = 120 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 410670 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 410670 -128.99754 -128.99754 122.86162 4.5913038 7.0102277 356.98333 -128.99754 0 410700 -129.00235 -129.00235 -13.182103 -0.27155006 -28.879309 -10.39545 -129.00235 0 410800 -129.00285 -129.00285 -1.2845579 0.12812857 0.13751356 -4.1193157 -129.00285 0 410900 -129.00286 -129.00286 0.46715868 1.2081964 -0.034121825 0.22740144 -129.00286 0 411000 -129.00287 -129.00287 -0.058941874 0.66917949 -0.48163974 -0.36436537 -129.00287 0 411100 -129.00287 -129.00287 0.15358003 0.13733638 0.068873286 0.25453043 -129.00287 0 411200 -129.00287 -129.00287 -0.042408696 -0.13129889 -0.00030766357 0.0043804687 -129.00287 0 411300 -129.00287 -129.00287 -0.051494053 -0.18320954 -0.034450101 0.063177484 -129.00287 0 411400 -129.00287 -129.00287 0.021035815 0.094348666 0.15563475 -0.18687597 -129.00287 0 411500 -129.00287 -129.00287 -8.4866427e-06 0.00030709082 0.00069874862 -0.0010312994 -129.00287 0 411600 -129.00287 -129.00287 -2.6222233e-05 -3.369429e-05 -2.5476398e-05 -1.9496012e-05 -129.00287 0 411700 -129.00287 -129.00287 7.8516864e-06 7.658734e-06 8.9009286e-06 6.9953966e-06 -129.00287 0 411800 -129.00287 -129.00287 3.0094007e-10 -1.0961888e-09 8.6589009e-10 1.1331189e-09 -129.00287 0 411859 -129.00287 -129.00287 3.326245e-09 -1.00212e-09 1.0388728e-08 5.9212695e-10 -129.00287 0 Loop time of 2.1216 on 1 procs for 1189 steps with 116 atoms 93.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.997543474 -129.00286584 -129.00286584 Force two-norm initial, final = 1.02232 2.96364e-11 Force max component initial, final = 0.998366 2.90634e-11 Final line search alpha, max atom move = 1 2.90634e-11 Iterations, force evaluations = 1189 2378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6562 | 1.6562 | 1.6562 | 0.0 | 78.06 Neigh | 0.16786 | 0.16786 | 0.16786 | 0.0 | 7.91 Comm | 0.073256 | 0.073256 | 0.073256 | 0.0 | 3.45 Output | 0.00028968 | 0.00028968 | 0.00028968 | 0.0 | 0.01 Modify | 0.0014491 | 0.0014491 | 0.0014491 | 0.0 | 0.07 Other | | 0.2226 | | | 10.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48451 ave 48451 max 48451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48451 Ave neighs/atom = 417.681 Neighbor list builds = 136 Dangerous builds = 92 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 411859 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 411859 -128.91736 -128.91736 150.0056 -13.367112 16.56874 446.81519 -128.91736 0 411900 -128.92486 -128.92486 33.568561 37.362826 10.067142 53.275717 -128.92486 0 412000 -128.92527 -128.92527 -0.47149883 -0.58858319 -0.67895363 -0.14695966 -128.92527 0 412100 -128.92532 -128.92532 0.0092054542 -0.038140612 -0.020410636 0.08616761 -128.92532 0 412200 -128.92532 -128.92532 -0.35203948 -0.53524874 -0.15578656 -0.36508314 -128.92532 0 412300 -128.92532 -128.92532 -0.0037117417 -0.012643466 -0.014935482 0.016443724 -128.92532 0 412400 -128.92532 -128.92532 -0.0029948407 -0.018614043 0.000174706 0.009454815 -128.92532 0 412500 -128.92532 -128.92532 -0.0058484453 -0.0276561 -0.0054128715 0.015523636 -128.92532 0 412600 -128.92532 -128.92532 2.1638706e-05 -7.1607861e-05 0.00010030674 3.6217242e-05 -128.92532 0 412700 -128.92532 -128.92532 9.3060462e-07 -1.134864e-06 3.2027266e-06 7.2395129e-07 -128.92532 0 412800 -128.92532 -128.92532 2.8240133e-07 4.7100453e-09 5.6554615e-07 2.7694778e-07 -128.92532 0 412887 -128.92532 -128.92532 -4.2918511e-09 -5.050936e-09 -5.8187569e-09 -2.0058604e-09 -128.92532 0 Loop time of 2.04984 on 1 procs for 1028 steps with 116 atoms 76.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.917364279 -128.925323762 -128.925323762 Force two-norm initial, final = 1.28054 3.39792e-11 Force max component initial, final = 1.25004 1.62851e-11 Final line search alpha, max atom move = 1 1.62851e-11 Iterations, force evaluations = 1028 2056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5886 | 1.5886 | 1.5886 | 0.0 | 77.50 Neigh | 0.14866 | 0.14866 | 0.14866 | 0.0 | 7.25 Comm | 0.087113 | 0.087113 | 0.087113 | 0.0 | 4.25 Output | 0.00023532 | 0.00023532 | 0.00023532 | 0.0 | 0.01 Modify | 0.0011027 | 0.0011027 | 0.0011027 | 0.0 | 0.05 Other | | 0.2241 | | | 10.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48427 ave 48427 max 48427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48427 Ave neighs/atom = 417.474 Neighbor list builds = 158 Dangerous builds = 108 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 412887 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 412887 -128.83565 -128.83565 161.97688 -19.416245 21.95596 483.39094 -128.83565 0 412900 -128.84289 -128.84289 -12.644258 -7.3846437 -16.596273 -13.951858 -128.84289 0 413000 -128.84453 -128.84453 -4.4906215 -6.3674845 -0.56163815 -6.5427418 -128.84453 0 413100 -128.84461 -128.84461 1.2493969 0.83997993 1.9918328 0.91637784 -128.84461 0 413200 -128.84461 -128.84461 0.043271518 0.37609087 -0.2963112 0.050034878 -128.84461 0 413300 -128.84461 -128.84461 -0.020908957 -0.02764585 0.053938803 -0.089019824 -128.84461 0 413400 -128.84461 -128.84461 -0.0014356814 -0.0023035907 -0.0029679478 0.00096449441 -128.84461 0 413500 -128.84461 -128.84461 8.4203725e-05 0.00011910463 -1.057091e-05 0.00014407745 -128.84461 0 413600 -128.84461 -128.84461 1.8899453e-07 -5.9621362e-06 -6.34105e-06 1.287017e-05 -128.84461 0 413623 -128.84461 -128.84461 -1.7959552e-09 -2.1381962e-08 -2.3737861e-08 3.9731958e-08 -128.84461 0 Loop time of 1.34512 on 1 procs for 736 steps with 116 atoms 84.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.83565205 -128.84461234 -128.84461234 Force two-norm initial, final = 1.3857 7.42199e-10 Force max component initial, final = 1.35296 1.89361e-10 Final line search alpha, max atom move = 1 1.89361e-10 Iterations, force evaluations = 736 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9731 | 0.9731 | 0.9731 | 0.0 | 72.34 Neigh | 0.19334 | 0.19334 | 0.19334 | 0.0 | 14.37 Comm | 0.054875 | 0.054875 | 0.054875 | 0.0 | 4.08 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.01 Modify | 0.00079775 | 0.00079775 | 0.00079775 | 0.0 | 0.06 Other | | 0.1228 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48427 ave 48427 max 48427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48427 Ave neighs/atom = 417.474 Neighbor list builds = 152 Dangerous builds = 95 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 413623 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 413623 -128.7591 -128.7591 154.7404 -28.561806 22.761566 470.02143 -128.7591 0 413700 -128.76735 -128.76735 -2.093774 2.914963 -2.0604176 -7.1358674 -128.76735 0 413800 -128.76748 -128.76748 0.29629248 0.26679888 0.28776872 0.33430984 -128.76748 0 413900 -128.76749 -128.76749 -0.42241982 -0.10805308 0.66254669 -1.8217531 -128.76749 0 414000 -128.76749 -128.76749 0.12549328 0.087349272 -0.042208002 0.33133858 -128.76749 0 414100 -128.76749 -128.76749 -0.019352499 0.0016624461 -0.027057847 -0.032662097 -128.76749 0 414200 -128.76749 -128.76749 -0.0011080528 -0.0020735294 -8.9807523e-05 -0.0011608216 -128.76749 0 414300 -128.76749 -128.76749 -0.002305657 -0.0044076152 0.0043004854 -0.0068098413 -128.76749 0 414317 -128.76749 -128.76749 0.00061592114 0.00041599689 0.0015435439 -0.0001117774 -128.76749 0 Loop time of 1.39443 on 1 procs for 694 steps with 116 atoms 78.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.759104513 -128.767489538 -128.767489538 Force two-norm initial, final = 1.34896 6.01363e-06 Force max component initial, final = 1.31617 4.3241e-06 Final line search alpha, max atom move = 1 4.3241e-06 Iterations, force evaluations = 694 1388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0679 | 1.0679 | 1.0679 | 0.0 | 76.58 Neigh | 0.12042 | 0.12042 | 0.12042 | 0.0 | 8.64 Comm | 0.041246 | 0.041246 | 0.041246 | 0.0 | 2.96 Output | 0.00019431 | 0.00019431 | 0.00019431 | 0.0 | 0.01 Modify | 0.00084424 | 0.00084424 | 0.00084424 | 0.0 | 0.06 Other | | 0.1639 | | | 11.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48407 ave 48407 max 48407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48407 Ave neighs/atom = 417.302 Neighbor list builds = 126 Dangerous builds = 81 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 414317 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 414317 -128.69098 -128.69098 141.69138 -31.324275 20.829366 435.56905 -128.69098 0 414400 -128.69791 -128.69791 -1.7286397 4.2055081 7.4266421 -16.818069 -128.69791 0 414500 -128.69802 -128.69802 -0.17644082 -0.08872168 -0.15208416 -0.28851661 -128.69802 0 414600 -128.69802 -128.69802 -0.24870602 0.014717967 -0.78340211 0.022566074 -128.69802 0 414700 -128.69803 -128.69803 0.04252507 0.063877394 0.0073923768 0.05630544 -128.69803 0 414800 -128.69803 -128.69803 -0.00088904739 -0.037836098 0.038959916 -0.0037909596 -128.69803 0 414900 -128.69803 -128.69803 -0.0074601286 0.034954523 -0.016674779 -0.04066013 -128.69803 0 415000 -128.69803 -128.69803 0.01657745 -0.0050124991 0.087094937 -0.032350087 -128.69803 0 415100 -128.69803 -128.69803 0.0016804094 0.019681456 0.002064842 -0.01670507 -128.69803 0 415200 -128.69803 -128.69803 0.00017909993 0.00030286606 0.00023263648 1.797256e-06 -128.69803 0 415300 -128.69803 -128.69803 1.535469e-06 -2.6708507e-05 4.4855118e-05 -1.3540204e-05 -128.69803 0 415400 -128.69803 -128.69803 7.7143068e-08 1.1960405e-07 1.2128238e-07 -9.4572262e-09 -128.69803 0 415407 -128.69803 -128.69803 -3.1820825e-09 -3.0806751e-09 -1.7052799e-08 1.0587226e-08 -128.69803 0 Loop time of 1.95313 on 1 procs for 1090 steps with 116 atoms 90.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.690977318 -128.698025254 -128.698025254 Force two-norm initial, final = 1.25032 4.65006e-10 Force max component initial, final = 1.22028 1.0305e-10 Final line search alpha, max atom move = 1 1.0305e-10 Iterations, force evaluations = 1090 2180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5581 | 1.5581 | 1.5581 | 0.0 | 79.77 Neigh | 0.1491 | 0.1491 | 0.1491 | 0.0 | 7.63 Comm | 0.065042 | 0.065042 | 0.065042 | 0.0 | 3.33 Output | 0.0002799 | 0.0002799 | 0.0002799 | 0.0 | 0.01 Modify | 0.0012457 | 0.0012457 | 0.0012457 | 0.0 | 0.06 Other | | 0.1794 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48367 ave 48367 max 48367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48367 Ave neighs/atom = 416.957 Neighbor list builds = 126 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 415407 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 415407 -128.63269 -128.63269 121.56649 -31.070083 20.22661 375.54293 -128.63269 0 415500 -128.63805 -128.63805 0.71910663 1.3762865 0.13126824 0.64976518 -128.63805 0 415600 -128.63807 -128.63807 0.099177008 1.5284711 -2.7928452 1.5619051 -128.63807 0 415700 -128.63807 -128.63807 -0.24228245 -0.46406845 -0.52153236 0.25875345 -128.63807 0 415800 -128.63807 -128.63807 -0.039225899 -0.057402642 -0.024251023 -0.036024033 -128.63807 0 415900 -128.63807 -128.63807 -0.093214037 -0.074547147 -0.13542277 -0.069672198 -128.63807 0 416000 -128.63807 -128.63807 -0.0085859092 -0.032982935 0.008125007 -0.00089979927 -128.63807 0 416100 -128.63807 -128.63807 0.052779819 0.044197729 0.030344232 0.083797495 -128.63807 0 416200 -128.63807 -128.63807 -0.0024585137 -0.0040692893 -0.0014554818 -0.00185077 -128.63807 0 416300 -128.63807 -128.63807 -8.1290398e-06 -2.0885637e-06 -1.2652817e-05 -9.6457392e-06 -128.63807 0 416400 -128.63807 -128.63807 -2.9654811e-07 -2.1014305e-06 -9.3062899e-06 1.0518076e-05 -128.63807 0 416500 -128.63807 -128.63807 4.0541897e-08 1.1018477e-07 1.1573636e-07 -1.0429544e-07 -128.63807 0 416530 -128.63807 -128.63807 1.2592341e-08 1.2250385e-08 1.5660847e-08 9.8657917e-09 -128.63807 0 Loop time of 2.15005 on 1 procs for 1123 steps with 116 atoms 84.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.632686918 -128.63806886 -128.63806886 Force two-norm initial, final = 1.0797 7.27318e-11 Force max component initial, final = 1.05259 4.39108e-11 Final line search alpha, max atom move = 1 4.39108e-11 Iterations, force evaluations = 1123 2246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7176 | 1.7176 | 1.7176 | 0.0 | 79.89 Neigh | 0.11214 | 0.11214 | 0.11214 | 0.0 | 5.22 Comm | 0.066237 | 0.066237 | 0.066237 | 0.0 | 3.08 Output | 0.00027394 | 0.00027394 | 0.00027394 | 0.0 | 0.01 Modify | 0.0014098 | 0.0014098 | 0.0014098 | 0.0 | 0.07 Other | | 0.2524 | | | 11.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48303 ave 48303 max 48303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48303 Ave neighs/atom = 416.405 Neighbor list builds = 106 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 416530 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 416530 -128.58453 -128.58453 101.18146 -29.011198 17.743098 314.81248 -128.58453 0 416600 -128.58823 -128.58823 -3.5335692 -2.6432662 -5.7968074 -2.1606339 -128.58823 0 416700 -128.58831 -128.58831 -0.80968604 -0.68907979 -0.62886397 -1.1111143 -128.58831 0 416800 -128.58831 -128.58831 -0.18413237 0.0098206814 -0.38549562 -0.17672218 -128.58831 0 416900 -128.58831 -128.58831 -0.0061362915 -0.017891878 0.00046888622 -0.00098588281 -128.58831 0 417000 -128.58831 -128.58831 -0.00016377403 -0.016451214 0.0044497174 0.011510174 -128.58831 0 417100 -128.58831 -128.58831 5.7207619e-06 0.00013866316 0.00021946504 -0.00034096591 -128.58831 0 417200 -128.58831 -128.58831 1.5163949e-06 -1.5735343e-05 -5.8202388e-06 2.6104766e-05 -128.58831 0 417300 -128.58831 -128.58831 1.4710811e-08 1.1017381e-08 3.4622375e-08 -1.5073238e-09 -128.58831 0 417329 -128.58831 -128.58831 3.3157387e-09 4.6236129e-09 2.68169e-09 2.6419133e-09 -128.58831 0 Loop time of 2.13006 on 1 procs for 799 steps with 116 atoms 64.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.58453451 -128.588312977 -128.588312977 Force two-norm initial, final = 0.90585 2.46213e-11 Force max component initial, final = 0.88273 1.29696e-11 Final line search alpha, max atom move = 1 1.29696e-11 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6882 | 1.6882 | 1.6882 | 0.0 | 79.25 Neigh | 0.14977 | 0.14977 | 0.14977 | 0.0 | 7.03 Comm | 0.10025 | 0.10025 | 0.10025 | 0.0 | 4.71 Output | 0.00020313 | 0.00020313 | 0.00020313 | 0.0 | 0.01 Modify | 0.00093365 | 0.00093365 | 0.00093365 | 0.0 | 0.04 Other | | 0.1907 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7447 ave 7447 max 7447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48303 ave 48303 max 48303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48303 Ave neighs/atom = 416.405 Neighbor list builds = 120 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 417329 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 417329 -128.54633 -128.54633 80.197065 -23.250672 12.907402 250.93446 -128.54633 0 417400 -128.54868 -128.54868 1.840771 -1.8655656 4.3840359 3.0038428 -128.54868 0 417500 -128.54875 -128.54875 0.47223779 0.47692213 0.45875857 0.48103268 -128.54875 0 417600 -128.54875 -128.54875 0.32471339 0.79128445 -0.096462323 0.27931804 -128.54875 0 417700 -128.54875 -128.54875 -0.12019306 -1.5287213 -0.064171447 1.2323136 -128.54875 0 417800 -128.54875 -128.54875 -0.0023264007 0.0092291722 -0.0069424876 -0.0092658868 -128.54875 0 417900 -128.54875 -128.54875 -0.00011755246 0.0023581747 -0.0044224848 0.0017116527 -128.54875 0 418000 -128.54875 -128.54875 0.0017584957 0.00047677891 0.00098628324 0.0038124248 -128.54875 0 418022 -128.54875 -128.54875 -0.00051833617 0.0057117909 -0.0021548682 -0.0051119311 -128.54875 0 Loop time of 1.35895 on 1 procs for 693 steps with 116 atoms 81.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.546328975 -128.54875291 -128.54875291 Force two-norm initial, final = 0.721883 2.26418e-05 Force max component initial, final = 0.70386 1.60263e-05 Final line search alpha, max atom move = 1 1.60263e-05 Iterations, force evaluations = 693 1386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0242 | 1.0242 | 1.0242 | 0.0 | 75.37 Neigh | 0.15244 | 0.15244 | 0.15244 | 0.0 | 11.22 Comm | 0.057608 | 0.057608 | 0.057608 | 0.0 | 4.24 Output | 0.00019884 | 0.00019884 | 0.00019884 | 0.0 | 0.01 Modify | 0.000844 | 0.000844 | 0.000844 | 0.0 | 0.06 Other | | 0.1236 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48271 ave 48271 max 48271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48271 Ave neighs/atom = 416.129 Neighbor list builds = 112 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 418022 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 418022 -128.51791 -128.51791 58.03534 -20.902661 8.7957332 186.21295 -128.51791 0 418100 -128.51924 -128.51924 5.0369339 9.5980912 2.1672376 3.345473 -128.51924 0 418200 -128.51926 -128.51926 -0.058980807 -0.14226387 -0.025793356 -0.0088851975 -128.51926 0 418300 -128.51926 -128.51926 -0.070064631 -0.015359097 -0.31004669 0.1152119 -128.51926 0 418400 -128.51926 -128.51926 0.01200891 0.02054171 0.008153649 0.0073313711 -128.51926 0 418500 -128.51926 -128.51926 -7.9007778e-05 0.0002702052 -0.00030223844 -0.00020499009 -128.51926 0 418600 -128.51926 -128.51926 -0.00039667393 -4.0213398e-05 -8.6238451e-05 -0.0010635699 -128.51926 0 418700 -128.51926 -128.51926 -2.8852494e-06 -1.9578315e-06 -1.1703264e-05 5.0053471e-06 -128.51926 0 418800 -128.51926 -128.51926 -2.6006294e-08 -2.0124789e-08 -3.1127034e-08 -2.6767058e-08 -128.51926 0 418875 -128.51926 -128.51926 1.9879562e-09 4.7504793e-10 4.5120765e-09 9.7674408e-10 -128.51926 0 Loop time of 1.47675 on 1 procs for 853 steps with 116 atoms 91.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.517905422 -128.519261165 -128.519261165 Force two-norm initial, final = 0.536658 1.47225e-11 Force max component initial, final = 0.522467 1.26622e-11 Final line search alpha, max atom move = 1 1.26622e-11 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1574 | 1.1574 | 1.1574 | 0.0 | 78.38 Neigh | 0.10837 | 0.10837 | 0.10837 | 0.0 | 7.34 Comm | 0.049385 | 0.049385 | 0.049385 | 0.0 | 3.34 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.01 Modify | 0.010307 | 0.010307 | 0.010307 | 0.0 | 0.70 Other | | 0.1511 | | | 10.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48231 ave 48231 max 48231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48231 Ave neighs/atom = 415.784 Neighbor list builds = 78 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 418875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 418875 -128.49902 -128.49902 38.722383 -13.89215 6.253285 123.80601 -128.49902 0 418900 -128.49955 -128.49955 -2.4976389 -13.102617 5.7542746 -0.14457429 -128.49955 0 419000 -128.49962 -128.49962 -0.30750636 -0.37301853 -0.12595538 -0.42354516 -128.49962 0 419100 -128.49962 -128.49962 -0.62855382 -0.98521905 -0.30117889 -0.59926352 -128.49962 0 419200 -128.49963 -128.49963 -2.3415386 -3.3793373 -0.73778257 -2.907496 -128.49963 0 419300 -128.49963 -128.49963 -0.0030893927 -0.075254017 0.032709252 0.033276586 -128.49963 0 419400 -128.49963 -128.49963 0.035199594 0.058445668 -0.0094037337 0.056556847 -128.49963 0 419500 -128.49963 -128.49963 -0.0065574462 0.013553193 -0.023807236 -0.0094182963 -128.49963 0 419600 -128.49963 -128.49963 -0.0087452616 -0.013054139 -0.007670509 -0.0055111371 -128.49963 0 419700 -128.49963 -128.49963 -1.6950509e-05 -4.8926266e-05 4.6022261e-06 -6.5274877e-06 -128.49963 0 419800 -128.49963 -128.49963 1.9734601e-07 5.5303183e-08 4.1735802e-07 1.1937684e-07 -128.49963 0 419876 -128.49963 -128.49963 4.2368347e-09 -4.4793706e-09 1.3574918e-08 3.6149568e-09 -128.49963 0 Loop time of 1.64675 on 1 procs for 1001 steps with 116 atoms 92.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.499019521 -128.499626074 -128.499626074 Force two-norm initial, final = 0.356833 4.19359e-11 Force max component initial, final = 0.347442 3.81007e-11 Final line search alpha, max atom move = 1 3.81007e-11 Iterations, force evaluations = 1001 2002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3445 | 1.3445 | 1.3445 | 0.0 | 81.64 Neigh | 0.058704 | 0.058704 | 0.058704 | 0.0 | 3.56 Comm | 0.054891 | 0.054891 | 0.054891 | 0.0 | 3.33 Output | 0.00024867 | 0.00024867 | 0.00024867 | 0.0 | 0.02 Modify | 0.0011182 | 0.0011182 | 0.0011182 | 0.0 | 0.07 Other | | 0.1873 | | | 11.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48255 ave 48255 max 48255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48255 Ave neighs/atom = 415.991 Neighbor list builds = 58 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 419876 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 419876 -128.4895 -128.4895 21.543609 -3.9741702 3.9567942 64.648204 -128.4895 0 419900 -128.48964 -128.48964 -0.64149163 -0.63307711 -2.042707 0.75130916 -128.48964 0 420000 -128.48966 -128.48966 -0.13980623 -0.14487357 0.045822904 -0.32036802 -128.48966 0 420100 -128.48967 -128.48967 -0.14891166 -0.24559452 -0.095502732 -0.10563773 -128.48967 0 420200 -128.48967 -128.48967 -0.11742203 -0.03615855 -0.063455948 -0.25265159 -128.48967 0 420300 -128.48967 -128.48967 0.024971417 0.054762628 0.018319188 0.0018324353 -128.48967 0 420400 -128.48967 -128.48967 0.010447421 0.0021583431 0.026900458 0.0022834615 -128.48967 0 420500 -128.48967 -128.48967 0.0039729175 0.0037299692 -0.00015992891 0.0083487122 -128.48967 0 420600 -128.48967 -128.48967 1.8116205e-05 0.00030526879 -0.00029130074 4.038056e-05 -128.48967 0 420700 -128.48967 -128.48967 8.6211687e-05 9.1997888e-05 7.9598801e-05 8.7038372e-05 -128.48967 0 420800 -128.48967 -128.48967 6.2537652e-10 -3.7094871e-09 7.0838916e-09 -1.498275e-09 -128.48967 0 420844 -128.48967 -128.48967 1.1290161e-08 4.3313089e-09 1.9600756e-08 9.9384192e-09 -128.48967 0 Loop time of 2.04755 on 1 procs for 968 steps with 116 atoms 73.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.489503596 -128.489665274 -128.489665274 Force two-norm initial, final = 0.185466 6.40869e-11 Force max component initial, final = 0.181451 5.50182e-11 Final line search alpha, max atom move = 1 5.50182e-11 Iterations, force evaluations = 968 1936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6934 | 1.6934 | 1.6934 | 0.0 | 82.71 Neigh | 0.053016 | 0.053016 | 0.053016 | 0.0 | 2.59 Comm | 0.070513 | 0.070513 | 0.070513 | 0.0 | 3.44 Output | 0.000278 | 0.000278 | 0.000278 | 0.0 | 0.01 Modify | 0.001184 | 0.001184 | 0.001184 | 0.0 | 0.06 Other | | 0.2291 | | | 11.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48207 ave 48207 max 48207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48207 Ave neighs/atom = 415.578 Neighbor list builds = 52 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 420844 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 420844 -128.48926 -128.48926 -0.25439858 -1.654725 -0.20140419 1.0929335 -128.48926 0 420900 -128.48926 -128.48926 0.014213771 0.0027069012 0.067049686 -0.027115273 -128.48926 0 420950 -128.48926 -128.48926 0.010630918 0.017517863 -0.0059993842 0.020374276 -128.48926 0 Loop time of 0.170817 on 1 procs for 106 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.489256035 -128.489256251 -128.489256251 Force two-norm initial, final = 0.00578541 8.48266e-05 Force max component initial, final = 0.00464475 5.71898e-05 Final line search alpha, max atom move = 1 5.71898e-05 Iterations, force evaluations = 106 212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1451 | 0.1451 | 0.1451 | 0.0 | 84.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0060127 | 0.0060127 | 0.0060127 | 0.0 | 3.52 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.02 Modify | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.09 Other | | 0.01952 | | | 11.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48239 ave 48239 max 48239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48239 Ave neighs/atom = 415.853 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 420950 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 420950 -128.49831 -128.49831 -15.983979 8.3189613 -1.940125 -54.330775 -128.49831 0 421000 -128.49842 -128.49842 -4.33231 0.48439526 -6.2374545 -7.2438709 -128.49842 0 421100 -128.49843 -128.49843 -0.039827711 -0.078415269 0.54660354 -0.58767141 -128.49843 0 421200 -128.49843 -128.49843 -0.0056484928 -0.032975123 0.017747424 -0.0017177796 -128.49843 0 421260 -128.49843 -128.49843 -0.00042929456 0.001266111 -0.00039939359 -0.0021546011 -128.49843 0 Loop time of 0.56332 on 1 procs for 310 steps with 116 atoms 93.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.498305784 -128.498430696 -128.498430696 Force two-norm initial, final = 0.157376 7.79609e-06 Force max component initial, final = 0.152504 6.0479e-06 Final line search alpha, max atom move = 1 6.0479e-06 Iterations, force evaluations = 310 620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41052 | 0.41052 | 0.41052 | 0.0 | 72.87 Neigh | 0.067895 | 0.067895 | 0.067895 | 0.0 | 12.05 Comm | 0.022851 | 0.022851 | 0.022851 | 0.0 | 4.06 Output | 6.032e-05 | 6.032e-05 | 6.032e-05 | 0.0 | 0.01 Modify | 0.00036645 | 0.00036645 | 0.00036645 | 0.0 | 0.07 Other | | 0.06163 | | | 10.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48247 ave 48247 max 48247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48247 Ave neighs/atom = 415.922 Neighbor list builds = 64 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 421260 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 421260 -128.51668 -128.51668 -35.009422 12.410679 -5.5797884 -111.85916 -128.51668 0 421300 -128.51717 -128.51717 -1.3135546 -1.8544836 0.77903073 -2.8652109 -128.51717 0 421400 -128.51721 -128.51721 -0.26756347 -0.058694263 -0.41446857 -0.32952757 -128.51721 0 421500 -128.51721 -128.51721 0.20855443 0.17929413 0.094233922 0.35213523 -128.51721 0 421600 -128.51721 -128.51721 -0.022513192 -0.037458898 -0.020464931 -0.0096157481 -128.51721 0 421700 -128.51721 -128.51721 -0.013727761 -0.013610344 -0.02976373 0.0021907904 -128.51721 0 421800 -128.51721 -128.51721 -0.0026654709 -0.00088970942 0.011116487 -0.018223191 -128.51721 0 421900 -128.51721 -128.51721 -9.2967553e-05 -8.6005224e-05 0.00020291471 -0.00039581214 -128.51721 0 421917 -128.51721 -128.51721 0.00074745192 0.00030051902 0.0011866052 0.00075523155 -128.51721 0 Loop time of 1.04571 on 1 procs for 657 steps with 116 atoms 96.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.516680565 -128.517211578 -128.517211578 Force two-norm initial, final = 0.322341 4.10954e-06 Force max component initial, final = 0.313965 3.33013e-06 Final line search alpha, max atom move = 1 3.33013e-06 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83449 | 0.83449 | 0.83449 | 0.0 | 79.80 Neigh | 0.061036 | 0.061036 | 0.061036 | 0.0 | 5.84 Comm | 0.037379 | 0.037379 | 0.037379 | 0.0 | 3.57 Output | 0.0002079 | 0.0002079 | 0.0002079 | 0.0 | 0.02 Modify | 0.00072408 | 0.00072408 | 0.00072408 | 0.0 | 0.07 Other | | 0.1119 | | | 10.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48263 ave 48263 max 48263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48263 Ave neighs/atom = 416.06 Neighbor list builds = 66 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 421917 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 421917 -128.54458 -128.54458 -52.583986 17.055495 -7.9078889 -166.89956 -128.54458 0 422000 -128.54576 -128.54576 6.3968563 9.1627807 18.361732 -8.3339443 -128.54576 0 422100 -128.54578 -128.54578 0.41907619 -0.45974142 -0.22116351 1.9381335 -128.54578 0 422200 -128.54578 -128.54578 0.17596037 0.067299805 0.23683497 0.22374633 -128.54578 0 422300 -128.54578 -128.54578 0.058297742 0.095235428 0.050396384 0.029261415 -128.54578 0 422400 -128.54578 -128.54578 -0.005352011 -0.010076045 0.021099033 -0.027079022 -128.54578 0 422500 -128.54578 -128.54578 -0.0014905214 -0.00074967262 -0.0070078672 0.0032859756 -128.54578 0 422600 -128.54578 -128.54578 0.004923569 0.0059947421 0.0099974344 -0.0012214695 -128.54578 0 422700 -128.54578 -128.54578 -0.00062725943 -0.00089739078 -0.0003746109 -0.00060977662 -128.54578 0 422800 -128.54578 -128.54578 -1.9835168e-08 -1.8297101e-06 2.1531161e-06 -3.8291153e-07 -128.54578 0 422900 -128.54578 -128.54578 -6.166585e-08 -9.0266694e-08 -4.7387802e-08 -4.7343054e-08 -128.54578 0 422990 -128.54578 -128.54578 -1.1890765e-09 -6.2128736e-10 -7.8602112e-10 -2.159921e-09 -128.54578 0 Loop time of 2.65503 on 1 procs for 1073 steps with 116 atoms 60.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.54457538 -128.545782333 -128.545782333 Force two-norm initial, final = 0.480473 7.69174e-12 Force max component initial, final = 0.468387 6.06162e-12 Final line search alpha, max atom move = 1 6.06162e-12 Iterations, force evaluations = 1073 2146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1331 | 2.1331 | 2.1331 | 0.0 | 80.34 Neigh | 0.10992 | 0.10992 | 0.10992 | 0.0 | 4.14 Comm | 0.13143 | 0.13143 | 0.13143 | 0.0 | 4.95 Output | 0.00022411 | 0.00022411 | 0.00022411 | 0.0 | 0.01 Modify | 0.0011623 | 0.0011623 | 0.0011623 | 0.0 | 0.04 Other | | 0.2792 | | | 10.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48279 ave 48279 max 48279 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48279 Ave neighs/atom = 416.198 Neighbor list builds = 112 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 422990 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 422990 -128.58223 -128.58223 -70.576221 19.771621 -11.162315 -220.33797 -128.58223 0 423000 -128.5838 -128.5838 -110.69481 -66.220178 -67.229721 -198.63453 -128.5838 0 423100 -128.58437 -128.58437 -4.3011399 -11.858569 0.014765188 -1.0596158 -128.58437 0 423200 -128.58438 -128.58438 -0.44449895 -0.087292306 -0.31478877 -0.93141578 -128.58438 0 423300 -128.58438 -128.58438 -0.17995068 -0.14406301 -0.060636402 -0.33515263 -128.58438 0 423400 -128.58438 -128.58438 -0.12411683 -0.39314296 0.071357024 -0.050564549 -128.58438 0 423500 -128.58438 -128.58438 0.03579751 0.06382676 -0.016108263 0.059674033 -128.58438 0 423600 -128.58438 -128.58438 0.059267315 0.080338839 0.037615876 0.05984723 -128.58438 0 423700 -128.58438 -128.58438 -0.048702362 -0.053535018 -0.045275024 -0.047297044 -128.58438 0 423800 -128.58438 -128.58438 4.8117921e-05 5.1123561e-05 5.8060158e-05 3.5170042e-05 -128.58438 0 423900 -128.58438 -128.58438 8.2914979e-08 9.6860126e-08 8.9119167e-08 6.2765644e-08 -128.58438 0 423969 -128.58438 -128.58438 -4.5828244e-09 -1.0225064e-09 -7.6329897e-10 -1.1962668e-08 -128.58438 0 Loop time of 2.06909 on 1 procs for 979 steps with 116 atoms 76.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.582232279 -128.584380893 -128.584380893 Force two-norm initial, final = 0.633686 4.82307e-11 Force max component initial, final = 0.61823 3.35652e-11 Final line search alpha, max atom move = 1 3.35652e-11 Iterations, force evaluations = 979 1958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6544 | 1.6544 | 1.6544 | 0.0 | 79.96 Neigh | 0.15178 | 0.15178 | 0.15178 | 0.0 | 7.34 Comm | 0.069955 | 0.069955 | 0.069955 | 0.0 | 3.38 Output | 0.00025892 | 0.00025892 | 0.00025892 | 0.0 | 0.01 Modify | 0.0011187 | 0.0011187 | 0.0011187 | 0.0 | 0.05 Other | | 0.1916 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48335 ave 48335 max 48335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48335 Ave neighs/atom = 416.681 Neighbor list builds = 116 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 423969 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 423969 -128.62984 -128.62984 -88.072992 23.480673 -14.921364 -272.77829 -128.62984 0 424000 -128.63287 -128.63287 -9.7285053 -2.2175545 9.8114208 -36.779382 -128.63287 0 424100 -128.63316 -128.63316 -1.648176 0.44383229 -0.65372402 -4.7346363 -128.63316 0 424200 -128.63318 -128.63318 0.005581208 0.042644203 -0.047305718 0.021405139 -128.63318 0 424300 -128.63318 -128.63318 -0.025930762 0.0037345032 -0.08662989 0.0051031018 -128.63318 0 424400 -128.63318 -128.63318 0.057439899 0.04422233 0.041697467 0.086399901 -128.63318 0 424500 -128.63318 -128.63318 0.0097464876 0.021949178 0.0076471728 -0.00035688762 -128.63318 0 424600 -128.63318 -128.63318 0.0083753738 -0.0108671 -0.004530244 0.040523465 -128.63318 0 424700 -128.63318 -128.63318 0.0025179804 -0.0028264774 0.011469123 -0.0010887046 -128.63318 0 424800 -128.63318 -128.63318 1.4403575e-05 1.479286e-05 1.8935637e-05 9.4822277e-06 -128.63318 0 424900 -128.63318 -128.63318 -8.0410213e-08 -8.4970563e-08 -1.1084563e-07 -4.5414448e-08 -128.63318 0 425000 -128.63318 -128.63318 -4.3121482e-09 -3.305389e-09 -7.4060865e-09 -2.2249691e-09 -128.63318 0 425020 -128.63318 -128.63318 2.2402765e-09 2.7560577e-09 1.6911522e-09 2.2736195e-09 -128.63318 0 Loop time of 2.52359 on 1 procs for 1051 steps with 116 atoms 71.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.629844455 -128.633184519 -128.633184519 Force two-norm initial, final = 0.784256 1.11758e-11 Force max component initial, final = 0.765157 7.72791e-12 Final line search alpha, max atom move = 1 7.72791e-12 Iterations, force evaluations = 1051 2102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0175 | 2.0175 | 2.0175 | 0.0 | 79.95 Neigh | 0.17384 | 0.17384 | 0.17384 | 0.0 | 6.89 Comm | 0.079095 | 0.079095 | 0.079095 | 0.0 | 3.13 Output | 0.00028086 | 0.00028086 | 0.00028086 | 0.0 | 0.01 Modify | 0.0012858 | 0.0012858 | 0.0012858 | 0.0 | 0.05 Other | | 0.2516 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48359 ave 48359 max 48359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48359 Ave neighs/atom = 416.888 Neighbor list builds = 152 Dangerous builds = 104 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 425020 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 425020 -128.68747 -128.68747 -103.97079 24.231889 -17.351922 -318.79233 -128.68747 0 425100 -128.69214 -128.69214 -16.995551 -14.2937 -19.826877 -16.866076 -128.69214 0 425200 -128.69218 -128.69218 -3.1710951 -1.5378068 -3.54026 -4.4352184 -128.69218 0 425300 -128.69218 -128.69218 -0.3917692 -0.22547457 -0.52013039 -0.42970264 -128.69218 0 425400 -128.69218 -128.69218 0.057376681 0.26338238 -0.94742919 0.85617686 -128.69218 0 425500 -128.69218 -128.69218 -0.047701219 0.0042060885 -0.08952143 -0.057788316 -128.69218 0 425600 -128.69218 -128.69218 -0.00026207024 0.0017195642 -0.00070132306 -0.0018044518 -128.69218 0 425700 -128.69218 -128.69218 -0.00034874872 0.00081566579 0.0024470511 -0.0043089631 -128.69218 0 425800 -128.69218 -128.69218 7.523338e-09 8.3282587e-07 7.511614e-07 -1.5614173e-06 -128.69218 0 425888 -128.69218 -128.69218 -2.4406605e-09 6.3035025e-09 1.2078116e-09 -1.4833296e-08 -128.69218 0 Loop time of 2.25476 on 1 procs for 868 steps with 116 atoms 61.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.687471942 -128.692184093 -128.692184093 Force two-norm initial, final = 0.915964 5.07882e-11 Force max component initial, final = 0.893923 4.15944e-11 Final line search alpha, max atom move = 1 4.15944e-11 Iterations, force evaluations = 868 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6239 | 1.6239 | 1.6239 | 0.0 | 72.02 Neigh | 0.2931 | 0.2931 | 0.2931 | 0.0 | 13.00 Comm | 0.071741 | 0.071741 | 0.071741 | 0.0 | 3.18 Output | 0.00023103 | 0.00023103 | 0.00023103 | 0.0 | 0.01 Modify | 0.00097036 | 0.00097036 | 0.00097036 | 0.0 | 0.04 Other | | 0.2648 | | | 11.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48397 ave 48397 max 48397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48397 Ave neighs/atom = 417.216 Neighbor list builds = 124 Dangerous builds = 86 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 425888 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 425888 -128.75464 -128.75464 -117.78693 25.0223 -19.017072 -359.366 -128.75464 0 425900 -128.75955 -128.75955 5.1561245 -10.750899 18.839007 7.3802657 -128.75955 0 426000 -128.76071 -128.76071 2.1939447 5.9185334 7.8983324 -7.2350317 -128.76071 0 426100 -128.76073 -128.76073 0.28872939 0.22007521 0.15370602 0.49240695 -128.76073 0 426200 -128.76074 -128.76074 -0.83355302 -0.79839538 -0.69110824 -1.0111555 -128.76074 0 426300 -128.76074 -128.76074 0.0059012527 0.049604755 -0.089220831 0.057319833 -128.76074 0 426321 -128.76074 -128.76074 0.014157491 0.017890792 0.01810535 0.0064763322 -128.76074 0 Loop time of 0.900674 on 1 procs for 433 steps with 116 atoms 89.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.75463847 -128.760736655 -128.760736655 Force two-norm initial, final = 1.03201 8.85847e-05 Force max component initial, final = 1.00729 5.07285e-05 Final line search alpha, max atom move = 1 5.07285e-05 Iterations, force evaluations = 433 866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57817 | 0.57817 | 0.57817 | 0.0 | 64.19 Neigh | 0.21491 | 0.21491 | 0.21491 | 0.0 | 23.86 Comm | 0.032193 | 0.032193 | 0.032193 | 0.0 | 3.57 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.02 Modify | 0.00052214 | 0.00052214 | 0.00052214 | 0.0 | 0.06 Other | | 0.07474 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48389 ave 48389 max 48389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48389 Ave neighs/atom = 417.147 Neighbor list builds = 127 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 426321 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 426321 -128.82984 -128.82984 -127.92244 23.670287 -18.835601 -388.60201 -128.82984 0 426400 -128.83699 -128.83699 -2.3998565 5.3543315 1.5177841 -14.071685 -128.83699 0 426500 -128.83712 -128.83712 2.4857556 -0.56320361 2.303807 5.7166634 -128.83712 0 426600 -128.83712 -128.83712 -0.23250292 -0.19194867 0.72605004 -1.2316101 -128.83712 0 426700 -128.83712 -128.83712 0.34975027 0.44924942 0.29501078 0.3049906 -128.83712 0 426800 -128.83712 -128.83712 -0.0048670314 -0.023413844 0.0031678621 0.0056448876 -128.83712 0 426900 -128.83712 -128.83712 -4.845713e-05 -0.00011883282 -0.00036001358 0.00033347502 -128.83712 0 427000 -128.83712 -128.83712 -2.8387842e-05 -1.9988047e-05 -3.1794329e-05 -3.338115e-05 -128.83712 0 427100 -128.83712 -128.83712 -1.0964475e-09 -1.3482781e-07 8.6686495e-08 4.4851969e-08 -128.83712 0 427120 -128.83712 -128.83712 8.6592759e-10 7.8669537e-09 -5.8603377e-09 5.9116681e-10 -128.83712 0 Loop time of 1.54057 on 1 procs for 799 steps with 116 atoms 86.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.829839705 -128.837122766 -128.837122766 Force two-norm initial, final = 1.11515 4.04301e-11 Force max component initial, final = 1.08875 2.20281e-11 Final line search alpha, max atom move = 1 2.20281e-11 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.165 | 1.165 | 1.165 | 0.0 | 75.62 Neigh | 0.16065 | 0.16065 | 0.16065 | 0.0 | 10.43 Comm | 0.051369 | 0.051369 | 0.051369 | 0.0 | 3.33 Output | 0.00021124 | 0.00021124 | 0.00021124 | 0.0 | 0.01 Modify | 0.00091815 | 0.00091815 | 0.00091815 | 0.0 | 0.06 Other | | 0.1624 | | | 10.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48461 ave 48461 max 48461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48461 Ave neighs/atom = 417.767 Neighbor list builds = 154 Dangerous builds = 112 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 427120 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 427120 -128.90981 -128.90981 -131.44117 19.366656 -16.969173 -396.72101 -128.90981 0 427200 -128.91734 -128.91734 4.3408464 4.8195917 3.4515597 4.7513877 -128.91734 0 427300 -128.9176 -128.9176 -1.3406022 -2.5364619 -0.19105147 -1.2942933 -128.9176 0 427400 -128.91761 -128.91761 -0.26122318 -0.63228456 0.65952622 -0.81091119 -128.91761 0 427500 -128.91761 -128.91761 0.054967856 0.33574909 -0.087304958 -0.083540561 -128.91761 0 427600 -128.91761 -128.91761 0.039523304 0.078843485 0.00068739897 0.039039029 -128.91761 0 427700 -128.91761 -128.91761 -0.18971005 -0.28195191 -0.074677946 -0.21250028 -128.91761 0 427800 -128.91761 -128.91761 -0.0036414285 -0.004013804 -0.0012871815 -0.0056233 -128.91761 0 427900 -128.91761 -128.91761 -0.00093563653 -0.00030898891 -0.0010969768 -0.0014009439 -128.91761 0 428000 -128.91761 -128.91761 9.9167255e-07 -5.6922249e-07 -4.7758503e-07 4.0218252e-06 -128.91761 0 428100 -128.91761 -128.91761 1.6737193e-09 -6.9479436e-09 1.1694257e-08 2.7484411e-10 -128.91761 0 428152 -128.91761 -128.91761 1.1419424e-09 4.5140513e-09 1.0899846e-09 -2.1782088e-09 -128.91761 0 Loop time of 1.75258 on 1 procs for 1032 steps with 116 atoms 93.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.909805104 -128.917612154 -128.917612154 Force two-norm initial, final = 1.13781 2.88437e-11 Force max component initial, final = 1.11096 1.26334e-11 Final line search alpha, max atom move = 1 1.26334e-11 Iterations, force evaluations = 1032 2064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3389 | 1.3389 | 1.3389 | 0.0 | 76.39 Neigh | 0.16119 | 0.16119 | 0.16119 | 0.0 | 9.20 Comm | 0.061854 | 0.061854 | 0.061854 | 0.0 | 3.53 Output | 0.00025177 | 0.00025177 | 0.00025177 | 0.0 | 0.01 Modify | 0.001194 | 0.001194 | 0.001194 | 0.0 | 0.07 Other | | 0.1892 | | | 10.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48461 ave 48461 max 48461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48461 Ave neighs/atom = 417.767 Neighbor list builds = 163 Dangerous builds = 113 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 428152 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 428152 -128.98852 -128.98852 -126.30404 10.511336 -11.688051 -377.73539 -128.98852 0 428200 -128.99528 -128.99528 -43.494498 -96.144624 -10.04993 -24.288941 -128.99528 0 428300 -128.99566 -128.99566 -4.2284986 -5.6945998 -14.779536 7.7886394 -128.99566 0 428400 -128.99568 -128.99568 0.88002801 0.6252204 2.2264296 -0.21156593 -128.99568 0 428500 -128.99568 -128.99568 0.46618056 0.69640412 0.67139477 0.030742792 -128.99568 0 428600 -128.99568 -128.99568 -0.033312678 0.019775309 0.0057925262 -0.12550587 -128.99568 0 428700 -128.99568 -128.99568 -0.060635902 -0.085256326 -0.027439884 -0.069211496 -128.99568 0 428800 -128.99568 -128.99568 0.016236672 -0.0043685345 0.030293262 0.022785287 -128.99568 0 428900 -128.99568 -128.99568 0.0027699082 0.014241158 -0.064841421 0.058909988 -128.99568 0 429000 -128.99568 -128.99568 0.00024486496 0.0027403521 -0.0031137893 0.001108032 -128.99568 0 429100 -128.99568 -128.99568 1.1752957e-05 2.2441014e-05 4.3386047e-06 8.4792533e-06 -128.99568 0 429200 -128.99568 -128.99568 1.5225132e-06 1.2302059e-06 2.0704986e-06 1.2668352e-06 -128.99568 0 429252 -128.99568 -128.99568 9.3879801e-08 -2.9529533e-07 4.377319e-07 1.3920283e-07 -128.99568 0 Loop time of 1.89884 on 1 procs for 1100 steps with 116 atoms 91.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.988517261 -128.995681858 -128.995681858 Force two-norm initial, final = 1.08218 1.61881e-09 Force max component initial, final = 1.05729 1.22474e-09 Final line search alpha, max atom move = 1 1.22474e-09 Iterations, force evaluations = 1100 2200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5043 | 1.5043 | 1.5043 | 0.0 | 79.22 Neigh | 0.14207 | 0.14207 | 0.14207 | 0.0 | 7.48 Comm | 0.064303 | 0.064303 | 0.064303 | 0.0 | 3.39 Output | 0.00028324 | 0.00028324 | 0.00028324 | 0.0 | 0.01 Modify | 0.0013013 | 0.0013013 | 0.0013013 | 0.0 | 0.07 Other | | 0.1866 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48479 ave 48479 max 48479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48479 Ave neighs/atom = 417.922 Neighbor list builds = 130 Dangerous builds = 88 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 429252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 429252 -129.0565 -129.0565 -108.88192 -2.2717687 -4.3695232 -320.00448 -129.0565 0 429300 -129.06124 -129.06124 10.607947 -6.186046 19.493451 18.516437 -129.06124 0 429400 -129.06155 -129.06155 2.5085799 12.211923 0.51677881 -5.2029618 -129.06155 0 429500 -129.06156 -129.06156 -0.046263963 -0.24378255 0.13096127 -0.025970613 -129.06156 0 429600 -129.06156 -129.06156 -0.053340448 0.30661999 -0.34393416 -0.12270718 -129.06156 0 429700 -129.06156 -129.06156 0.020136024 0.049104207 0.086619323 -0.075315458 -129.06156 0 429800 -129.06156 -129.06156 -9.8246302e-05 -0.00014788281 2.342948e-06 -0.00014919904 -129.06156 0 429900 -129.06156 -129.06156 -1.5082633e-06 -1.8087768e-06 -1.6315456e-06 -1.0844673e-06 -129.06156 0 430000 -129.06156 -129.06156 -2.0151181e-08 -9.998672e-08 -9.6537675e-08 1.3607085e-07 -129.06156 0 430100 -129.06156 -129.06156 -1.2843986e-10 1.8739443e-09 2.8070969e-09 -5.0663609e-09 -129.06156 0 430109 -129.06156 -129.06156 8.6399658e-09 8.2207406e-09 9.7228126e-09 7.9763443e-09 -129.06156 0 Loop time of 1.78935 on 1 procs for 857 steps with 116 atoms 75.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.056498423 -129.061556338 -129.061556338 Force two-norm initial, final = 0.915861 4.28225e-11 Force max component initial, final = 0.895299 2.71932e-11 Final line search alpha, max atom move = 1 2.71932e-11 Iterations, force evaluations = 857 1714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.214 | 1.214 | 1.214 | 0.0 | 67.84 Neigh | 0.31802 | 0.31802 | 0.31802 | 0.0 | 17.77 Comm | 0.088418 | 0.088418 | 0.088418 | 0.0 | 4.94 Output | 0.00025296 | 0.00025296 | 0.00025296 | 0.0 | 0.01 Modify | 0.0009284 | 0.0009284 | 0.0009284 | 0.0 | 0.05 Other | | 0.1678 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48531 ave 48531 max 48531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48531 Ave neighs/atom = 418.371 Neighbor list builds = 160 Dangerous builds = 119 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 430109 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 430109 -129.10168 -129.10168 -70.779044 -14.115612 6.930808 -205.15233 -129.10168 0 430200 -129.10371 -129.10371 0.79853791 3.5967295 0.22520665 -1.4263224 -129.10371 0 430300 -129.10375 -129.10375 0.54087417 0.8462466 0.83157458 -0.055198677 -129.10375 0 430400 -129.10375 -129.10375 0.18090319 -0.053370014 0.09745832 0.49862127 -129.10375 0 430500 -129.10375 -129.10375 -0.014016561 -0.0053101945 0.0079007288 -0.044640217 -129.10375 0 430600 -129.10375 -129.10375 0.036718885 0.12980496 -0.027509922 0.0078616217 -129.10375 0 430700 -129.10375 -129.10375 0.012451861 0.027024294 0.032558595 -0.022227306 -129.10375 0 430800 -129.10375 -129.10375 0.00031055351 -0.00010926031 0.00053494531 0.00050597552 -129.10375 0 430899 -129.10375 -129.10375 -6.6729852e-07 6.6239485e-07 -3.5718977e-06 9.0760732e-07 -129.10375 0 Loop time of 1.36673 on 1 procs for 790 steps with 116 atoms 92.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.101683489 -129.103748208 -129.103748208 Force two-norm initial, final = 0.589003 1.2517e-08 Force max component initial, final = 0.573762 9.98748e-09 Final line search alpha, max atom move = 1 9.98748e-09 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0152 | 1.0152 | 1.0152 | 0.0 | 74.28 Neigh | 0.15068 | 0.15068 | 0.15068 | 0.0 | 11.03 Comm | 0.068219 | 0.068219 | 0.068219 | 0.0 | 4.99 Output | 0.00014663 | 0.00014663 | 0.00014663 | 0.0 | 0.01 Modify | 0.0008657 | 0.0008657 | 0.0008657 | 0.0 | 0.06 Other | | 0.1316 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48593 ave 48593 max 48593 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48593 Ave neighs/atom = 418.905 Neighbor list builds = 160 Dangerous builds = 113 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 430899 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 430899 -129.11358 -129.11358 -18.159823 -28.559102 22.908593 -48.828962 -129.11358 0 430900 -129.11359 -129.11359 10.382596 4.3110352 21.023069 5.813682 -129.11359 0 431000 -129.1137 -129.1137 -0.27118664 -0.12430507 -0.27642899 -0.41282587 -129.1137 0 431100 -129.1137 -129.1137 -0.0188434 -0.12698729 -0.089978138 0.16043523 -129.1137 0 431200 -129.1137 -129.1137 0.010865767 0.038510102 -0.48598174 0.48006894 -129.1137 0 431300 -129.1137 -129.1137 -9.2586938e-06 0.00090650764 0.0018395785 -0.0027738622 -129.1137 0 431400 -129.1137 -129.1137 -3.2041259e-05 -2.0838825e-05 -4.0222208e-05 -3.5062744e-05 -129.1137 0 431500 -129.1137 -129.1137 -1.8179785e-08 -9.2673493e-08 -1.7685363e-07 2.1498777e-07 -129.1137 0 431600 -129.1137 -129.1137 1.1441622e-08 3.9517753e-08 -9.2077336e-08 8.6884448e-08 -129.1137 0 431668 -129.1137 -129.1137 -1.2572427e-08 -1.0683521e-08 -1.0400413e-08 -1.6633348e-08 -129.1137 0 Loop time of 1.35949 on 1 procs for 769 steps with 116 atoms 83.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.113581769 -129.113697287 -129.113697287 Force two-norm initial, final = 0.173296 6.52408e-11 Force max component initial, final = 0.136533 4.65096e-11 Final line search alpha, max atom move = 1 4.65096e-11 Iterations, force evaluations = 769 1538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1344 | 1.1344 | 1.1344 | 0.0 | 83.45 Neigh | 0.05931 | 0.05931 | 0.05931 | 0.0 | 4.36 Comm | 0.040934 | 0.040934 | 0.040934 | 0.0 | 3.01 Output | 0.00022101 | 0.00022101 | 0.00022101 | 0.0 | 0.02 Modify | 0.00088167 | 0.00088167 | 0.00088167 | 0.0 | 0.06 Other | | 0.1237 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48529 ave 48529 max 48529 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48529 Ave neighs/atom = 418.353 Neighbor list builds = 32 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 431668 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 431668 -129.0903 -129.0903 38.222016 -43.561668 39.989637 118.23808 -129.0903 0 431700 -129.0909 -129.0909 -2.1632778 -7.220176 -1.1726433 1.9029858 -129.0909 0 431800 -129.09096 -129.09096 -0.01170207 0.33860302 -0.1372563 -0.23645294 -129.09096 0 431900 -129.09096 -129.09096 0.070646248 0.24107985 0.094638742 -0.12377985 -129.09096 0 432000 -129.09096 -129.09096 -0.14747255 -0.16370597 -0.079202752 -0.19950893 -129.09096 0 432100 -129.09096 -129.09096 0.016456945 0.011319995 0.010437305 0.027613535 -129.09096 0 432200 -129.09096 -129.09096 -0.02093978 -0.024164152 -0.027398752 -0.011256437 -129.09096 0 432300 -129.09096 -129.09096 0.0011122652 0.00080549975 0.00087336231 0.0016579336 -129.09096 0 432400 -129.09096 -129.09096 0.00011395632 0.00012754726 0.00011471775 9.9603958e-05 -129.09096 0 432466 -129.09096 -129.09096 3.3278686e-08 2.4082304e-07 -1.4847356e-06 1.3437486e-06 -129.09096 0 Loop time of 1.55927 on 1 procs for 798 steps with 116 atoms 75.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.090301154 -129.090956822 -129.090956822 Force two-norm initial, final = 0.376964 6.04864e-09 Force max component initial, final = 0.330592 4.15141e-09 Final line search alpha, max atom move = 1 4.15141e-09 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3079 | 1.3079 | 1.3079 | 0.0 | 83.88 Neigh | 0.05517 | 0.05517 | 0.05517 | 0.0 | 3.54 Comm | 0.042414 | 0.042414 | 0.042414 | 0.0 | 2.72 Output | 0.00018525 | 0.00018525 | 0.00018525 | 0.0 | 0.01 Modify | 0.00088382 | 0.00088382 | 0.00088382 | 0.0 | 0.06 Other | | 0.1527 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48497 ave 48497 max 48497 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48497 Ave neighs/atom = 418.078 Neighbor list builds = 56 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 432466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 432466 -129.04029 -129.04029 87.896945 -46.352167 49.519419 260.52358 -129.04029 0 432500 -129.043 -129.043 -5.7735125 21.333357 -11.033964 -27.61993 -129.043 0 432600 -129.0432 -129.0432 0.76510964 0.27080781 1.9788532 0.045667891 -129.0432 0 432700 -129.04321 -129.04321 -0.10257217 0.5519992 -0.64688215 -0.21283356 -129.04321 0 432800 -129.04321 -129.04321 -0.069047707 -0.049125317 -0.0519486 -0.1060692 -129.04321 0 432900 -129.04321 -129.04321 0.04866853 0.026682013 0.084929419 0.034394158 -129.04321 0 433000 -129.04321 -129.04321 0.00015517525 -0.0011460856 -0.00082643377 0.0024380452 -129.04321 0 433100 -129.04321 -129.04321 0.00025616361 -0.0030697355 0.0044373962 -0.00059916983 -129.04321 0 433200 -129.04321 -129.04321 0.0066911611 -0.0021543293 0.0027509252 0.019476887 -129.04321 0 433300 -129.04321 -129.04321 0.0028633522 0.00077422223 0.0035294605 0.004286374 -129.04321 0 433360 -129.04321 -129.04321 0.0019805341 0.0019943644 0.00071976281 0.0032274753 -129.04321 0 Loop time of 1.51252 on 1 procs for 894 steps with 116 atoms 89.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.040294009 -129.043212519 -129.043212519 Force two-norm initial, final = 0.769607 1.16457e-05 Force max component initial, final = 0.728502 9.0244e-06 Final line search alpha, max atom move = 1 9.0244e-06 Iterations, force evaluations = 894 1788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1546 | 1.1546 | 1.1546 | 0.0 | 76.34 Neigh | 0.089443 | 0.089443 | 0.089443 | 0.0 | 5.91 Comm | 0.050481 | 0.050481 | 0.050481 | 0.0 | 3.34 Output | 0.00019979 | 0.00019979 | 0.00019979 | 0.0 | 0.01 Modify | 0.0010104 | 0.0010104 | 0.0010104 | 0.0 | 0.07 Other | | 0.2168 | | | 14.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48447 ave 48447 max 48447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48447 Ave neighs/atom = 417.647 Neighbor list builds = 94 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 433360 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 433360 -128.9767 -128.9767 116.74466 -51.496711 54.095212 347.63548 -128.9767 0 433400 -128.98143 -128.98143 -12.62482 -12.255872 10.97757 -36.596158 -128.98143 0 433500 -128.98165 -128.98165 -0.48222363 -2.2992667 0.547192 0.30540383 -128.98165 0 433600 -128.98165 -128.98165 -0.051491682 0.18163726 0.024490485 -0.36060279 -128.98165 0 433700 -128.98165 -128.98165 0.0072563655 -0.004117656 0.015626602 0.010260151 -128.98165 0 433800 -128.98165 -128.98165 -0.0087017455 -0.010112304 -0.0072078594 -0.0087850729 -128.98165 0 433900 -128.98165 -128.98165 -1.2335332e-05 -3.9575342e-05 1.7085754e-06 8.6077183e-07 -128.98165 0 433949 -128.98165 -128.98165 -2.0731481e-06 5.0227528e-06 8.0993079e-06 -1.9341505e-05 -128.98165 0 Loop time of 0.981963 on 1 procs for 589 steps with 116 atoms 92.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.976704473 -128.981654565 -128.981654565 Force two-norm initial, final = 1.01663 6.04567e-08 Force max component initial, final = 0.972342 5.40946e-08 Final line search alpha, max atom move = 1 5.40946e-08 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7297 | 0.7297 | 0.7297 | 0.0 | 74.31 Neigh | 0.11779 | 0.11779 | 0.11779 | 0.0 | 12.00 Comm | 0.033924 | 0.033924 | 0.033924 | 0.0 | 3.45 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.02 Modify | 0.00063419 | 0.00063419 | 0.00063419 | 0.0 | 0.06 Other | | 0.09975 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48427 ave 48427 max 48427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48427 Ave neighs/atom = 417.474 Neighbor list builds = 82 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 433949 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 433949 -128.93533 -128.93533 84.411392 18.4017 -8.7543196 243.5868 -128.93533 0 434000 -128.93771 -128.93771 2.727862 5.1158007 0.6494781 2.4183071 -128.93771 0 434100 -128.93779 -128.93779 -1.6002889 -1.266588 -3.1798448 -0.35443388 -128.93779 0 434200 -128.9378 -128.9378 -0.1027672 0.01228944 -0.094713571 -0.22587745 -128.9378 0 434300 -128.9378 -128.9378 0.034738669 -0.0090033095 0.050995582 0.062223734 -128.9378 0 434400 -128.9378 -128.9378 0.024479406 0.042830214 0.041184335 -0.010576331 -128.9378 0 434500 -128.9378 -128.9378 -0.00027838506 -0.000260222 0.00061972142 -0.0011946546 -128.9378 0 434600 -128.9378 -128.9378 -0.00025891161 0.00080813798 -0.00032749183 -0.001257381 -128.9378 0 434700 -128.9378 -128.9378 -1.1051077e-05 -6.7232305e-05 -8.5463659e-05 0.00011954273 -128.9378 0 434772 -128.9378 -128.9378 5.5203535e-09 8.7467945e-09 8.4620978e-09 -6.4783164e-10 -128.9378 0 Loop time of 2.16758 on 1 procs for 823 steps with 116 atoms 57.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.935332798 -128.937795858 -128.937795858 Force two-norm initial, final = 0.699504 4.53414e-11 Force max component initial, final = 0.681548 2.44794e-11 Final line search alpha, max atom move = 1 2.44794e-11 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.782 | 1.782 | 1.782 | 0.0 | 82.21 Neigh | 0.089187 | 0.089187 | 0.089187 | 0.0 | 4.11 Comm | 0.075415 | 0.075415 | 0.075415 | 0.0 | 3.48 Output | 0.00019264 | 0.00019264 | 0.00019264 | 0.0 | 0.01 Modify | 0.00095868 | 0.00095868 | 0.00095868 | 0.0 | 0.04 Other | | 0.2198 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48427 ave 48427 max 48427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48427 Ave neighs/atom = 417.474 Neighbor list builds = 93 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 434772 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 434772 -128.86327 -128.86327 131.62077 -48.063115 45.741401 397.18402 -128.86327 0 434800 -128.86891 -128.86891 -14.308489 32.04896 -15.289514 -59.684913 -128.86891 0 434900 -128.86949 -128.86949 -1.8801369 -6.7288867 -1.4786007 2.5670768 -128.86949 0 435000 -128.86953 -128.86953 0.79785136 1.7453961 -0.042999121 0.69115708 -128.86953 0 435100 -128.86953 -128.86953 -0.26799634 0.6883162 -0.045468442 -1.4468368 -128.86953 0 435200 -128.86953 -128.86953 0.0018675265 0.011146283 0.045145238 -0.050688941 -128.86953 0 435300 -128.86953 -128.86953 0.00065187471 -0.00087709915 0.0020015759 0.00083114737 -128.86953 0 435368 -128.86953 -128.86953 6.9340408e-05 0.00037270254 -7.5154896e-05 -8.9526417e-05 -128.86953 0 Loop time of 1.14127 on 1 procs for 596 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.863268948 -128.869528311 -128.869528311 Force two-norm initial, final = 1.15202 2.02725e-06 Force max component initial, final = 1.11159 1.04362e-06 Final line search alpha, max atom move = 1 1.04362e-06 Iterations, force evaluations = 596 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81772 | 0.81772 | 0.81772 | 0.0 | 71.65 Neigh | 0.16588 | 0.16588 | 0.16588 | 0.0 | 14.53 Comm | 0.043812 | 0.043812 | 0.043812 | 0.0 | 3.84 Output | 0.00014234 | 0.00014234 | 0.00014234 | 0.0 | 0.01 Modify | 0.00075293 | 0.00075293 | 0.00075293 | 0.0 | 0.07 Other | | 0.113 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48413 ave 48413 max 48413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48413 Ave neighs/atom = 417.353 Neighbor list builds = 132 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 435368 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 435368 -128.80036 -128.80036 128.00446 -40.52676 41.490733 383.04942 -128.80036 0 435400 -128.80551 -128.80551 18.219944 -1.3334874 2.5961601 53.397159 -128.80551 0 435500 -128.80596 -128.80596 -8.941117 -0.37270785 -15.986136 -10.464507 -128.80596 0 435600 -128.80598 -128.80598 -0.40080814 -0.0093483326 -1.3068264 0.11375027 -128.80598 0 435700 -128.80598 -128.80598 -0.16252769 0.17597967 -0.61044233 -0.053120415 -128.80598 0 435800 -128.80598 -128.80598 0.066055134 -0.00040771409 0.092072407 0.10650071 -128.80598 0 435900 -128.80598 -128.80598 0.0078625111 0.010743906 0.00061771465 0.012225912 -128.80598 0 436000 -128.80598 -128.80598 0.0074217787 0.015102681 -0.0079366767 0.015099332 -128.80598 0 436100 -128.80598 -128.80598 -6.2903291e-05 -0.00062964149 -2.2246631e-05 0.00046317825 -128.80598 0 436200 -128.80598 -128.80598 -3.3862458e-06 -1.453845e-05 5.6974528e-05 -5.2594816e-05 -128.80598 0 Loop time of 1.52489 on 1 procs for 832 steps with 116 atoms 89.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.800364574 -128.805979856 -128.805979856 Force two-norm initial, final = 1.10757 4.47148e-07 Force max component initial, final = 1.07246 1.59572e-07 Final line search alpha, max atom move = 1 1.59572e-07 Iterations, force evaluations = 832 1664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1335 | 1.1335 | 1.1335 | 0.0 | 74.34 Neigh | 0.17427 | 0.17427 | 0.17427 | 0.0 | 11.43 Comm | 0.070351 | 0.070351 | 0.070351 | 0.0 | 4.61 Output | 0.00021505 | 0.00021505 | 0.00021505 | 0.0 | 0.01 Modify | 0.0010271 | 0.0010271 | 0.0010271 | 0.0 | 0.07 Other | | 0.1455 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48369 ave 48369 max 48369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48369 Ave neighs/atom = 416.974 Neighbor list builds = 128 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 436200 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 436200 -128.74592 -128.74592 110.14113 -38.910077 35.311333 334.02215 -128.74592 0 436300 -128.7502 -128.7502 -0.54110112 0.46821455 -0.027283891 -2.064234 -128.7502 0 436400 -128.75027 -128.75027 0.39374738 0.53097233 0.064393812 0.585876 -128.75027 0 436500 -128.75027 -128.75027 -0.058458989 0.26850871 -0.26078054 -0.18310514 -128.75027 0 436600 -128.75027 -128.75027 -0.0073593717 0.038306918 -0.01127766 -0.049107374 -128.75027 0 436700 -128.75027 -128.75027 -4.5368266e-05 0.0011797642 0.0010444772 -0.0023603461 -128.75027 0 436800 -128.75027 -128.75027 1.932792e-05 0.00010957866 0.0001832444 -0.0002348393 -128.75027 0 436900 -128.75027 -128.75027 1.1800131e-06 -6.8890798e-06 4.379995e-06 6.049124e-06 -128.75027 0 436989 -128.75027 -128.75027 3.5830821e-09 -4.227397e-10 6.5439521e-09 4.628034e-09 -128.75027 0 Loop time of 1.87014 on 1 procs for 789 steps with 116 atoms 77.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.745920732 -128.750270338 -128.750270338 Force two-norm initial, final = 0.967098 3.84959e-11 Force max component initial, final = 0.935563 1.83346e-11 Final line search alpha, max atom move = 1 1.83346e-11 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3358 | 1.3358 | 1.3358 | 0.0 | 71.43 Neigh | 0.22948 | 0.22948 | 0.22948 | 0.0 | 12.27 Comm | 0.059697 | 0.059697 | 0.059697 | 0.0 | 3.19 Output | 0.00018144 | 0.00018144 | 0.00018144 | 0.0 | 0.01 Modify | 0.0010169 | 0.0010169 | 0.0010169 | 0.0 | 0.05 Other | | 0.244 | | | 13.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48319 ave 48319 max 48319 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48319 Ave neighs/atom = 416.543 Neighbor list builds = 140 Dangerous builds = 91 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 436989 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 436989 -128.70097 -128.70097 92.157036 -31.484923 28.580933 279.3751 -128.70097 0 437000 -128.70339 -128.70339 13.59195 19.907509 -72.465947 93.334288 -128.70339 0 437100 -128.70402 -128.70402 -0.46161017 -0.36671697 -0.64939489 -0.36871866 -128.70402 0 437200 -128.70402 -128.70402 0.22292261 0.39504448 0.48814809 -0.21442473 -128.70402 0 437300 -128.70402 -128.70402 0.078838017 0.2009567 -0.0632772 0.098834554 -128.70402 0 437400 -128.70402 -128.70402 0.3023409 -0.001747374 0.40934739 0.49942268 -128.70402 0 437500 -128.70402 -128.70402 -0.00012144289 0.001776833 -0.0010190899 -0.0011220717 -128.70402 0 437600 -128.70402 -128.70402 -0.0014095802 -0.0028512391 0.00066663142 -0.002044133 -128.70402 0 437700 -128.70402 -128.70402 7.2578345e-07 -1.5712653e-05 -1.5117518e-05 3.3007521e-05 -128.70402 0 437800 -128.70402 -128.70402 1.7869504e-07 -1.1650246e-07 4.3634945e-07 2.1623812e-07 -128.70402 0 437882 -128.70402 -128.70402 7.0401182e-10 -1.4037623e-09 -2.4712837e-09 5.9870815e-09 -128.70402 0 Loop time of 1.71266 on 1 procs for 893 steps with 116 atoms 77.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.700969787 -128.704021504 -128.704021504 Force two-norm initial, final = 0.808211 2.24745e-11 Force max component initial, final = 0.782777 1.67749e-11 Final line search alpha, max atom move = 1 1.67749e-11 Iterations, force evaluations = 893 1786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3763 | 1.3763 | 1.3763 | 0.0 | 80.36 Neigh | 0.10582 | 0.10582 | 0.10582 | 0.0 | 6.18 Comm | 0.057903 | 0.057903 | 0.057903 | 0.0 | 3.38 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.01 Modify | 0.00097203 | 0.00097203 | 0.00097203 | 0.0 | 0.06 Other | | 0.1714 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48319 ave 48319 max 48319 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48319 Ave neighs/atom = 416.543 Neighbor list builds = 68 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 437882 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 437882 -128.66595 -128.66595 71.249274 -26.520621 21.897233 218.37121 -128.66595 0 437900 -128.66755 -128.66755 9.4447029 17.246674 3.8345641 7.2528708 -128.66755 0 438000 -128.66781 -128.66781 1.4810452 2.3378548 0.8469593 1.2583215 -128.66781 0 438100 -128.66783 -128.66783 -0.16199444 0.19141686 -0.23206327 -0.44533692 -128.66783 0 438200 -128.66783 -128.66783 0.029186008 0.054407738 0.07199865 -0.038848365 -128.66783 0 438300 -128.66783 -128.66783 -0.00076804901 -0.053835119 -0.0076218721 0.059152844 -128.66783 0 438400 -128.66783 -128.66783 0.00086752889 0.00092451844 0.00091673824 0.00076133 -128.66783 0 438500 -128.66783 -128.66783 -0.00099384446 -0.0012457959 -0.0004102132 -0.0013255243 -128.66783 0 438600 -128.66783 -128.66783 9.5829824e-07 -0.00015673121 -6.8452408e-06 0.00016645134 -128.66783 0 438679 -128.66783 -128.66783 -3.1632071e-08 1.0253811e-08 -1.1114239e-07 5.9923664e-09 -128.66783 0 Loop time of 1.24853 on 1 procs for 797 steps with 116 atoms 90.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.665945558 -128.667830055 -128.667830055 Force two-norm initial, final = 0.632239 3.13776e-10 Force max component initial, final = 0.612037 3.11571e-10 Final line search alpha, max atom move = 1 3.11571e-10 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0151 | 1.0151 | 1.0151 | 0.0 | 81.30 Neigh | 0.080676 | 0.080676 | 0.080676 | 0.0 | 6.46 Comm | 0.0419 | 0.0419 | 0.0419 | 0.0 | 3.36 Output | 0.0001812 | 0.0001812 | 0.0001812 | 0.0 | 0.01 Modify | 0.0008285 | 0.0008285 | 0.0008285 | 0.0 | 0.07 Other | | 0.1098 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48327 ave 48327 max 48327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48327 Ave neighs/atom = 416.612 Neighbor list builds = 92 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 438679 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 438679 -128.6409 -128.6409 52.254826 -20.530033 16.408708 160.8858 -128.6409 0 438700 -128.64175 -128.64175 -3.4581794 6.281389 22.042462 -38.69839 -128.64175 0 438800 -128.64188 -128.64188 4.3175694 3.8711305 2.1190693 6.9625085 -128.64188 0 438900 -128.64189 -128.64189 -0.0619657 -0.015603005 -0.0020816049 -0.16821249 -128.64189 0 439000 -128.64189 -128.64189 0.0043072941 -0.21021006 0.18646033 0.036671617 -128.64189 0 439100 -128.64189 -128.64189 0.00016801341 0.00024675496 0.0025337907 -0.0022765054 -128.64189 0 439200 -128.64189 -128.64189 0.0004209607 -0.010616521 0.00036231774 0.011517085 -128.64189 0 439300 -128.64189 -128.64189 3.4276965e-05 -3.1510726e-05 6.2093485e-05 7.2248136e-05 -128.64189 0 439400 -128.64189 -128.64189 -1.0269268e-07 5.3569358e-07 -7.3816342e-07 -1.056082e-07 -128.64189 0 439446 -128.64189 -128.64189 3.0172958e-08 7.8173622e-07 -6.7003947e-07 -2.1177877e-08 -128.64189 0 Loop time of 1.7401 on 1 procs for 767 steps with 116 atoms 65.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.640901424 -128.641892528 -128.641892528 Force two-norm initial, final = 0.465703 2.89725e-09 Force max component initial, final = 0.451029 2.19198e-09 Final line search alpha, max atom move = 1 2.19198e-09 Iterations, force evaluations = 767 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2168 | 1.2168 | 1.2168 | 0.0 | 69.93 Neigh | 0.24397 | 0.24397 | 0.24397 | 0.0 | 14.02 Comm | 0.061138 | 0.061138 | 0.061138 | 0.0 | 3.51 Output | 0.00021005 | 0.00021005 | 0.00021005 | 0.0 | 0.01 Modify | 0.00078034 | 0.00078034 | 0.00078034 | 0.0 | 0.04 Other | | 0.2172 | | | 12.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48287 ave 48287 max 48287 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48287 Ave neighs/atom = 416.267 Neighbor list builds = 104 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 439446 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 439446 -128.6259 -128.6259 31.149233 -9.9874951 9.2357635 94.19943 -128.6259 0 439500 -128.62625 -128.62625 -2.200986 -4.8322473 1.4765721 -3.2472828 -128.62625 0 439600 -128.62626 -128.62626 -0.094064923 -0.14548567 -0.60104339 0.46433429 -128.62626 0 439700 -128.62626 -128.62626 0.069491331 0.04349292 0.022924532 0.14205654 -128.62626 0 439800 -128.62626 -128.62626 -0.0046981823 -0.0047526973 -0.0063626721 -0.0029791776 -128.62626 0 439900 -128.62626 -128.62626 -0.0023628099 0.012166355 -0.017648203 -0.0016065813 -128.62626 0 440000 -128.62626 -128.62626 3.5172845e-06 3.0086975e-06 -2.583917e-05 3.3382326e-05 -128.62626 0 440100 -128.62626 -128.62626 4.346576e-07 -1.4944834e-06 4.0342655e-06 -1.2358094e-06 -128.62626 0 440200 -128.62626 -128.62626 -8.2509033e-09 -4.6321029e-08 -6.1172438e-08 8.2740757e-08 -128.62626 0 440277 -128.62626 -128.62626 1.0174783e-09 1.3458433e-09 7.227926e-10 9.8379889e-10 -128.62626 0 Loop time of 2.13823 on 1 procs for 831 steps with 116 atoms 63.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.625899833 -128.626258799 -128.626258799 Force two-norm initial, final = 0.272195 6.93828e-12 Force max component initial, final = 0.264127 3.77408e-12 Final line search alpha, max atom move = 1 3.77408e-12 Iterations, force evaluations = 831 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7203 | 1.7203 | 1.7203 | 0.0 | 80.45 Neigh | 0.13419 | 0.13419 | 0.13419 | 0.0 | 6.28 Comm | 0.064833 | 0.064833 | 0.064833 | 0.0 | 3.03 Output | 0.00022197 | 0.00022197 | 0.00022197 | 0.0 | 0.01 Modify | 0.0010679 | 0.0010679 | 0.0010679 | 0.0 | 0.05 Other | | 0.2176 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48319 ave 48319 max 48319 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48319 Ave neighs/atom = 416.543 Neighbor list builds = 52 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 440277 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 440277 -128.62077 -128.62077 10.914508 -4.1966889 3.9828959 32.957316 -128.62077 0 440300 -128.62081 -128.62081 0.61749095 1.8825505 0.14846977 -0.17854744 -128.62081 0 440400 -128.62081 -128.62081 0.71984146 0.26396858 0.73084529 1.1647105 -128.62081 0 440500 -128.62081 -128.62081 -0.05670382 0.091620265 -0.09540554 -0.16632619 -128.62081 0 440600 -128.62081 -128.62081 -0.033559206 -0.10394191 -0.027611926 0.030876218 -128.62081 0 440700 -128.62081 -128.62081 -0.00017295515 0.0029027563 -0.0060074037 0.0025857819 -128.62081 0 440738 -128.62081 -128.62081 -0.00022836743 -0.00019249899 -0.00044468437 -4.7918921e-05 -128.62081 0 Loop time of 0.909267 on 1 procs for 461 steps with 116 atoms 88.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.620767533 -128.620811914 -128.620811914 Force two-norm initial, final = 0.0956595 3.29988e-06 Force max component initial, final = 0.0924197 1.24704e-06 Final line search alpha, max atom move = 1 1.24704e-06 Iterations, force evaluations = 461 922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74005 | 0.74005 | 0.74005 | 0.0 | 81.39 Neigh | 0.034097 | 0.034097 | 0.034097 | 0.0 | 3.75 Comm | 0.029334 | 0.029334 | 0.029334 | 0.0 | 3.23 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.01 Modify | 0.00058508 | 0.00058508 | 0.00058508 | 0.0 | 0.06 Other | | 0.1051 | | | 11.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48335 ave 48335 max 48335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48335 Ave neighs/atom = 416.681 Neighbor list builds = 30 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 440738 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 440738 -128.6255 -128.6255 -9.5766283 3.0064714 -2.9627007 -28.773656 -128.6255 0 440800 -128.62554 -128.62554 -0.7141746 -2.8644568 0.75670327 -0.03477029 -128.62554 0 440900 -128.62554 -128.62554 0.0047746547 -0.012571559 0.01772011 0.009175413 -128.62554 0 441000 -128.62554 -128.62554 0.0018428736 2.3079019e-05 -0.0055320414 0.011037583 -128.62554 0 441100 -128.62554 -128.62554 1.1793279e-06 -0.00046133978 0.00050661926 -4.1741493e-05 -128.62554 0 441200 -128.62554 -128.62554 -6.8710189e-09 5.1029626e-09 -3.2505302e-08 6.7892827e-09 -128.62554 0 441260 -128.62554 -128.62554 -1.813657e-09 -1.337175e-09 -2.5769209e-09 -1.5268751e-09 -128.62554 0 Loop time of 1.04082 on 1 procs for 522 steps with 116 atoms 88.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.625504811 -128.625536953 -128.625536953 Force two-norm initial, final = 0.083009 1.15743e-11 Force max component initial, final = 0.080691 7.22632e-12 Final line search alpha, max atom move = 1 7.22632e-12 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84634 | 0.84634 | 0.84634 | 0.0 | 81.31 Neigh | 0.04118 | 0.04118 | 0.04118 | 0.0 | 3.96 Comm | 0.049865 | 0.049865 | 0.049865 | 0.0 | 4.79 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.02 Modify | 0.00068855 | 0.00068855 | 0.00068855 | 0.0 | 0.07 Other | | 0.1026 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48375 ave 48375 max 48375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48375 Ave neighs/atom = 417.026 Neighbor list builds = 36 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 441260 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 441260 -128.64015 -128.64015 -28.075539 11.648836 -9.4452867 -86.430167 -128.64015 0 441300 -128.64045 -128.64045 -0.31857945 -0.62496317 -0.99826213 0.66748696 -128.64045 0 441400 -128.64047 -128.64047 0.1443631 -0.17936584 1.1101499 -0.49769481 -128.64047 0 441500 -128.64047 -128.64047 -0.070759308 -0.093706905 -0.051378919 -0.067192099 -128.64047 0 441600 -128.64047 -128.64047 0.014027634 -0.061684797 0.049482353 0.054285345 -128.64047 0 441700 -128.64047 -128.64047 -0.0019893528 -0.0036596641 -0.0074762125 0.0051678181 -128.64047 0 441800 -128.64047 -128.64047 -0.00094871939 0.0014059393 -0.0046290461 0.00037694859 -128.64047 0 441900 -128.64047 -128.64047 -0.0003200358 0.00017663578 -0.0002116459 -0.00092509728 -128.64047 0 442000 -128.64047 -128.64047 -1.4835523e-06 -1.9932549e-06 2.0901173e-07 -2.6664137e-06 -128.64047 0 442026 -128.64047 -128.64047 -8.7894188e-09 -1.0316433e-07 -1.2308731e-07 1.9988338e-07 -128.64047 0 Loop time of 1.53674 on 1 procs for 766 steps with 116 atoms 86.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.640152912 -128.640465812 -128.640465812 Force two-norm initial, final = 0.250723 5.38421e-09 Force max component initial, final = 0.242371 1.2289e-09 Final line search alpha, max atom move = 1 1.2289e-09 Iterations, force evaluations = 766 1532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1829 | 1.1829 | 1.1829 | 0.0 | 76.97 Neigh | 0.075578 | 0.075578 | 0.075578 | 0.0 | 4.92 Comm | 0.075714 | 0.075714 | 0.075714 | 0.0 | 4.93 Output | 0.00021982 | 0.00021982 | 0.00021982 | 0.0 | 0.01 Modify | 0.00097942 | 0.00097942 | 0.00097942 | 0.0 | 0.06 Other | | 0.2014 | | | 13.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48375 ave 48375 max 48375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48375 Ave neighs/atom = 417.026 Neighbor list builds = 68 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 442026 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 442026 -128.66475 -128.66475 -45.634615 18.102729 -13.719777 -141.2868 -128.66475 0 442100 -128.6656 -128.6656 -2.250299 1.9595499 -3.805144 -4.9053029 -128.6656 0 442200 -128.66563 -128.66563 -0.19504199 -0.18248407 -0.37680844 -0.02583346 -128.66563 0 442300 -128.66563 -128.66563 0.0616157 -0.073706806 0.31633117 -0.057777268 -128.66563 0 442400 -128.66563 -128.66563 -0.077437985 -0.033187853 -0.10106435 -0.098061753 -128.66563 0 442500 -128.66563 -128.66563 0.00048522637 0.00068251964 0.00056869081 0.00020446867 -128.66563 0 442600 -128.66563 -128.66563 0.0014608905 0.0019891665 0.0011763124 0.0012171925 -128.66563 0 442700 -128.66563 -128.66563 6.0733822e-05 1.4711646e-05 8.667293e-05 8.0816889e-05 -128.66563 0 442800 -128.66563 -128.66563 2.4836463e-09 3.4537656e-07 -4.3085762e-07 9.2931995e-08 -128.66563 0 442840 -128.66563 -128.66563 -6.6535708e-10 -3.971114e-10 1.4940422e-09 -3.093002e-09 -128.66563 0 Loop time of 1.33246 on 1 procs for 814 steps with 116 atoms 88.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.664748522 -128.665627411 -128.665627411 Force two-norm initial, final = 0.409243 1.49718e-11 Force max component initial, final = 0.396161 8.67266e-12 Final line search alpha, max atom move = 1 8.67266e-12 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0361 | 1.0361 | 1.0361 | 0.0 | 77.76 Neigh | 0.082883 | 0.082883 | 0.082883 | 0.0 | 6.22 Comm | 0.04366 | 0.04366 | 0.04366 | 0.0 | 3.28 Output | 0.00018835 | 0.00018835 | 0.00018835 | 0.0 | 0.01 Modify | 0.00082731 | 0.00082731 | 0.00082731 | 0.0 | 0.06 Other | | 0.1688 | | | 12.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48400 ave 48400 max 48400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48400 Ave neighs/atom = 417.241 Neighbor list builds = 88 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 442840 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 442840 -128.69934 -128.69934 -63.647167 23.19851 -19.18527 -194.95474 -128.69934 0 442900 -128.70096 -128.70096 -2.0393146 -5.99118 1.4094686 -1.5362324 -128.70096 0 443000 -128.70103 -128.70103 -0.1067534 0.2986971 -0.73515004 0.11619274 -128.70103 0 443100 -128.70103 -128.70103 -0.25949583 -0.17673597 -0.15127524 -0.45047627 -128.70103 0 443200 -128.70103 -128.70103 -0.0040608606 -0.0021522553 -0.013485136 0.0034548098 -128.70103 0 443268 -128.70103 -128.70103 7.2608501e-05 -0.00032783426 0.00049298047 5.2679294e-05 -128.70103 0 Loop time of 0.741377 on 1 procs for 428 steps with 116 atoms 87.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.69934479 -128.701034159 -128.701034159 Force two-norm initial, final = 0.564167 2.95597e-06 Force max component initial, final = 0.546547 1.38176e-06 Final line search alpha, max atom move = 1 1.38176e-06 Iterations, force evaluations = 428 856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4905 | 0.4905 | 0.4905 | 0.0 | 66.16 Neigh | 0.1563 | 0.1563 | 0.1563 | 0.0 | 21.08 Comm | 0.025923 | 0.025923 | 0.025923 | 0.0 | 3.50 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.01 Modify | 0.00042558 | 0.00042558 | 0.00042558 | 0.0 | 0.06 Other | | 0.06815 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7447 ave 7447 max 7447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48462 ave 48462 max 48462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48462 Ave neighs/atom = 417.776 Neighbor list builds = 112 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 443268 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 443268 -128.74383 -128.74383 -80.995446 26.954725 -24.783638 -245.15743 -128.74383 0 443300 -128.74637 -128.74637 -4.180952 -2.8211404 -3.3489916 -6.372724 -128.74637 0 443400 -128.74652 -128.74652 -0.90704159 -0.50451706 -1.6289494 -0.58765832 -128.74652 0 443500 -128.74656 -128.74656 0.048821672 -0.33194141 0.03577677 0.44262966 -128.74656 0 443600 -128.74656 -128.74656 0.0088398387 0.077835108 0.064108073 -0.11542366 -128.74656 0 443700 -128.74656 -128.74656 0.0079616277 0.038587564 -0.0026527787 -0.012049903 -128.74656 0 443800 -128.74656 -128.74656 -0.00037164475 -0.0028098992 -0.0031273297 0.0048222946 -128.74656 0 443900 -128.74656 -128.74656 0.00036437743 -0.001316417 0.00073009164 0.0016794577 -128.74656 0 444000 -128.74656 -128.74656 -1.6902146e-06 2.5325146e-05 2.2146783e-05 -5.2542573e-05 -128.74656 0 444100 -128.74656 -128.74656 -1.176936e-08 -1.1513131e-08 -1.0547703e-08 -1.3247246e-08 -128.74656 0 444149 -128.74656 -128.74656 -2.9357518e-09 -1.735212e-09 -3.9150861e-09 -3.1569574e-09 -128.74656 0 Loop time of 1.95692 on 1 procs for 881 steps with 116 atoms 83.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.743831952 -128.746556977 -128.746556977 Force two-norm initial, final = 0.708904 1.81799e-11 Force max component initial, final = 0.687126 1.09703e-11 Final line search alpha, max atom move = 1 1.09703e-11 Iterations, force evaluations = 881 1762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3874 | 1.3874 | 1.3874 | 0.0 | 70.90 Neigh | 0.23944 | 0.23944 | 0.23944 | 0.0 | 12.24 Comm | 0.10318 | 0.10318 | 0.10318 | 0.0 | 5.27 Output | 0.016352 | 0.016352 | 0.016352 | 0.0 | 0.84 Modify | 0.0011637 | 0.0011637 | 0.0011637 | 0.0 | 0.06 Other | | 0.2094 | | | 10.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48462 ave 48462 max 48462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48462 Ave neighs/atom = 417.776 Neighbor list builds = 152 Dangerous builds = 107 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 444149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 444149 -128.79774 -128.79774 -94.012138 33.251846 -28.469745 -286.81852 -128.79774 0 444200 -128.80143 -128.80143 20.038743 0.20177545 30.13787 29.776583 -128.80143 0 444300 -128.80159 -128.80159 -0.1179465 -0.1415505 -0.14480918 -0.067479826 -128.80159 0 444400 -128.80159 -128.80159 0.15667033 0.33841366 -0.051300957 0.1828983 -128.80159 0 444500 -128.80159 -128.80159 0.18118505 0.12370872 0.18183311 0.23801331 -128.80159 0 444600 -128.80159 -128.80159 0.19326707 0.31817835 0.10276025 0.15886262 -128.80159 0 444700 -128.80159 -128.80159 -0.0057811831 0.16114535 -0.043651325 -0.13483758 -128.80159 0 444800 -128.80159 -128.80159 -0.00071942521 -0.0071831607 0.0045776245 0.00044726048 -128.80159 0 444900 -128.80159 -128.80159 4.8327997e-06 5.7184021e-06 6.6369637e-06 2.1430332e-06 -128.80159 0 445000 -128.80159 -128.80159 -7.6168854e-08 -1.0800781e-07 -9.4981663e-08 -2.551709e-08 -128.80159 0 445100 -128.80159 -128.80159 -3.3877084e-09 7.2402844e-10 -6.2957918e-09 -4.5913618e-09 -128.80159 0 445123 -128.80159 -128.80159 -4.1542926e-09 -1.1800187e-09 -4.3774572e-09 -6.9054019e-09 -128.80159 0 Loop time of 2.47833 on 1 procs for 974 steps with 116 atoms 65.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.797739844 -128.801589064 -128.801589064 Force two-norm initial, final = 0.829987 2.37232e-11 Force max component initial, final = 0.803654 1.93491e-11 Final line search alpha, max atom move = 1 1.93491e-11 Iterations, force evaluations = 974 1948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9349 | 1.9349 | 1.9349 | 0.0 | 78.07 Neigh | 0.16116 | 0.16116 | 0.16116 | 0.0 | 6.50 Comm | 0.099474 | 0.099474 | 0.099474 | 0.0 | 4.01 Output | 0.00025487 | 0.00025487 | 0.00025487 | 0.0 | 0.01 Modify | 0.0012147 | 0.0012147 | 0.0012147 | 0.0 | 0.05 Other | | 0.2813 | | | 11.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48486 ave 48486 max 48486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48486 Ave neighs/atom = 417.983 Neighbor list builds = 128 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 445123 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 445123 -128.85971 -128.85971 -105.45347 36.670199 -32.308286 -320.72234 -128.85971 0 445200 -128.86452 -128.86452 -8.3631162 -4.6786815 -1.5537552 -18.856912 -128.86452 0 445300 -128.86463 -128.86463 -0.59130982 -0.49167937 0.76457901 -2.0468291 -128.86463 0 445400 -128.86464 -128.86464 0.23689259 -0.009188799 0.36817492 0.35169165 -128.86464 0 445500 -128.86464 -128.86464 0.027218036 -0.027327954 0.18116769 -0.072185624 -128.86464 0 445600 -128.86464 -128.86464 0.0004176486 0.0018438782 0.021639814 -0.022230746 -128.86464 0 445700 -128.86464 -128.86464 0.0027599755 0.006465036 0.0042445344 -0.0024296439 -128.86464 0 445800 -128.86464 -128.86464 -0.0016410144 -0.00092340271 -0.00099823739 -0.0030014031 -128.86464 0 445900 -128.86464 -128.86464 -9.9370143e-08 2.9829344e-07 2.6803659e-07 -8.6444046e-07 -128.86464 0 445926 -128.86464 -128.86464 -8.7746421e-06 -8.7898813e-06 -8.5214539e-06 -9.0125912e-06 -128.86464 0 Loop time of 1.78771 on 1 procs for 803 steps with 116 atoms 69.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.859713265 -128.864636526 -128.864636526 Force two-norm initial, final = 0.928064 4.26133e-08 Force max component initial, final = 0.898339 2.52452e-08 Final line search alpha, max atom move = 1 2.52452e-08 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4502 | 1.4502 | 1.4502 | 0.0 | 81.12 Neigh | 0.13466 | 0.13466 | 0.13466 | 0.0 | 7.53 Comm | 0.047062 | 0.047062 | 0.047062 | 0.0 | 2.63 Output | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.01 Modify | 0.00087786 | 0.00087786 | 0.00087786 | 0.0 | 0.05 Other | | 0.1547 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48478 ave 48478 max 48478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48478 Ave neighs/atom = 417.914 Neighbor list builds = 130 Dangerous builds = 92 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 445926 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 445926 -128.92709 -128.92709 -114.70286 36.380524 -38.844289 -341.64482 -128.92709 0 446000 -128.93262 -128.93262 -0.88669474 -20.755603 20.216236 -2.120718 -128.93262 0 446100 -128.93271 -128.93271 -0.46494043 -0.12802355 -0.58943542 -0.67736231 -128.93271 0 446200 -128.93271 -128.93271 0.36669552 -1.4251844 1.1772377 1.3480333 -128.93271 0 446300 -128.93271 -128.93271 -0.093031617 0.22480699 0.31874455 -0.82264639 -128.93271 0 446400 -128.93271 -128.93271 0.13967133 0.25703811 0.08607431 0.075901567 -128.93271 0 446500 -128.93271 -128.93271 0.037950066 0.068997944 -0.020570903 0.065423158 -128.93271 0 446600 -128.93271 -128.93271 0.060607789 0.00086816201 0.10028091 0.080674291 -128.93271 0 446700 -128.93271 -128.93271 0.0042389445 0.01581535 -0.011690386 0.0085918694 -128.93271 0 446800 -128.93271 -128.93271 0.00067123658 -0.0044229155 2.3553317e-05 0.0064130719 -128.93271 0 446900 -128.93271 -128.93271 0.00051750009 0.00037452854 0.00077234498 0.00040562674 -128.93271 0 446995 -128.93271 -128.93271 -9.0337024e-05 -0.00018108415 -0.00016568174 7.5754817e-05 -128.93271 0 Loop time of 1.72196 on 1 procs for 1069 steps with 116 atoms 90.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.927093118 -128.932709044 -128.932709044 Force two-norm initial, final = 0.988815 7.98429e-07 Force max component initial, final = 0.956573 5.06754e-07 Final line search alpha, max atom move = 1 5.06754e-07 Iterations, force evaluations = 1069 2138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3396 | 1.3396 | 1.3396 | 0.0 | 77.80 Neigh | 0.11971 | 0.11971 | 0.11971 | 0.0 | 6.95 Comm | 0.089978 | 0.089978 | 0.089978 | 0.0 | 5.23 Output | 0.00024986 | 0.00024986 | 0.00024986 | 0.0 | 0.01 Modify | 0.0011008 | 0.0011008 | 0.0011008 | 0.0 | 0.06 Other | | 0.1713 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48483 ave 48483 max 48483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48483 Ave neighs/atom = 417.957 Neighbor list builds = 122 Dangerous builds = 86 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 446995 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 446995 -128.99479 -128.99479 -111.55742 36.944016 -39.739149 -331.87712 -128.99479 0 447000 -128.99825 -128.99825 72.598739 156.41485 181.26986 -119.88849 -128.99825 0 447100 -129.00016 -129.00016 0.22157435 1.3975802 -0.2448897 -0.4879675 -129.00016 0 447200 -129.00021 -129.00021 0.079276386 0.21753953 -0.58217242 0.60246205 -129.00021 0 447300 -129.00021 -129.00021 0.37454734 0.34069771 0.040075785 0.74286853 -129.00021 0 447400 -129.00021 -129.00021 0.23210421 0.17825871 0.21807795 0.29997598 -129.00021 0 447500 -129.00021 -129.00021 -0.067588568 -0.20405699 0.017112859 -0.015821572 -129.00021 0 447600 -129.00021 -129.00021 -0.031018961 0.0084687273 -0.060435781 -0.041089829 -129.00021 0 447700 -129.00021 -129.00021 -0.014522271 -0.017799071 -0.012277408 -0.013490334 -129.00021 0 447800 -129.00021 -129.00021 -0.0011059037 -7.9761416e-05 -0.0018127781 -0.0014251717 -129.00021 0 447900 -129.00021 -129.00021 -1.4659912e-06 -1.4354962e-06 -1.9276893e-06 -1.034788e-06 -129.00021 0 448000 -129.00021 -129.00021 -6.8885666e-08 -5.1261068e-07 -4.1967599e-08 3.4792128e-07 -129.00021 0 448100 -129.00021 -129.00021 5.1512121e-09 -1.9560127e-09 2.5913843e-09 1.4818265e-08 -129.00021 0 448103 -129.00021 -129.00021 1.5254218e-09 1.6830657e-09 -1.5238956e-10 3.0455893e-09 -129.00021 0 Loop time of 1.61941 on 1 procs for 1108 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.994793348 -129.000206275 -129.000206275 Force two-norm initial, final = 0.961896 1.11963e-11 Force max component initial, final = 0.928849 8.52447e-12 Final line search alpha, max atom move = 1 8.52447e-12 Iterations, force evaluations = 1108 2216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2906 | 1.2906 | 1.2906 | 0.0 | 79.70 Neigh | 0.109 | 0.109 | 0.109 | 0.0 | 6.73 Comm | 0.059183 | 0.059183 | 0.059183 | 0.0 | 3.65 Output | 0.00028157 | 0.00028157 | 0.00028157 | 0.0 | 0.02 Modify | 0.0011649 | 0.0011649 | 0.0011649 | 0.0 | 0.07 Other | | 0.1592 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48515 ave 48515 max 48515 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48515 Ave neighs/atom = 418.233 Neighbor list builds = 113 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 448103 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 448103 -129.05443 -129.05443 -98.535966 32.515823 -39.305221 -288.8185 -129.05443 0 448200 -129.05843 -129.05843 1.928786 0.17606893 2.7622955 2.8479935 -129.05843 0 448300 -129.05847 -129.05847 -0.3592784 -0.088542828 -0.24238917 -0.74690322 -129.05847 0 448400 -129.05847 -129.05847 -0.15560985 0.045363806 -0.17052633 -0.34166704 -129.05847 0 448500 -129.05847 -129.05847 -0.017798214 -0.005599705 -0.016420348 -0.031374588 -129.05847 0 448600 -129.05847 -129.05847 -0.031564431 -0.057462724 -0.086098663 0.048868094 -129.05847 0 448700 -129.05847 -129.05847 -0.029098342 -0.011373149 -0.087459208 0.01153733 -129.05847 0 448800 -129.05847 -129.05847 -0.042398819 -0.05295421 -0.074979107 0.00073686099 -129.05847 0 448900 -129.05847 -129.05847 -0.00020694793 0.0032602938 -0.0039196063 3.8468756e-05 -129.05847 0 448901 -129.05847 -129.05847 -0.00088038587 0.00043750914 0.00030826894 -0.0033869357 -129.05847 0 Loop time of 1.46873 on 1 procs for 798 steps with 116 atoms 82.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.054430127 -129.058474792 -129.058474792 Force two-norm initial, final = 0.838504 9.74651e-06 Force max component initial, final = 0.808027 9.47628e-06 Final line search alpha, max atom move = 1 9.47628e-06 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1655 | 1.1655 | 1.1655 | 0.0 | 79.35 Neigh | 0.12145 | 0.12145 | 0.12145 | 0.0 | 8.27 Comm | 0.05894 | 0.05894 | 0.05894 | 0.0 | 4.01 Output | 0.00019217 | 0.00019217 | 0.00019217 | 0.0 | 0.01 Modify | 0.00081062 | 0.00081062 | 0.00081062 | 0.0 | 0.06 Other | | 0.1218 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48587 ave 48587 max 48587 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48587 Ave neighs/atom = 418.853 Neighbor list builds = 132 Dangerous builds = 91 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 448901 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 448901 -129.09472 -129.09472 -62.845832 29.651559 -31.560502 -186.62855 -129.09472 0 449000 -129.09641 -129.09641 -0.4119023 0.068293845 0.8584719 -2.1624726 -129.09641 0 449100 -129.09644 -129.09644 -1.5261124 -3.0306488 -1.0703315 -0.47735678 -129.09644 0 449200 -129.09644 -129.09644 0.28461088 -0.31106729 0.50471992 0.66018001 -129.09644 0 449300 -129.09644 -129.09644 -0.014765452 -0.0022307838 -0.0363385 -0.0057270725 -129.09644 0 449400 -129.09644 -129.09644 0.00028410609 0.00078830568 -3.6413799e-05 0.00010042638 -129.09644 0 449500 -129.09644 -129.09644 0.0016468936 -0.00101779 0.0010667013 0.0048917695 -129.09644 0 449600 -129.09644 -129.09644 9.2116561e-05 0.00090624819 -0.0014133316 0.00078343311 -129.09644 0 449700 -129.09644 -129.09644 -1.0786764e-06 -1.7494471e-06 -3.9179838e-06 2.4314017e-06 -129.09644 0 449800 -129.09644 -129.09644 5.0868114e-10 2.1347667e-09 2.0980496e-10 -8.1852827e-10 -129.09644 0 449804 -129.09644 -129.09644 2.1162066e-09 2.2494184e-09 2.1107089e-09 1.9884926e-09 -129.09644 0 Loop time of 1.43454 on 1 procs for 903 steps with 116 atoms 87.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.094720956 -129.096443584 -129.096443584 Force two-norm initial, final = 0.547999 1.46159e-11 Force max component initial, final = 0.521962 6.28911e-12 Final line search alpha, max atom move = 1 6.28911e-12 Iterations, force evaluations = 903 1806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1383 | 1.1383 | 1.1383 | 0.0 | 79.35 Neigh | 0.10167 | 0.10167 | 0.10167 | 0.0 | 7.09 Comm | 0.046672 | 0.046672 | 0.046672 | 0.0 | 3.25 Output | 0.00020957 | 0.00020957 | 0.00020957 | 0.0 | 0.01 Modify | 0.00092387 | 0.00092387 | 0.00092387 | 0.0 | 0.06 Other | | 0.1468 | | | 10.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48627 ave 48627 max 48627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48627 Ave neighs/atom = 419.198 Neighbor list builds = 118 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 449804 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 449804 -129.10412 -129.10412 -13.113143 20.264781 -19.042552 -40.561659 -129.10412 0 449900 -129.1042 -129.1042 -0.52815928 -0.10038095 -0.52115593 -0.96294095 -129.1042 0 450000 -129.10421 -129.10421 0.048699986 0.020389312 -0.13431408 0.26002472 -129.10421 0 450100 -129.10421 -129.10421 0.0083706139 -0.014984553 0.008174542 0.031921852 -129.10421 0 450101 -129.10421 -129.10421 -0.010848348 -0.0093644667 -0.018670625 -0.0045099516 -129.10421 0 Loop time of 0.610828 on 1 procs for 297 steps with 116 atoms 78.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.104124711 -129.10420563 -129.10420563 Force two-norm initial, final = 0.139771 6.94086e-05 Force max component initial, final = 0.11342 5.22077e-05 Final line search alpha, max atom move = 1 5.22077e-05 Iterations, force evaluations = 297 594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45089 | 0.45089 | 0.45089 | 0.0 | 73.82 Neigh | 0.084392 | 0.084392 | 0.084392 | 0.0 | 13.82 Comm | 0.031736 | 0.031736 | 0.031736 | 0.0 | 5.20 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.01 Modify | 0.00033188 | 0.00033188 | 0.00033188 | 0.0 | 0.05 Other | | 0.04339 | | | 7.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7447 ave 7447 max 7447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48620 ave 48620 max 48620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48620 Ave neighs/atom = 419.138 Neighbor list builds = 72 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 450101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 450101 -129.07763 -129.07763 46.752113 9.2103973 -3.2251022 134.27104 -129.07763 0 450200 -129.07843 -129.07843 -0.35059483 -0.77915675 -1.4190456 1.1464179 -129.07843 0 450300 -129.07844 -129.07844 0.13683247 -0.2066974 0.36488127 0.25231355 -129.07844 0 450400 -129.07844 -129.07844 0.056185737 0.039909394 0.047903449 0.080744369 -129.07844 0 450500 -129.07844 -129.07844 -0.022598791 -0.032700057 -0.034307437 -0.00078888 -129.07844 0 450600 -129.07844 -129.07844 -0.0026693299 -0.00231698 -0.00426333 -0.0014276797 -129.07844 0 450700 -129.07844 -129.07844 -1.5994628e-06 8.2644062e-05 -3.4336144e-05 -5.3106307e-05 -129.07844 0 450800 -129.07844 -129.07844 -8.3080628e-06 -4.7276093e-06 -0.00011958001 9.9383432e-05 -129.07844 0 450900 -129.07844 -129.07844 2.5898489e-09 2.2301475e-09 -1.3287653e-09 6.8681644e-09 -129.07844 0 450912 -129.07844 -129.07844 -4.3172404e-11 -1.6076463e-09 -9.0004255e-10 2.3781716e-09 -129.07844 0 Loop time of 1.36137 on 1 procs for 811 steps with 116 atoms 84.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.077634695 -129.078438372 -129.078438372 Force two-norm initial, final = 0.385362 1.91826e-11 Force max component initial, final = 0.375439 6.64945e-12 Final line search alpha, max atom move = 1 6.64945e-12 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.094 | 1.094 | 1.094 | 0.0 | 80.36 Neigh | 0.0655 | 0.0655 | 0.0655 | 0.0 | 4.81 Comm | 0.0589 | 0.0589 | 0.0589 | 0.0 | 4.33 Output | 0.00018644 | 0.00018644 | 0.00018644 | 0.0 | 0.01 Modify | 0.00087929 | 0.00087929 | 0.00087929 | 0.0 | 0.06 Other | | 0.1419 | | | 10.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48556 ave 48556 max 48556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48556 Ave neighs/atom = 418.586 Neighbor list builds = 72 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 450912 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 450912 -129.02108 -129.02108 100.82321 -3.2827507 12.70338 293.04901 -129.02108 0 451000 -129.02469 -129.02469 -0.9947934 -1.0627892 -0.69997479 -1.2216162 -129.02469 0 451100 -129.02474 -129.02474 0.56736166 2.4587824 -0.0035517224 -0.75314569 -129.02474 0 451200 -129.02474 -129.02474 0.078675367 0.15791195 -0.064534989 0.14264914 -129.02474 0 451300 -129.02474 -129.02474 0.022589684 0.083130908 -0.07545005 0.060088194 -129.02474 0 451400 -129.02474 -129.02474 0.0013139672 0.030079408 0.029285661 -0.055423167 -129.02474 0 451500 -129.02474 -129.02474 0.013828566 0.0072489499 0.022220296 0.012016453 -129.02474 0 451600 -129.02474 -129.02474 -0.010333224 -0.083495523 -0.046599206 0.099095055 -129.02474 0 451700 -129.02474 -129.02474 0.0017360287 0.0025017321 -0.0033776479 0.006084002 -129.02474 0 451800 -129.02474 -129.02474 1.631883e-05 2.2314855e-05 5.3695724e-05 -2.705409e-05 -129.02474 0 451900 -129.02474 -129.02474 8.2314213e-07 -6.825613e-06 2.985269e-06 6.3097704e-06 -129.02474 0 452000 -129.02474 -129.02474 3.9519687e-07 7.3391436e-07 -4.6037448e-08 4.9771369e-07 -129.02474 0 452064 -129.02474 -129.02474 -2.0233366e-09 -1.3093592e-09 -2.7957618e-09 -1.9648888e-09 -129.02474 0 Loop time of 1.53899 on 1 procs for 1152 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.021076333 -129.024737229 -129.024737229 Force two-norm initial, final = 0.839853 1.19147e-11 Force max component initial, final = 0.819514 7.82037e-12 Final line search alpha, max atom move = 1 7.82037e-12 Iterations, force evaluations = 1152 2304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2349 | 1.2349 | 1.2349 | 0.0 | 80.24 Neigh | 0.10336 | 0.10336 | 0.10336 | 0.0 | 6.72 Comm | 0.055842 | 0.055842 | 0.055842 | 0.0 | 3.63 Output | 0.00021577 | 0.00021577 | 0.00021577 | 0.0 | 0.01 Modify | 0.0011568 | 0.0011568 | 0.0011568 | 0.0 | 0.08 Other | | 0.1435 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48516 ave 48516 max 48516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48516 Ave neighs/atom = 418.241 Neighbor list builds = 116 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 452064 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 452064 -128.94747 -128.94747 136.29799 -18.962262 22.912438 404.9438 -128.94747 0 452100 -128.95358 -128.95358 -4.9829164 -5.0667679 -4.7108009 -5.1711805 -128.95358 0 452200 -128.95404 -128.95404 -2.3342631 4.4252144 -4.1873474 -7.2406562 -128.95404 0 452300 -128.95404 -128.95404 -0.1761946 -0.74012542 -0.14408628 0.35562791 -128.95404 0 452400 -128.95404 -128.95404 -0.029961564 0.039264356 0.027048175 -0.15619722 -128.95404 0 452500 -128.95405 -128.95405 0.05045721 -0.012521965 -0.013144828 0.17703842 -128.95405 0 452600 -128.95405 -128.95405 0.022950073 0.07029235 0.078280212 -0.079722342 -128.95405 0 452700 -128.95405 -128.95405 0.092465011 0.24216451 0.045739653 -0.010509133 -128.95405 0 452800 -128.95405 -128.95405 0.00037481961 -0.0032224382 0.0035440908 0.00080280623 -128.95405 0 452900 -128.95405 -128.95405 -0.00034422343 -0.00067342304 0.0005360561 -0.00089530335 -128.95405 0 453000 -128.95405 -128.95405 -2.2776039e-06 -2.3971755e-06 -2.4108017e-06 -2.0248346e-06 -128.95405 0 453100 -128.95405 -128.95405 3.4305748e-09 -1.0174798e-08 5.6783359e-09 1.4788186e-08 -128.95405 0 453102 -128.95405 -128.95405 -4.6454275e-09 3.6502617e-09 6.299681e-10 -1.8216512e-08 -128.95405 0 Loop time of 1.39944 on 1 procs for 1038 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.947470248 -128.954045204 -128.954045204 Force two-norm initial, final = 1.16189 5.38265e-11 Force max component initial, final = 1.13276 5.09534e-11 Final line search alpha, max atom move = 1 5.09534e-11 Iterations, force evaluations = 1038 2076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1198 | 1.1198 | 1.1198 | 0.0 | 80.01 Neigh | 0.096253 | 0.096253 | 0.096253 | 0.0 | 6.88 Comm | 0.050408 | 0.050408 | 0.050408 | 0.0 | 3.60 Output | 0.0002389 | 0.0002389 | 0.0002389 | 0.0 | 0.02 Modify | 0.001035 | 0.001035 | 0.001035 | 0.0 | 0.07 Other | | 0.1318 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48427 ave 48427 max 48427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48427 Ave neighs/atom = 417.474 Neighbor list builds = 106 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 453102 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 453102 -128.86905 -128.86905 152.47997 -24.672153 27.975621 454.13643 -128.86905 0 453200 -128.87705 -128.87705 2.4422536 11.341164 -0.9622789 -3.0521248 -128.87705 0 453300 -128.87708 -128.87708 -2.7843933 -7.4771486 0.32682283 -1.2028541 -128.87708 0 453400 -128.87709 -128.87709 0.078806613 -0.35784595 0.19988193 0.39438386 -128.87709 0 453500 -128.87709 -128.87709 0.26220333 0.21328914 0.43180478 0.14151607 -128.87709 0 453600 -128.87709 -128.87709 0.031300123 -0.011217914 0.051259409 0.053858874 -128.87709 0 453700 -128.87709 -128.87709 -3.5569387e-06 2.7666165e-05 -6.7616185e-05 2.9279204e-05 -128.87709 0 453800 -128.87709 -128.87709 -3.6934928e-06 1.4394144e-05 2.5222247e-05 -5.0696869e-05 -128.87709 0 453900 -128.87709 -128.87709 5.1725982e-09 5.699555e-09 3.4402069e-09 6.3780327e-09 -128.87709 0 453904 -128.87709 -128.87709 -1.1988866e-09 2.8207796e-10 9.3131459e-10 -4.8100523e-09 -128.87709 0 Loop time of 1.13521 on 1 procs for 802 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.86905031 -128.877087037 -128.877087037 Force two-norm initial, final = 1.30383 2.11035e-11 Force max component initial, final = 1.27087 1.34597e-11 Final line search alpha, max atom move = 1 1.34597e-11 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85945 | 0.85945 | 0.85945 | 0.0 | 75.71 Neigh | 0.13076 | 0.13076 | 0.13076 | 0.0 | 11.52 Comm | 0.042902 | 0.042902 | 0.042902 | 0.0 | 3.78 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.01 Modify | 0.00078535 | 0.00078535 | 0.00078535 | 0.0 | 0.07 Other | | 0.1011 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48427 ave 48427 max 48427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48427 Ave neighs/atom = 417.474 Neighbor list builds = 148 Dangerous builds = 102 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 453904 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 453904 -128.79382 -128.79382 148.80841 -34.44789 27.995058 452.87807 -128.79382 0 454000 -128.80162 -128.80162 -2.9341604 -0.11926312 -3.9536074 -4.7296106 -128.80162 0 454100 -128.80171 -128.80171 -0.42189082 -2.3121124 -1.5983925 2.6448325 -128.80171 0 454200 -128.80171 -128.80171 -0.48807459 -0.82240775 -0.43686393 -0.20495209 -128.80171 0 454300 -128.80171 -128.80171 -0.00097866603 0.00061651575 -0.0069809681 0.0034284542 -128.80171 0 454400 -128.80171 -128.80171 0.006865612 0.013517669 -0.013063082 0.020142249 -128.80171 0 454500 -128.80171 -128.80171 0.0089910197 0.0045168973 0.010100053 0.012356109 -128.80171 0 454600 -128.80171 -128.80171 0.0029072263 0.012295167 -0.011155809 0.0075823215 -128.80171 0 454700 -128.80171 -128.80171 0.00083096373 0.0023758059 -0.0011625292 0.0012796145 -128.80171 0 454739 -128.80171 -128.80171 0.00012549202 0.00023910564 0.0021150036 -0.0019776332 -128.80171 0 Loop time of 1.25763 on 1 procs for 835 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.793824215 -128.80171234 -128.80171234 Force two-norm initial, final = 1.30206 8.14573e-06 Force max component initial, final = 1.26792 5.9237e-06 Final line search alpha, max atom move = 1 5.9237e-06 Iterations, force evaluations = 835 1670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9853 | 0.9853 | 0.9853 | 0.0 | 78.35 Neigh | 0.10295 | 0.10295 | 0.10295 | 0.0 | 8.19 Comm | 0.046279 | 0.046279 | 0.046279 | 0.0 | 3.68 Output | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.01 Modify | 0.00088 | 0.00088 | 0.00088 | 0.0 | 0.07 Other | | 0.1221 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48407 ave 48407 max 48407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48407 Ave neighs/atom = 417.302 Neighbor list builds = 114 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 454739 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 454739 -128.72594 -128.72594 141.45123 -33.192324 29.655153 427.89086 -128.72594 0 454800 -128.73248 -128.73248 32.077514 3.0672127 78.866611 14.29872 -128.73248 0 454900 -128.73278 -128.73278 -0.15362016 -0.26359722 -0.18342195 -0.013841307 -128.73278 0 455000 -128.73278 -128.73278 -0.077221475 -0.20820023 0.056911166 -0.080375364 -128.73278 0 455100 -128.73278 -128.73278 -0.37560443 -0.67010041 -0.17489634 -0.28181654 -128.73278 0 455200 -128.73278 -128.73278 -0.034684336 -0.0017196318 -0.046775309 -0.055558068 -128.73278 0 455300 -128.73278 -128.73278 0.013960504 0.013314945 0.017964597 0.010601969 -128.73278 0 455400 -128.73278 -128.73278 0.0017835014 -0.012084884 0.007157831 0.010277557 -128.73278 0 455500 -128.73278 -128.73278 4.8838833e-06 8.4051486e-06 4.3197013e-05 -3.6950512e-05 -128.73278 0 455583 -128.73278 -128.73278 9.4108246e-07 2.4014556e-05 -1.9852341e-05 -1.3389683e-06 -128.73278 0 Loop time of 1.31192 on 1 procs for 844 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.725938824 -128.732784042 -128.732784042 Force two-norm initial, final = 1.23017 1.29415e-07 Force max component initial, final = 1.19851 6.72998e-08 Final line search alpha, max atom move = 1 6.72998e-08 Iterations, force evaluations = 844 1688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0251 | 1.0251 | 1.0251 | 0.0 | 78.14 Neigh | 0.10805 | 0.10805 | 0.10805 | 0.0 | 8.24 Comm | 0.047964 | 0.047964 | 0.047964 | 0.0 | 3.66 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.01 Modify | 0.00097919 | 0.00097919 | 0.00097919 | 0.0 | 0.07 Other | | 0.1296 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48345 ave 48345 max 48345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48345 Ave neighs/atom = 416.767 Neighbor list builds = 104 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 455583 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 455583 -128.66748 -128.66748 120.49608 -33.525516 23.88313 371.13064 -128.66748 0 455600 -128.67197 -128.67197 15.917596 23.506927 20.769788 3.476073 -128.67197 0 455700 -128.67273 -128.67273 -1.6797484 1.6737775 -2.7632972 -3.9497256 -128.67273 0 455800 -128.67274 -128.67274 0.069718436 -1.9550202 0.88085934 1.2833162 -128.67274 0 455900 -128.67274 -128.67274 0.44728279 0.39246882 0.41871606 0.5306635 -128.67274 0 456000 -128.67274 -128.67274 -0.0086307722 -0.015455654 -0.048445297 0.038008634 -128.67274 0 456100 -128.67274 -128.67274 -0.020390184 -0.04632295 -0.062175897 0.047328296 -128.67274 0 456200 -128.67274 -128.67274 -0.0057268664 -0.0057256514 -0.029084637 0.017629689 -128.67274 0 456300 -128.67274 -128.67274 -0.022064049 -0.017020328 -0.022849486 -0.026322331 -128.67274 0 456400 -128.67274 -128.67274 -0.00036557153 -0.0021663862 0.00034563577 0.00072403584 -128.67274 0 456500 -128.67274 -128.67274 -0.00070622179 -2.8144292e-05 -0.00087224051 -0.0012182806 -128.67274 0 456600 -128.67274 -128.67274 2.1502888e-05 1.0708252e-05 5.37241e-05 7.6312403e-08 -128.67274 0 456651 -128.67274 -128.67274 8.2220377e-07 8.5185242e-09 4.9955032e-07 1.9585425e-06 -128.67274 0 Loop time of 1.57872 on 1 procs for 1068 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.667476138 -128.672743835 -128.672743835 Force two-norm initial, final = 1.06834 4.05505e-08 Force max component initial, final = 1.03999 8.13659e-09 Final line search alpha, max atom move = 1 8.13659e-09 Iterations, force evaluations = 1068 2136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.24 | 1.24 | 1.24 | 0.0 | 78.54 Neigh | 0.12722 | 0.12722 | 0.12722 | 0.0 | 8.06 Comm | 0.058081 | 0.058081 | 0.058081 | 0.0 | 3.68 Output | 0.00027108 | 0.00027108 | 0.00027108 | 0.0 | 0.02 Modify | 0.0011272 | 0.0011272 | 0.0011272 | 0.0 | 0.07 Other | | 0.152 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48311 ave 48311 max 48311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48311 Ave neighs/atom = 416.474 Neighbor list builds = 132 Dangerous builds = 88 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 456651 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 456651 -128.61885 -128.61885 102.39815 -30.112174 20.351019 316.95562 -128.61885 0 456700 -128.62241 -128.62241 1.0169526 2.1124231 0.5426772 0.39575733 -128.62241 0 456800 -128.62262 -128.62262 -1.6375575 -0.41018163 -2.0043864 -2.4981045 -128.62262 0 456900 -128.62263 -128.62263 -1.2447549 0.88722079 -1.4245305 -3.1969549 -128.62263 0 457000 -128.62263 -128.62263 -0.75180362 -0.44720082 -0.69598223 -1.1122278 -128.62263 0 457100 -128.62263 -128.62263 -0.049967729 -0.029852298 -0.073952843 -0.046098044 -128.62263 0 457200 -128.62263 -128.62263 -3.7564112e-05 -7.2317892e-05 -0.00017784303 0.00013746859 -128.62263 0 457300 -128.62263 -128.62263 -1.6648229e-05 0.00016209727 -0.00036636785 0.0001543259 -128.62263 0 457400 -128.62263 -128.62263 -2.1871235e-09 -5.7704831e-09 -1.2620874e-08 1.1829986e-08 -128.62263 0 457444 -128.62263 -128.62263 -2.2840864e-08 7.6465924e-09 -9.7161762e-09 -6.6453007e-08 -128.62263 0 Loop time of 1.22777 on 1 procs for 793 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.618848733 -128.622631371 -128.622631371 Force two-norm initial, final = 0.912236 1.95367e-10 Force max component initial, final = 0.888528 1.86287e-10 Final line search alpha, max atom move = 1 1.86287e-10 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9351 | 0.9351 | 0.9351 | 0.0 | 76.16 Neigh | 0.1279 | 0.1279 | 0.1279 | 0.0 | 10.42 Comm | 0.046662 | 0.046662 | 0.046662 | 0.0 | 3.80 Output | 0.00016427 | 0.00016427 | 0.00016427 | 0.0 | 0.01 Modify | 0.00086808 | 0.00086808 | 0.00086808 | 0.0 | 0.07 Other | | 0.1171 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7447 ave 7447 max 7447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48311 ave 48311 max 48311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48311 Ave neighs/atom = 416.474 Neighbor list builds = 128 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 457444 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 457444 -128.58025 -128.58025 80.507417 -24.538233 15.800183 250.2603 -128.58025 0 457500 -128.58255 -128.58255 -1.4834973 -1.2042858 -9.6621316 6.4159256 -128.58255 0 457600 -128.58267 -128.58267 -0.37864951 0.18086054 -2.5454272 1.2286181 -128.58267 0 457700 -128.58267 -128.58267 0.024349142 0.018619395 0.021814326 0.032613705 -128.58267 0 457800 -128.58267 -128.58267 0.025629179 -0.032629858 0.26128414 -0.15176675 -128.58267 0 457900 -128.58267 -128.58267 9.2204917e-05 0.00085174797 9.6525646e-05 -0.00067165886 -128.58267 0 458000 -128.58267 -128.58267 6.7156173e-08 -5.6875173e-08 -4.1262914e-07 6.7097283e-07 -128.58267 0 458052 -128.58267 -128.58267 -1.5990827e-09 -5.0015214e-09 -1.0592773e-10 3.1020104e-10 -128.58267 0 Loop time of 0.924143 on 1 procs for 608 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.580250847 -128.582674318 -128.582674318 Force two-norm initial, final = 0.720751 1.54467e-11 Force max component initial, final = 0.701802 1.40301e-11 Final line search alpha, max atom move = 1 1.40301e-11 Iterations, force evaluations = 608 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71754 | 0.71754 | 0.71754 | 0.0 | 77.64 Neigh | 0.081545 | 0.081545 | 0.081545 | 0.0 | 8.82 Comm | 0.03456 | 0.03456 | 0.03456 | 0.0 | 3.74 Output | 0.00015545 | 0.00015545 | 0.00015545 | 0.0 | 0.02 Modify | 0.00066686 | 0.00066686 | 0.00066686 | 0.0 | 0.07 Other | | 0.08968 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48287 ave 48287 max 48287 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48287 Ave neighs/atom = 416.267 Neighbor list builds = 84 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 458052 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 458052 -128.55148 -128.55148 58.364731 -21.799698 10.891515 186.00238 -128.55148 0 458100 -128.55278 -128.55278 -0.68777311 -5.5593048 0.54155596 2.9544295 -128.55278 0 458200 -128.55284 -128.55284 -0.14889006 -0.7631206 -1.7181559 2.0346063 -128.55284 0 458300 -128.55284 -128.55284 -0.048323119 0.066441139 -0.3960974 0.18468691 -128.55284 0 458400 -128.55284 -128.55284 -0.0013328078 0.027095456 -0.12258482 0.091490938 -128.55284 0 458500 -128.55284 -128.55284 -0.082713462 -0.075293191 -0.093044972 -0.079802223 -128.55284 0 458598 -128.55284 -128.55284 -0.00010884921 0.00026308432 -0.00048115368 -0.00010847826 -128.55284 0 Loop time of 0.799928 on 1 procs for 546 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.551484818 -128.552843728 -128.552843728 Force two-norm initial, final = 0.536638 1.72343e-06 Force max component initial, final = 0.52175 1.34993e-06 Final line search alpha, max atom move = 1 1.34993e-06 Iterations, force evaluations = 546 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62781 | 0.62781 | 0.62781 | 0.0 | 78.48 Neigh | 0.065 | 0.065 | 0.065 | 0.0 | 8.13 Comm | 0.029664 | 0.029664 | 0.029664 | 0.0 | 3.71 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.02 Modify | 0.00053096 | 0.00053096 | 0.00053096 | 0.0 | 0.07 Other | | 0.0768 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48303 ave 48303 max 48303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48303 Ave neighs/atom = 416.405 Neighbor list builds = 68 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 458598 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 458598 -128.53238 -128.53238 39.312192 -14.113062 7.866155 124.18348 -128.53238 0 458600 -128.53241 -128.53241 -0.82840915 6.391228 5.5712919 -14.447747 -128.53241 0 458700 -128.53298 -128.53298 2.1878637 2.7246551 1.9806092 1.8583268 -128.53298 0 458800 -128.53299 -128.53299 -0.010941084 0.1757733 -0.30879735 0.10020079 -128.53299 0 458900 -128.53299 -128.53299 0.091926744 -0.22003108 0.35619667 0.13961464 -128.53299 0 459000 -128.53299 -128.53299 0.0387384 -0.090419452 0.066996355 0.1396383 -128.53299 0 459024 -128.53299 -128.53299 0.029208292 0.022716824 0.061074476 0.0038335754 -128.53299 0 Loop time of 0.60318 on 1 procs for 426 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.53237622 -128.532989094 -128.532989094 Force two-norm initial, final = 0.358159 0.000187427 Force max component initial, final = 0.348416 0.000171377 Final line search alpha, max atom move = 1 0.000171377 Iterations, force evaluations = 426 852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47304 | 0.47304 | 0.47304 | 0.0 | 78.42 Neigh | 0.05051 | 0.05051 | 0.05051 | 0.0 | 8.37 Comm | 0.02236 | 0.02236 | 0.02236 | 0.0 | 3.71 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.02 Modify | 0.0004034 | 0.0004034 | 0.0004034 | 0.0 | 0.07 Other | | 0.05677 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48287 ave 48287 max 48287 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48287 Ave neighs/atom = 416.267 Neighbor list builds = 56 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 459024 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 459024 -128.52281 -128.52281 20.477654 -5.1566335 3.9593949 62.630201 -128.52281 0 459100 -128.52296 -128.52296 0.45849858 0.45904899 0.45785472 0.45859202 -128.52296 0 459200 -128.52296 -128.52296 -0.0053706407 0.06758871 -0.071776436 -0.011924196 -128.52296 0 459300 -128.52296 -128.52296 -0.0011297391 -0.0022120866 -0.0018936619 0.00071653118 -128.52296 0 459392 -128.52296 -128.52296 -0.00012265685 -0.00015461067 -8.8926887e-05 -0.00012443301 -128.52296 0 Loop time of 0.556041 on 1 procs for 368 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.522805397 -128.522962756 -128.522962756 Force two-norm initial, final = 0.180101 9.95619e-07 Force max component initial, final = 0.175744 4.33882e-07 Final line search alpha, max atom move = 1 4.33882e-07 Iterations, force evaluations = 368 736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43497 | 0.43497 | 0.43497 | 0.0 | 78.23 Neigh | 0.045942 | 0.045942 | 0.045942 | 0.0 | 8.26 Comm | 0.020557 | 0.020557 | 0.020557 | 0.0 | 3.70 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.01 Modify | 0.00040841 | 0.00040841 | 0.00040841 | 0.0 | 0.07 Other | | 0.05409 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48279 ave 48279 max 48279 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48279 Ave neighs/atom = 416.198 Neighbor list builds = 48 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 459392 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 459392 -128.52264 -128.52264 0.32071264 -0.69517586 0.6122207 1.0450931 -128.52264 0 459400 -128.52264 -128.52264 -0.82557948 -0.86970357 -1.1451309 -0.461904 -128.52264 0 459500 -128.52264 -128.52264 0.00031517716 0.00068859541 -3.9946337e-05 0.0002968824 -128.52264 0 459538 -128.52264 -128.52264 -0.002432855 -0.0011329223 -0.0035923369 -0.0025733059 -128.52264 0 Loop time of 0.213608 on 1 procs for 146 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.52263672 -128.52263688 -128.52263688 Force two-norm initial, final = 0.00410965 1.28698e-05 Force max component initial, final = 0.00293282 1.00811e-05 Final line search alpha, max atom move = 1 1.00811e-05 Iterations, force evaluations = 146 292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18251 | 0.18251 | 0.18251 | 0.0 | 85.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0075018 | 0.0075018 | 0.0075018 | 0.0 | 3.51 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.02 Modify | 0.00017476 | 0.00017476 | 0.00017476 | 0.0 | 0.08 Other | | 0.02338 | | | 10.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48279 ave 48279 max 48279 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48279 Ave neighs/atom = 416.198 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 459538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 459538 -128.53194 -128.53194 -17.126235 7.7271967 -3.4081218 -55.697781 -128.53194 0 459600 -128.53207 -128.53207 -0.97373542 -0.9908621 -0.4049043 -1.5254399 -128.53207 0 459700 -128.53207 -128.53207 -0.12671247 -0.94865714 -0.35200292 0.92052266 -128.53207 0 459800 -128.53207 -128.53207 0.18496079 -0.072081666 0.36030962 0.26665441 -128.53207 0 459900 -128.53207 -128.53207 0.11265086 0.095272797 0.056542042 0.18613775 -128.53207 0 460000 -128.53207 -128.53207 0.020588237 0.02792729 0.017007182 0.016830239 -128.53207 0 460100 -128.53207 -128.53207 -0.014998163 -0.015321979 -0.013689181 -0.015983328 -128.53207 0 460200 -128.53207 -128.53207 -0.0021972984 0.010005167 -0.0011339327 -0.015463129 -128.53207 0 460300 -128.53207 -128.53207 0.0056832506 0.0034965507 0.0085800151 0.0049731861 -128.53207 0 460360 -128.53207 -128.53207 0.00027963336 0.00021866117 -3.5738884e-05 0.0006559778 -128.53207 0 Loop time of 1.12597 on 1 procs for 822 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.531944244 -128.532074772 -128.532074772 Force two-norm initial, final = 0.161154 1.97068e-06 Force max component initial, final = 0.156304 1.84086e-06 Final line search alpha, max atom move = 1 1.84086e-06 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91399 | 0.91399 | 0.91399 | 0.0 | 81.17 Neigh | 0.060731 | 0.060731 | 0.060731 | 0.0 | 5.39 Comm | 0.040472 | 0.040472 | 0.040472 | 0.0 | 3.59 Output | 0.00020409 | 0.00020409 | 0.00020409 | 0.0 | 0.02 Modify | 0.00080967 | 0.00080967 | 0.00080967 | 0.0 | 0.07 Other | | 0.1098 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48319 ave 48319 max 48319 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48319 Ave neighs/atom = 416.543 Neighbor list builds = 68 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 460360 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 460360 -128.55072 -128.55072 -35.565836 13.01829 -6.8565823 -112.85922 -128.55072 0 460400 -128.55123 -128.55123 -5.4079663 0.079571918 -29.30179 12.998319 -128.55123 0 460500 -128.55126 -128.55126 -0.055260038 0.12448941 -0.13115485 -0.15911467 -128.55126 0 460600 -128.55127 -128.55127 0.10004239 0.12211372 0.10244434 0.07556911 -128.55127 0 460700 -128.55127 -128.55127 0.042284975 -0.050831103 0.10340948 0.074276545 -128.55127 0 460800 -128.55127 -128.55127 -0.0058631477 -0.012591716 -0.010109842 0.0051121154 -128.55127 0 460844 -128.55127 -128.55127 -0.0030126987 0.0088051602 -0.0082042257 -0.0096390308 -128.55127 0 Loop time of 0.69679 on 1 procs for 484 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.550722664 -128.551265381 -128.551265381 Force two-norm initial, final = 0.325555 7.76675e-05 Force max component initial, final = 0.316694 2.70481e-05 Final line search alpha, max atom move = 1 2.70481e-05 Iterations, force evaluations = 484 968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53287 | 0.53287 | 0.53287 | 0.0 | 76.47 Neigh | 0.072329 | 0.072329 | 0.072329 | 0.0 | 10.38 Comm | 0.026749 | 0.026749 | 0.026749 | 0.0 | 3.84 Output | 0.00010324 | 0.00010324 | 0.00010324 | 0.0 | 0.01 Modify | 0.00048184 | 0.00048184 | 0.00048184 | 0.0 | 0.07 Other | | 0.06426 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48335 ave 48335 max 48335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48335 Ave neighs/atom = 416.681 Neighbor list builds = 78 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 460844 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 460844 -128.57913 -128.57913 -53.252297 17.984108 -9.8216879 -167.91931 -128.57913 0 460900 -128.58031 -128.58031 1.3745384 6.2111632 -5.1362085 3.0486606 -128.58031 0 461000 -128.58036 -128.58036 0.6064671 0.34328806 0.80494982 0.67116344 -128.58036 0 461100 -128.58036 -128.58036 -0.01652948 0.15455656 -0.29898566 0.094840663 -128.58036 0 461200 -128.58036 -128.58036 0.056390539 -0.01802225 0.0080160051 0.17917786 -128.58036 0 461300 -128.58036 -128.58036 0.012253607 -0.00360957 0.037626412 0.0027439806 -128.58036 0 461359 -128.58036 -128.58036 0.0058553876 0.0098071682 0.0031574266 0.004601568 -128.58036 0 Loop time of 0.742216 on 1 procs for 515 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.579134608 -128.580360733 -128.580360733 Force two-norm initial, final = 0.483908 3.19029e-05 Force max component initial, final = 0.471133 2.75098e-05 Final line search alpha, max atom move = 1 2.75098e-05 Iterations, force evaluations = 515 1030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57356 | 0.57356 | 0.57356 | 0.0 | 77.28 Neigh | 0.070971 | 0.070971 | 0.070971 | 0.0 | 9.56 Comm | 0.027825 | 0.027825 | 0.027825 | 0.0 | 3.75 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.01 Modify | 0.00054646 | 0.00054646 | 0.00054646 | 0.0 | 0.07 Other | | 0.06921 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48343 ave 48343 max 48343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48343 Ave neighs/atom = 416.75 Neighbor list builds = 80 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 461359 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 461359 -128.6174 -128.6174 -72.371498 20.5969 -15.012925 -222.69847 -128.6174 0 461400 -128.61948 -128.61948 -4.1057157 -1.0769717 -10.430609 -0.80956661 -128.61948 0 461500 -128.61958 -128.61958 4.3702463 1.652701 2.3964389 9.0615989 -128.61958 0 461600 -128.61958 -128.61958 -0.042560869 -0.52301114 -0.046255725 0.44158426 -128.61958 0 461700 -128.61958 -128.61958 0.022011809 -0.041843931 0.027502079 0.08037728 -128.61958 0 461800 -128.61958 -128.61958 1.1957211e-06 1.9586563e-05 -3.3226277e-05 1.7226877e-05 -128.61958 0 461900 -128.61958 -128.61958 2.0043669e-07 6.5955774e-07 1.3052131e-06 -1.3634608e-06 -128.61958 0 462000 -128.61958 -128.61958 -5.4996395e-09 -4.8522762e-09 -5.0908891e-09 -6.5557531e-09 -128.61958 0 462003 -128.61958 -128.61958 5.6080481e-09 -1.2770349e-09 1.3655404e-08 4.4457749e-09 -128.61958 0 Loop time of 0.912647 on 1 procs for 644 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.617399701 -128.6195828 -128.6195828 Force two-norm initial, final = 0.641062 4.38779e-11 Force max component initial, final = 0.624699 3.82957e-11 Final line search alpha, max atom move = 1 3.82957e-11 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70854 | 0.70854 | 0.70854 | 0.0 | 77.64 Neigh | 0.084061 | 0.084061 | 0.084061 | 0.0 | 9.21 Comm | 0.034069 | 0.034069 | 0.034069 | 0.0 | 3.73 Output | 0.00015926 | 0.00015926 | 0.00015926 | 0.0 | 0.02 Modify | 0.0006671 | 0.0006671 | 0.0006671 | 0.0 | 0.07 Other | | 0.08515 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48391 ave 48391 max 48391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48391 Ave neighs/atom = 417.164 Neighbor list builds = 95 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 462003 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 462003 -128.66563 -128.66563 -88.234484 24.273453 -17.343438 -271.63347 -128.66563 0 462100 -128.66886 -128.66886 2.8566163 9.432451 -2.4632358 1.6006336 -128.66886 0 462200 -128.66899 -128.66899 -1.6789938 0.85588727 -3.0578759 -2.8349928 -128.66899 0 462300 -128.66899 -128.66899 -0.093140684 -0.28440397 -0.038893701 0.043875623 -128.66899 0 462400 -128.66899 -128.66899 -0.14001669 -0.3677806 -0.16164699 0.10937753 -128.66899 0 462500 -128.66899 -128.66899 -0.00072740993 -0.0058491434 -0.011565058 0.015231972 -128.66899 0 462600 -128.66899 -128.66899 -0.0098433592 -0.01630425 -0.0092271112 -0.0039987167 -128.66899 0 462621 -128.66899 -128.66899 -0.00049516857 -0.0010104273 0.002738643 -0.0032137214 -128.66899 0 Loop time of 0.903912 on 1 procs for 618 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.665632879 -128.66898767 -128.66898767 Force two-norm initial, final = 0.781689 1.61331e-05 Force max component initial, final = 0.761756 9.01249e-06 Final line search alpha, max atom move = 1 9.01249e-06 Iterations, force evaluations = 618 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66667 | 0.66667 | 0.66667 | 0.0 | 73.75 Neigh | 0.12197 | 0.12197 | 0.12197 | 0.0 | 13.49 Comm | 0.035349 | 0.035349 | 0.035349 | 0.0 | 3.91 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.01 Modify | 0.00060773 | 0.00060773 | 0.00060773 | 0.0 | 0.07 Other | | 0.07919 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48403 ave 48403 max 48403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48403 Ave neighs/atom = 417.267 Neighbor list builds = 144 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 462621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 462621 -128.72369 -128.72369 -102.93233 27.65668 -19.78937 -316.66431 -128.72369 0 462700 -128.72824 -128.72824 -6.1677823 4.2147967 -8.0781588 -14.639985 -128.72824 0 462800 -128.72833 -128.72833 -1.6312516 -1.1129357 -5.200973 1.4201539 -128.72833 0 462900 -128.72834 -128.72834 -0.07766183 -0.46231109 -0.55076767 0.78009328 -128.72834 0 463000 -128.72834 -128.72834 0.13457828 0.089901599 0.14510757 0.16872567 -128.72834 0 463100 -128.72834 -128.72834 0.10669352 0.17555192 0.090250717 0.054277908 -128.72834 0 463200 -128.72834 -128.72834 0.024359019 0.097869358 0.0035776073 -0.028369909 -128.72834 0 463300 -128.72834 -128.72834 0.0060392238 -0.0080310252 0.0067923423 0.019356354 -128.72834 0 463400 -128.72834 -128.72834 0.0078357721 0.0044844014 0.009676846 0.0093460689 -128.72834 0 463500 -128.72834 -128.72834 3.6332994e-06 -1.0954129e-06 -1.3148017e-06 1.3310113e-05 -128.72834 0 463527 -128.72834 -128.72834 -5.5616281e-06 -2.8658862e-05 -6.0361598e-05 7.2335576e-05 -128.72834 0 Loop time of 1.32916 on 1 procs for 906 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.723692302 -128.728344328 -128.728344328 Force two-norm initial, final = 0.911092 2.81408e-07 Force max component initial, final = 0.887735 2.02789e-07 Final line search alpha, max atom move = 1 2.02789e-07 Iterations, force evaluations = 906 1812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0006 | 1.0006 | 1.0006 | 0.0 | 75.28 Neigh | 0.15693 | 0.15693 | 0.15693 | 0.0 | 11.81 Comm | 0.050795 | 0.050795 | 0.050795 | 0.0 | 3.82 Output | 0.00018573 | 0.00018573 | 0.00018573 | 0.0 | 0.01 Modify | 0.0009172 | 0.0009172 | 0.0009172 | 0.0 | 0.07 Other | | 0.1197 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48421 ave 48421 max 48421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48421 Ave neighs/atom = 417.422 Neighbor list builds = 183 Dangerous builds = 104 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 463527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 463527 -128.79064 -128.79064 -116.38165 27.889314 -23.051735 -353.98251 -128.79064 0 463600 -128.79648 -128.79648 8.9075994 5.9503674 12.744633 8.0277979 -128.79648 0 463700 -128.7966 -128.7966 0.40427503 0.34902853 0.24779576 0.6160008 -128.7966 0 463800 -128.7966 -128.7966 -0.05550396 0.010287507 -0.066713677 -0.11008571 -128.7966 0 463900 -128.7966 -128.7966 -0.0027724472 -0.034876718 0.021701189 0.004858187 -128.7966 0 464000 -128.7966 -128.7966 0.012484928 -0.0051411311 0.019589098 0.023006818 -128.7966 0 464100 -128.7966 -128.7966 0.011752433 0.013566159 0.0071332892 0.014557851 -128.7966 0 464200 -128.7966 -128.7966 0.017736796 0.021272505 0.069392033 -0.037454151 -128.7966 0 464300 -128.7966 -128.7966 -0.0013217659 -0.0019829194 -0.0063040241 0.0043216459 -128.7966 0 464400 -128.7966 -128.7966 0.0028170614 0.0039143176 3.8277918e-05 0.0044985888 -128.7966 0 464500 -128.7966 -128.7966 0.0026868043 0.003655711 0.0024525533 0.0019521486 -128.7966 0 464557 -128.7966 -128.7966 -7.050864e-05 -0.00051846287 -8.7875952e-05 0.00039481291 -128.7966 0 Loop time of 1.40066 on 1 procs for 1030 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.790643712 -128.79660472 -128.79660472 Force two-norm initial, final = 1.01796 2.59065e-06 Force max component initial, final = 0.991964 1.45213e-06 Final line search alpha, max atom move = 1 1.45213e-06 Iterations, force evaluations = 1030 2060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0997 | 1.0997 | 1.0997 | 0.0 | 78.52 Neigh | 0.11882 | 0.11882 | 0.11882 | 0.0 | 8.48 Comm | 0.051563 | 0.051563 | 0.051563 | 0.0 | 3.68 Output | 0.00020623 | 0.00020623 | 0.00020623 | 0.0 | 0.01 Modify | 0.00097108 | 0.00097108 | 0.00097108 | 0.0 | 0.07 Other | | 0.1294 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48429 ave 48429 max 48429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48429 Ave neighs/atom = 417.491 Neighbor list builds = 134 Dangerous builds = 91 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 464557 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 464557 -128.8646 -128.8646 -124.70314 26.316294 -23.573602 -376.8521 -128.8646 0 464600 -128.871 -128.871 -14.667407 -23.910413 -19.709721 -0.38208799 -128.871 0 464700 -128.87151 -128.87151 -1.6904689 -2.8186055 -0.66799983 -1.5848014 -128.87151 0 464800 -128.87152 -128.87152 1.0034014 0.066845092 0.39712291 2.5462363 -128.87152 0 464900 -128.87152 -128.87152 -0.046117125 -0.10861129 -0.061533534 0.031793453 -128.87152 0 465000 -128.87152 -128.87152 0.00083516369 0.013854519 -0.020119531 0.0087705029 -128.87152 0 465100 -128.87152 -128.87152 0.0023103344 0.0012146611 0.0053147808 0.0004015613 -128.87152 0 465116 -128.87152 -128.87152 0.00077924432 0.0024206778 -0.00039541428 0.00031246946 -128.87152 0 Loop time of 0.82562 on 1 procs for 559 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.86459713 -128.8715158 -128.8715158 Force two-norm initial, final = 1.08304 7.88289e-06 Force max component initial, final = 1.05559 6.77663e-06 Final line search alpha, max atom move = 1 6.77663e-06 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60444 | 0.60444 | 0.60444 | 0.0 | 73.21 Neigh | 0.11616 | 0.11616 | 0.11616 | 0.0 | 14.07 Comm | 0.032165 | 0.032165 | 0.032165 | 0.0 | 3.90 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.02 Modify | 0.00058699 | 0.00058699 | 0.00058699 | 0.0 | 0.07 Other | | 0.07214 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48437 ave 48437 max 48437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48437 Ave neighs/atom = 417.56 Neighbor list builds = 134 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 465116 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 465116 -128.94139 -128.94139 -125.4832 22.843705 -21.578116 -377.71519 -128.94139 0 465200 -128.94838 -128.94838 0.0056778708 -1.4219509 -7.5021499 8.9411344 -128.94838 0 465300 -128.94847 -128.94847 1.1874162 0.72540689 1.5782161 1.2586257 -128.94847 0 465400 -128.94847 -128.94847 0.56105938 1.1936247 1.4666176 -0.97706422 -128.94847 0 465500 -128.94847 -128.94847 0.076475245 -0.13984314 0.24163834 0.12763054 -128.94847 0 465600 -128.94847 -128.94847 0.007649417 0.013564356 0.010786491 -0.0014025954 -128.94847 0 465700 -128.94847 -128.94847 0.0022401228 0.017905178 -0.011119105 -6.5705362e-05 -128.94847 0 465800 -128.94847 -128.94847 1.2595018e-06 -4.4320699e-06 1.0304534e-05 -2.0939589e-06 -128.94847 0 465880 -128.94847 -128.94847 -1.4584357e-07 -2.0747616e-07 -9.777794e-08 -1.3227662e-07 -128.94847 0 Loop time of 1.0434 on 1 procs for 764 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.941392702 -128.94846752 -128.94846752 Force two-norm initial, final = 1.08473 2.34009e-09 Force max component initial, final = 1.05752 5.80552e-10 Final line search alpha, max atom move = 1 5.80552e-10 Iterations, force evaluations = 764 1528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80756 | 0.80756 | 0.80756 | 0.0 | 77.40 Neigh | 0.1014 | 0.1014 | 0.1014 | 0.0 | 9.72 Comm | 0.039158 | 0.039158 | 0.039158 | 0.0 | 3.75 Output | 0.00015736 | 0.00015736 | 0.00015736 | 0.0 | 0.02 Modify | 0.00074625 | 0.00074625 | 0.00074625 | 0.0 | 0.07 Other | | 0.09437 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48477 ave 48477 max 48477 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48477 Ave neighs/atom = 417.905 Neighbor list builds = 119 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 465880 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 465880 -129.01387 -129.01387 -116.72363 14.959561 -18.181509 -346.94895 -129.01387 0 465900 -129.01899 -129.01899 -40.860935 -16.264972 -13.172091 -93.145744 -129.01899 0 466000 -129.01982 -129.01982 -0.35538293 0.58925314 0.11216891 -1.7675709 -129.01982 0 466100 -129.01987 -129.01987 0.12138363 0.95972308 -0.74149588 0.14592369 -129.01987 0 466200 -129.01987 -129.01987 0.0097690624 0.014872701 0.084374135 -0.06993965 -129.01987 0 466300 -129.01987 -129.01987 0.067503927 0.12089126 0.013063435 0.068557085 -129.01987 0 466400 -129.01987 -129.01987 0.0005651973 -0.0007010031 0.00073736747 0.0016592275 -129.01987 0 466500 -129.01987 -129.01987 0.00060758057 0.00026106215 0.00041064266 0.0011510369 -129.01987 0 466600 -129.01987 -129.01987 1.1818086e-05 8.2357736e-06 1.3990546e-05 1.322794e-05 -129.01987 0 466700 -129.01987 -129.01987 4.4315214e-08 6.409085e-08 -2.5370584e-08 9.4225376e-08 -129.01987 0 466774 -129.01987 -129.01987 -4.7012553e-10 7.0512e-10 -9.3673003e-10 -1.1787666e-09 -129.01987 0 Loop time of 1.20159 on 1 procs for 894 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.013870173 -129.019866 -129.019866 Force two-norm initial, final = 0.995236 5.02969e-12 Force max component initial, final = 0.970945 3.29906e-12 Final line search alpha, max atom move = 1 3.29906e-12 Iterations, force evaluations = 894 1788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93957 | 0.93957 | 0.93957 | 0.0 | 78.19 Neigh | 0.10637 | 0.10637 | 0.10637 | 0.0 | 8.85 Comm | 0.044704 | 0.044704 | 0.044704 | 0.0 | 3.72 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.02 Modify | 0.00088787 | 0.00088787 | 0.00088787 | 0.0 | 0.07 Other | | 0.1099 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48523 ave 48523 max 48523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48523 Ave neighs/atom = 418.302 Neighbor list builds = 123 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 466774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 466774 -129.0715 -129.0715 -92.287272 3.5190087 -11.550025 -268.8308 -129.0715 0 466800 -129.07471 -129.07471 5.2610522 7.2224383 1.3857092 7.1750091 -129.07471 0 466900 -129.07505 -129.07505 6.64349 2.0099229 11.006126 6.9144215 -129.07505 0 467000 -129.07507 -129.07507 -0.91965413 0.59061434 -1.0462551 -2.3033216 -129.07507 0 467100 -129.07507 -129.07507 -0.4291545 -0.1317984 -0.8075386 -0.34812649 -129.07507 0 467200 -129.07507 -129.07507 -0.20730433 -0.27994286 -0.19611565 -0.14585448 -129.07507 0 467300 -129.07507 -129.07507 0.00073760307 0.0077786867 -0.0074842152 0.0019183377 -129.07507 0 467400 -129.07507 -129.07507 0.0022038515 -0.0018099124 0.0026054721 0.0058159948 -129.07507 0 467500 -129.07507 -129.07507 -4.1750171e-07 4.7490197e-08 8.5552932e-07 -2.1555246e-06 -129.07507 0 467600 -129.07507 -129.07507 6.8198749e-08 3.8515114e-08 5.8358145e-08 1.0772299e-07 -129.07507 0 467624 -129.07507 -129.07507 -4.1524038e-09 -4.9819663e-09 -1.6778252e-09 -5.7974201e-09 -129.07507 0 Loop time of 1.22191 on 1 procs for 850 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.07150237 -129.075073025 -129.075073025 Force two-norm initial, final = 0.770271 2.29417e-11 Force max component initial, final = 0.752027 1.62188e-11 Final line search alpha, max atom move = 1 1.62188e-11 Iterations, force evaluations = 850 1700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92478 | 0.92478 | 0.92478 | 0.0 | 75.68 Neigh | 0.13858 | 0.13858 | 0.13858 | 0.0 | 11.34 Comm | 0.04645 | 0.04645 | 0.04645 | 0.0 | 3.80 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.02 Modify | 0.00086188 | 0.00086188 | 0.00086188 | 0.0 | 0.07 Other | | 0.1111 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48523 ave 48523 max 48523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48523 Ave neighs/atom = 418.302 Neighbor list builds = 158 Dangerous builds = 106 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 467624 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 467624 -129.1021 -129.1021 -47.297648 -6.3409921 2.3334536 -137.8854 -129.1021 0 467700 -129.103 -129.103 -2.5079357 -0.91898791 -4.6750501 -1.9297689 -129.103 0 467800 -129.10302 -129.10302 0.62629556 0.63381133 0.71931912 0.52575622 -129.10302 0 467900 -129.10302 -129.10302 -0.26280925 -0.34867323 -0.28941637 -0.15033816 -129.10302 0 468000 -129.10302 -129.10302 0.00012476883 0.0014982993 -0.001210971 8.697821e-05 -129.10302 0 468100 -129.10302 -129.10302 0.0088079584 0.0043983383 0.015823905 0.006201632 -129.10302 0 468200 -129.10302 -129.10302 0.0008876223 0.0014151234 0.00082656043 0.00042118306 -129.10302 0 468300 -129.10302 -129.10302 2.0038047e-05 0.00013138396 -0.00011626309 4.4993269e-05 -129.10302 0 468400 -129.10302 -129.10302 4.5182657e-09 -1.3832038e-09 7.9714077e-09 6.9665931e-09 -129.10302 0 468481 -129.10302 -129.10302 5.0239214e-10 1.0499328e-09 6.707773e-10 -2.135337e-10 -129.10302 0 Loop time of 1.17446 on 1 procs for 857 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.102099654 -129.103018608 -129.103018608 Force two-norm initial, final = 0.395259 5.43696e-12 Force max component initial, final = 0.385605 2.93565e-12 Final line search alpha, max atom move = 1 2.93565e-12 Iterations, force evaluations = 857 1714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93023 | 0.93023 | 0.93023 | 0.0 | 79.20 Neigh | 0.089284 | 0.089284 | 0.089284 | 0.0 | 7.60 Comm | 0.043128 | 0.043128 | 0.043128 | 0.0 | 3.67 Output | 0.00017428 | 0.00017428 | 0.00017428 | 0.0 | 0.01 Modify | 0.00081468 | 0.00081468 | 0.00081468 | 0.0 | 0.07 Other | | 0.1108 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48617 ave 48617 max 48617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48617 Ave neighs/atom = 419.112 Neighbor list builds = 102 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 468481 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 468481 -129.09756 -129.09756 8.9506775 -19.728734 18.09664 28.484126 -129.09756 0 468500 -129.09759 -129.09759 -0.51250513 0.28915499 -1.1606049 -0.66606544 -129.09759 0 468600 -129.0976 -129.0976 0.18558225 0.86785555 0.19925129 -0.51036008 -129.0976 0 468700 -129.0976 -129.0976 0.16595803 0.021830375 0.15737359 0.31867014 -129.0976 0 468800 -129.0976 -129.0976 0.02842822 0.067880663 0.062935914 -0.045531916 -129.0976 0 468833 -129.0976 -129.0976 -0.0091772941 -0.0056970306 -0.036841527 0.015006675 -129.0976 0 Loop time of 0.471162 on 1 procs for 352 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.097560561 -129.097600264 -129.097600264 Force two-norm initial, final = 0.110677 0.000136611 Force max component initial, final = 0.079646 0.000103013 Final line search alpha, max atom move = 1 0.000103013 Iterations, force evaluations = 352 704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39452 | 0.39452 | 0.39452 | 0.0 | 83.73 Neigh | 0.011794 | 0.011794 | 0.011794 | 0.0 | 2.50 Comm | 0.016548 | 0.016548 | 0.016548 | 0.0 | 3.51 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.02 Modify | 0.00038671 | 0.00038671 | 0.00038671 | 0.0 | 0.08 Other | | 0.04783 | | | 10.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48577 ave 48577 max 48577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48577 Ave neighs/atom = 418.767 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 468833 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 468833 -129.05983 -129.05983 63.34106 -34.604615 33.1366 191.4912 -129.05983 0 468900 -129.0614 -129.0614 -1.7709174 3.1384621 -0.38865284 -8.0625613 -129.0614 0 469000 -129.06146 -129.06146 -0.15723887 -0.32189751 0.0058256989 -0.15564479 -129.06146 0 469100 -129.06146 -129.06146 0.45073668 -0.24489489 0.86615078 0.73095415 -129.06146 0 469200 -129.06146 -129.06146 0.25805936 0.39767277 0.42748155 -0.050976227 -129.06146 0 469300 -129.06146 -129.06146 0.0032058467 0.0047823848 0.0087991224 -0.0039639671 -129.06146 0 469400 -129.06146 -129.06146 6.32278e-06 -1.295362e-05 -6.0020427e-06 3.7924002e-05 -129.06146 0 469500 -129.06146 -129.06146 5.3387367e-07 -8.0595333e-07 9.8130236e-06 -7.4054493e-06 -129.06146 0 469600 -129.06146 -129.06146 4.7561583e-08 4.3520221e-08 7.930888e-08 1.9855649e-08 -129.06146 0 469615 -129.06146 -129.06146 8.6635507e-10 8.8426247e-10 4.7702135e-09 -3.0554107e-09 -129.06146 0 Loop time of 1.09361 on 1 procs for 782 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.059827418 -129.061463876 -129.061463876 Force two-norm initial, final = 0.564601 5.79798e-11 Force max component initial, final = 0.535453 1.33401e-11 Final line search alpha, max atom move = 1 1.33401e-11 Iterations, force evaluations = 782 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84291 | 0.84291 | 0.84291 | 0.0 | 77.08 Neigh | 0.10806 | 0.10806 | 0.10806 | 0.0 | 9.88 Comm | 0.041367 | 0.041367 | 0.041367 | 0.0 | 3.78 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.02 Modify | 0.00077891 | 0.00077891 | 0.00077891 | 0.0 | 0.07 Other | | 0.1003 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48537 ave 48537 max 48537 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48537 Ave neighs/atom = 418.422 Neighbor list builds = 122 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 469615 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 469615 -129 -129 110.02056 -37.059152 44.877731 322.24311 -129 0 469700 -129.0042 -129.0042 -1.236789 -3.014079 1.1087324 -1.8050205 -129.0042 0 469800 -129.00427 -129.00427 -0.48258299 -1.2733747 0.88235962 -1.0567339 -129.00427 0 469900 -129.00427 -129.00427 -0.1355831 0.30159095 -0.32488163 -0.38345861 -129.00427 0 470000 -129.00427 -129.00427 0.13728489 0.25603044 -0.22658561 0.38240983 -129.00427 0 470100 -129.00427 -129.00427 -0.13397498 0.0011096459 -0.21200406 -0.19103053 -129.00427 0 470200 -129.00427 -129.00427 -0.00076063265 0.0013813526 -0.0015503556 -0.0021128949 -129.00427 0 470300 -129.00427 -129.00427 -3.9195277e-07 -3.9787903e-07 -3.9196765e-07 -3.8601163e-07 -129.00427 0 470393 -129.00427 -129.00427 1.8444722e-08 1.621646e-08 2.1161272e-08 1.7956434e-08 -129.00427 0 Loop time of 1.25062 on 1 procs for 778 steps with 116 atoms 89.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.000003626 -129.004270195 -129.004270195 Force two-norm initial, final = 0.936275 9.42601e-11 Force max component initial, final = 0.901231 5.91965e-11 Final line search alpha, max atom move = 1 5.91965e-11 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96858 | 0.96858 | 0.96858 | 0.0 | 77.45 Neigh | 0.10971 | 0.10971 | 0.10971 | 0.0 | 8.77 Comm | 0.042468 | 0.042468 | 0.042468 | 0.0 | 3.40 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.01 Modify | 0.00080538 | 0.00080538 | 0.00080538 | 0.0 | 0.06 Other | | 0.1289 | | | 10.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48451 ave 48451 max 48451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48451 Ave neighs/atom = 417.681 Neighbor list builds = 124 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 470393 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 470393 -128.93113 -128.93113 129.91441 -43.415336 47.357309 385.80126 -128.93113 0 470400 -128.93517 -128.93517 9.7770926 -17.979075 13.457322 33.853031 -128.93517 0 470500 -128.93705 -128.93705 -4.8801165 -13.049199 -3.5264736 1.9353233 -128.93705 0 470600 -128.9371 -128.9371 -1.9420301 -1.734626 -1.3609462 -2.7305181 -128.9371 0 470700 -128.93711 -128.93711 0.75879744 0.56456235 0.97335439 0.73847557 -128.93711 0 470800 -128.93711 -128.93711 -0.0001162777 0.002721644 -0.015759687 0.01268921 -128.93711 0 470900 -128.93711 -128.93711 -0.0019378781 -0.0014081564 -0.0026401208 -0.001765357 -128.93711 0 471000 -128.93711 -128.93711 -5.5575141e-06 -4.4576369e-06 -7.2753115e-05 6.0538209e-05 -128.93711 0 471100 -128.93711 -128.93711 -1.4923986e-05 -1.5644066e-05 -1.3912057e-05 -1.5215833e-05 -128.93711 0 471200 -128.93711 -128.93711 7.5347473e-10 3.4650802e-09 1.5336564e-09 -2.7383124e-09 -128.93711 0 471206 -128.93711 -128.93711 -1.295041e-09 3.330706e-09 2.6914351e-09 -9.907264e-09 -128.93711 0 Loop time of 1.10084 on 1 procs for 813 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.931131156 -128.937106008 -128.937106008 Force two-norm initial, final = 1.11869 3.2391e-11 Force max component initial, final = 1.07933 2.7715e-11 Final line search alpha, max atom move = 1 2.7715e-11 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86629 | 0.86629 | 0.86629 | 0.0 | 78.69 Neigh | 0.091732 | 0.091732 | 0.091732 | 0.0 | 8.33 Comm | 0.040699 | 0.040699 | 0.040699 | 0.0 | 3.70 Output | 0.00019026 | 0.00019026 | 0.00019026 | 0.0 | 0.02 Modify | 0.0008285 | 0.0008285 | 0.0008285 | 0.0 | 0.08 Other | | 0.1011 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48427 ave 48427 max 48427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48427 Ave neighs/atom = 417.474 Neighbor list builds = 106 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 471206 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 471206 -128.8933 -128.8933 79.433759 17.677817 -12.560676 233.18413 -128.8933 0 471300 -128.89551 -128.89551 -3.2347485 -0.74555321 -1.4165036 -7.5421887 -128.89551 0 471400 -128.89555 -128.89555 -0.38271674 -0.44353385 -0.049741178 -0.65487518 -128.89555 0 471500 -128.89555 -128.89555 0.010997256 0.11013023 -0.14709126 0.069952796 -128.89555 0 471600 -128.89555 -128.89555 -0.10639488 -0.11703405 -0.089156216 -0.11299436 -128.89555 0 471700 -128.89555 -128.89555 -0.0010945744 -0.0036276334 -0.0015060551 0.0018499652 -128.89555 0 471800 -128.89555 -128.89555 -0.0020648105 -0.0025270976 -0.01334045 0.0096731166 -128.89555 0 471859 -128.89555 -128.89555 -0.00059251462 -0.00031952047 -0.00056795487 -0.00089006853 -128.89555 0 Loop time of 0.966683 on 1 procs for 653 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.893304855 -128.895548113 -128.895548113 Force two-norm initial, final = 0.670152 3.99049e-06 Force max component initial, final = 0.652611 2.49096e-06 Final line search alpha, max atom move = 1 2.49096e-06 Iterations, force evaluations = 653 1306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71531 | 0.71531 | 0.71531 | 0.0 | 74.00 Neigh | 0.12771 | 0.12771 | 0.12771 | 0.0 | 13.21 Comm | 0.037283 | 0.037283 | 0.037283 | 0.0 | 3.86 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.01 Modify | 0.00065875 | 0.00065875 | 0.00065875 | 0.0 | 0.07 Other | | 0.08559 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48417 ave 48417 max 48417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48417 Ave neighs/atom = 417.388 Neighbor list builds = 148 Dangerous builds = 102 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 471859 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 471859 -128.81839 -128.81839 137.11639 -42.962981 38.001256 416.31091 -128.81839 0 471900 -128.82482 -128.82482 -20.244685 -24.714673 7.4454624 -43.464845 -128.82482 0 472000 -128.82517 -128.82517 0.87519414 0.60103105 1.3158412 0.70871016 -128.82517 0 472100 -128.82517 -128.82517 -0.0010300133 -0.46389783 0.40571113 0.055096661 -128.82517 0 472200 -128.82517 -128.82517 0.040283556 -1.1220756 0.20349642 1.0394298 -128.82517 0 472300 -128.82517 -128.82517 0.015274044 -0.00027378977 -0.076593763 0.12268968 -128.82517 0 472400 -128.82517 -128.82517 -0.011351051 0.012689178 -0.04925077 0.0025084379 -128.82517 0 472500 -128.82517 -128.82517 0.01162206 -0.0040084342 0.029981806 0.0088928076 -128.82517 0 472600 -128.82517 -128.82517 -0.01795672 -0.026738529 -0.014112753 -0.013018878 -128.82517 0 472700 -128.82517 -128.82517 2.1089044e-05 0.0001475549 0.00034721028 -0.00043149805 -128.82517 0 472800 -128.82517 -128.82517 4.0543413e-06 4.407996e-06 3.3582529e-06 4.3967751e-06 -128.82517 0 472900 -128.82517 -128.82517 -3.5507959e-08 -1.0571058e-07 -1.0772815e-07 1.0691485e-07 -128.82517 0 472997 -128.82517 -128.82517 7.220148e-10 5.8829831e-10 2.4372455e-11 1.5533736e-09 -128.82517 0 Loop time of 1.5517 on 1 procs for 1138 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.818385989 -128.825171346 -128.825171346 Force two-norm initial, final = 1.20239 9.13372e-12 Force max component initial, final = 1.16541 4.34826e-12 Final line search alpha, max atom move = 1 4.34826e-12 Iterations, force evaluations = 1138 2276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2312 | 1.2312 | 1.2312 | 0.0 | 79.34 Neigh | 0.11626 | 0.11626 | 0.11626 | 0.0 | 7.49 Comm | 0.056789 | 0.056789 | 0.056789 | 0.0 | 3.66 Output | 0.00023103 | 0.00023103 | 0.00023103 | 0.0 | 0.01 Modify | 0.0011363 | 0.0011363 | 0.0011363 | 0.0 | 0.07 Other | | 0.1461 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48385 ave 48385 max 48385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48385 Ave neighs/atom = 417.112 Neighbor list builds = 128 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 472997 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 472997 -128.75524 -128.75524 128.31209 -38.50924 34.292674 389.15283 -128.75524 0 473000 -128.7557 -128.7557 93.207182 55.921021 38.176665 185.52386 -128.7557 0 473100 -128.76098 -128.76098 -1.6704265 -3.5777336 -0.99459425 -0.43895165 -128.76098 0 473200 -128.76104 -128.76104 -1.9638574 0.96674246 -5.4521944 -1.4061203 -128.76104 0 473300 -128.76104 -128.76104 -0.067453069 -0.019836146 -0.091417838 -0.091105222 -128.76104 0 473400 -128.76104 -128.76104 -0.0020013462 0.0080673238 0.0025442649 -0.016615627 -128.76104 0 473500 -128.76104 -128.76104 0.00097958079 0.00027348386 8.3578167e-05 0.0025816803 -128.76104 0 473600 -128.76104 -128.76104 0.0018109462 0.0020704956 0.0021356628 0.0012266803 -128.76104 0 473700 -128.76104 -128.76104 -0.00061531901 -0.0012394896 -0.0003943561 -0.00021211129 -128.76104 0 473800 -128.76104 -128.76104 5.788847e-09 -5.0404739e-08 5.7658344e-08 1.0112937e-08 -128.76104 0 473900 -128.76104 -128.76104 3.8736867e-08 3.7292779e-08 5.3338016e-08 2.5579804e-08 -128.76104 0 473959 -128.76104 -128.76104 2.0212702e-09 1.6316576e-09 2.7228992e-09 1.7092537e-09 -128.76104 0 Loop time of 1.36338 on 1 procs for 962 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.755238575 -128.761041568 -128.761041568 Force two-norm initial, final = 1.12274 1.26149e-11 Force max component initial, final = 1.08985 7.62834e-12 Final line search alpha, max atom move = 1 7.62834e-12 Iterations, force evaluations = 962 1924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0654 | 1.0654 | 1.0654 | 0.0 | 78.15 Neigh | 0.11763 | 0.11763 | 0.11763 | 0.0 | 8.63 Comm | 0.0505 | 0.0505 | 0.0505 | 0.0 | 3.70 Output | 0.00023746 | 0.00023746 | 0.00023746 | 0.0 | 0.02 Modify | 0.0010026 | 0.0010026 | 0.0010026 | 0.0 | 0.07 Other | | 0.1286 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48356 ave 48356 max 48356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48356 Ave neighs/atom = 416.862 Neighbor list builds = 134 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 473959 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 473959 -128.70111 -128.70111 111.33343 -34.312355 29.562538 338.75011 -128.70111 0 474000 -128.70519 -128.70519 -6.8324825 -8.6184787 -3.8102516 -8.068717 -128.70519 0 474100 -128.70552 -128.70552 -4.7848144 -7.6031121 -3.0617422 -3.6895889 -128.70552 0 474200 -128.70553 -128.70553 0.19842333 0.97576756 0.042908858 -0.42340643 -128.70553 0 474300 -128.70553 -128.70553 -0.49266083 -1.0220194 0.53471326 -0.99067634 -128.70553 0 474400 -128.70553 -128.70553 0.017952943 -0.0092562121 0.028383136 0.034731906 -128.70553 0 474500 -128.70553 -128.70553 0.074275781 0.11296713 0.067904232 0.04195598 -128.70553 0 474600 -128.70553 -128.70553 0.017086807 -0.009794245 0.079731756 -0.01867709 -128.70553 0 474700 -128.70553 -128.70553 -7.0260044e-05 -0.00039325784 -0.00038244726 0.00056492497 -128.70553 0 474800 -128.70553 -128.70553 -1.5905346e-05 -4.3137347e-05 -4.7342964e-05 4.2764273e-05 -128.70553 0 474900 -128.70553 -128.70553 -3.0218366e-09 -2.2147819e-09 1.563501e-08 -2.2485738e-08 -128.70553 0 474910 -128.70553 -128.70553 -1.3869727e-08 -1.1459207e-07 -9.6528373e-08 1.6951126e-07 -128.70553 0 Loop time of 1.3607 on 1 procs for 951 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.701109862 -128.705534932 -128.705534932 Force two-norm initial, final = 0.977557 6.8371e-10 Force max component initial, final = 0.949075 4.7491e-10 Final line search alpha, max atom move = 1 4.7491e-10 Iterations, force evaluations = 951 1902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0419 | 1.0419 | 1.0419 | 0.0 | 76.57 Neigh | 0.14132 | 0.14132 | 0.14132 | 0.0 | 10.39 Comm | 0.051203 | 0.051203 | 0.051203 | 0.0 | 3.76 Output | 0.00021768 | 0.00021768 | 0.00021768 | 0.0 | 0.02 Modify | 0.00094795 | 0.00094795 | 0.00094795 | 0.0 | 0.07 Other | | 0.1251 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48319 ave 48319 max 48319 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48319 Ave neighs/atom = 416.543 Neighbor list builds = 158 Dangerous builds = 114 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 474910 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 474910 -128.65674 -128.65674 90.628078 -31.490067 23.325076 280.04922 -128.65674 0 475000 -128.65977 -128.65977 -8.8676697 -10.126091 -16.03126 -0.44565786 -128.65977 0 475100 -128.65979 -128.65979 -0.073345757 -0.70046139 0.23230913 0.24811499 -128.65979 0 475200 -128.65979 -128.65979 -0.0016026948 -0.2315289 0.11398651 0.1127343 -128.65979 0 475300 -128.65979 -128.65979 -5.5901452e-05 -0.0081474437 -0.0014694965 0.0094492358 -128.65979 0 475400 -128.65979 -128.65979 -1.3911249e-07 4.6373526e-06 -4.4530677e-06 -6.0162238e-07 -128.65979 0 475500 -128.65979 -128.65979 -2.2685154e-08 -2.8909553e-08 -1.487532e-08 -2.4270587e-08 -128.65979 0 475517 -128.65979 -128.65979 1.2091876e-09 4.1876099e-10 2.2701908e-09 9.386111e-10 -128.65979 0 Loop time of 0.834972 on 1 procs for 607 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.656742981 -128.659790653 -128.659790653 Force two-norm initial, final = 0.808827 1.253e-11 Force max component initial, final = 0.784896 6.36442e-12 Final line search alpha, max atom move = 1 6.36442e-12 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65479 | 0.65479 | 0.65479 | 0.0 | 78.42 Neigh | 0.070264 | 0.070264 | 0.070264 | 0.0 | 8.42 Comm | 0.031024 | 0.031024 | 0.031024 | 0.0 | 3.72 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.01 Modify | 0.00060582 | 0.00060582 | 0.00060582 | 0.0 | 0.07 Other | | 0.07817 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48319 ave 48319 max 48319 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48319 Ave neighs/atom = 416.543 Neighbor list builds = 80 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 475517 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 475517 -128.62234 -128.62234 72.00807 -24.580288 18.675663 221.92883 -128.62234 0 475600 -128.62418 -128.62418 0.26806826 0.62080009 0.19583841 -0.012433708 -128.62418 0 475700 -128.62422 -128.62422 -0.083872485 -0.31872287 0.46139253 -0.39428711 -128.62422 0 475800 -128.62423 -128.62423 0.0033763705 -0.062824808 -0.26389558 0.3368495 -128.62423 0 475900 -128.62423 -128.62423 0.02690477 0.075105051 0.13442239 -0.12881313 -128.62423 0 476000 -128.62423 -128.62423 0.00054190631 0.0021282511 0.0023900045 -0.0028925367 -128.62423 0 476100 -128.62423 -128.62423 -0.00031518855 -0.00052158554 -0.00077424709 0.00035026696 -128.62423 0 476200 -128.62423 -128.62423 0.0016303558 0.0029186221 0.0021130559 -0.00014061054 -128.62423 0 476300 -128.62423 -128.62423 -8.7215093e-09 2.7954544e-06 2.9499715e-06 -5.7715905e-06 -128.62423 0 476400 -128.62423 -128.62423 3.009995e-08 1.3872491e-07 7.3286698e-08 -1.2171176e-07 -128.62423 0 476484 -128.62423 -128.62423 -8.642315e-12 -6.4158655e-10 3.2475139e-09 -2.6318543e-09 -128.62423 0 Loop time of 1.33453 on 1 procs for 967 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.622342022 -128.624228257 -128.624228257 Force two-norm initial, final = 0.640496 2.82406e-11 Force max component initial, final = 0.622192 9.10665e-12 Final line search alpha, max atom move = 1 9.10665e-12 Iterations, force evaluations = 967 1934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.055 | 1.055 | 1.055 | 0.0 | 79.05 Neigh | 0.10239 | 0.10239 | 0.10239 | 0.0 | 7.67 Comm | 0.049738 | 0.049738 | 0.049738 | 0.0 | 3.73 Output | 0.0001812 | 0.0001812 | 0.0001812 | 0.0 | 0.01 Modify | 0.00097227 | 0.00097227 | 0.00097227 | 0.0 | 0.07 Other | | 0.1263 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48311 ave 48311 max 48311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48311 Ave neighs/atom = 416.474 Neighbor list builds = 122 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 476484 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 476484 -128.59787 -128.59787 48.88478 -20.461241 12.488185 154.6274 -128.59787 0 476500 -128.59866 -128.59866 -0.47854621 43.495972 -45.238684 0.30707391 -128.59866 0 476600 -128.59882 -128.59882 0.99332788 2.4348449 1.2092319 -0.66409322 -128.59882 0 476700 -128.59882 -128.59882 0.16356235 0.05472385 0.16811055 0.26785265 -128.59882 0 476800 -128.59882 -128.59882 -0.031256802 -0.16487221 0.15931883 -0.088217032 -128.59882 0 476900 -128.59882 -128.59882 -0.019130291 -0.055687574 0.012075023 -0.013778323 -128.59882 0 477000 -128.59882 -128.59882 -0.00025593702 -0.0015932183 0.00020218176 0.00062322553 -128.59882 0 477100 -128.59882 -128.59882 -0.0002718594 -0.00042038983 -0.00030490029 -9.0288085e-05 -128.59882 0 477101 -128.59882 -128.59882 0.00034466436 0.00011709366 0.00050829039 0.00040860905 -128.59882 0 Loop time of 0.846298 on 1 procs for 617 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.597870317 -128.598824872 -128.598824872 Force two-norm initial, final = 0.447568 2.31284e-06 Force max component initial, final = 0.433615 1.4256e-06 Final line search alpha, max atom move = 1 1.4256e-06 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66387 | 0.66387 | 0.66387 | 0.0 | 78.44 Neigh | 0.071643 | 0.071643 | 0.071643 | 0.0 | 8.47 Comm | 0.03146 | 0.03146 | 0.03146 | 0.0 | 3.72 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.02 Modify | 0.00063443 | 0.00063443 | 0.00063443 | 0.0 | 0.07 Other | | 0.07853 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48295 ave 48295 max 48295 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48295 Ave neighs/atom = 416.336 Neighbor list builds = 78 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 477101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 477101 -128.58322 -128.58322 31.338294 -8.6268371 8.1656653 94.476053 -128.58322 0 477200 -128.58357 -128.58357 0.25778802 0.23197998 0.69938048 -0.15799641 -128.58357 0 477300 -128.58357 -128.58357 0.03205945 0.071498985 0.020401272 0.0042780934 -128.58357 0 477400 -128.58357 -128.58357 0.088162499 0.15536628 -0.016912235 0.12603345 -128.58357 0 477500 -128.58357 -128.58357 0.0059238927 0.035222682 0.067152257 -0.084603261 -128.58357 0 477600 -128.58357 -128.58357 -9.8621128e-05 -0.0065978336 0.0036033043 0.0026986659 -128.58357 0 477700 -128.58357 -128.58357 -3.8791017e-06 -5.1059162e-05 9.0166294e-05 -5.0744437e-05 -128.58357 0 477800 -128.58357 -128.58357 2.7291513e-06 7.7049936e-07 1.9246603e-06 5.4922943e-06 -128.58357 0 477900 -128.58357 -128.58357 -7.3073434e-09 3.6874123e-08 -6.4216392e-08 5.4202388e-09 -128.58357 0 477989 -128.58357 -128.58357 1.3372075e-11 2.336861e-10 5.2296462e-10 -7.165345e-10 -128.58357 0 Loop time of 1.18019 on 1 procs for 888 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.583216496 -128.583570105 -128.583570105 Force two-norm initial, final = 0.272245 9.00114e-12 Force max component initial, final = 0.264981 2.27038e-12 Final line search alpha, max atom move = 1 2.27038e-12 Iterations, force evaluations = 888 1776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97639 | 0.97639 | 0.97639 | 0.0 | 82.73 Neigh | 0.043715 | 0.043715 | 0.043715 | 0.0 | 3.70 Comm | 0.042106 | 0.042106 | 0.042106 | 0.0 | 3.57 Output | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.02 Modify | 0.00083756 | 0.00083756 | 0.00083756 | 0.0 | 0.07 Other | | 0.117 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48311 ave 48311 max 48311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48311 Ave neighs/atom = 416.474 Neighbor list builds = 52 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 477989 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 477989 -128.57826 -128.57826 10.603241 -3.8755852 3.4018583 32.28345 -128.57826 0 478000 -128.57829 -128.57829 4.4775865 7.1392265 -3.5331328 9.8266658 -128.57829 0 478100 -128.5783 -128.5783 -0.61467465 -1.2131524 -0.54430438 -0.086567204 -128.5783 0 478200 -128.5783 -128.5783 0.39072434 -0.28174508 0.7412566 0.71266149 -128.5783 0 478300 -128.5783 -128.5783 0.003102537 -0.018583844 0.020463957 0.0074274983 -128.5783 0 478400 -128.5783 -128.5783 0.0097484639 0.0073037329 0.013402198 0.0085394609 -128.5783 0 478500 -128.5783 -128.5783 -2.0191312e-05 8.7345085e-05 -0.0001819517 3.4032678e-05 -128.5783 0 478600 -128.5783 -128.5783 -1.4062538e-07 -1.2810753e-06 -3.3438278e-06 4.2030269e-06 -128.5783 0 478644 -128.5783 -128.5783 -2.3495808e-06 -3.5954098e-06 -7.2652979e-07 -2.7268027e-06 -128.5783 0 Loop time of 0.824677 on 1 procs for 655 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.57825955 -128.57830185 -128.57830185 Force two-norm initial, final = 0.0934696 1.28266e-08 Force max component initial, final = 0.090557 1.00858e-08 Final line search alpha, max atom move = 1 1.00858e-08 Iterations, force evaluations = 655 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69944 | 0.69944 | 0.69944 | 0.0 | 84.81 Neigh | 0.013982 | 0.013982 | 0.013982 | 0.0 | 1.70 Comm | 0.028661 | 0.028661 | 0.028661 | 0.0 | 3.48 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.02 Modify | 0.00064373 | 0.00064373 | 0.00064373 | 0.0 | 0.08 Other | | 0.08181 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48343 ave 48343 max 48343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48343 Ave neighs/atom = 416.75 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 478644 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 478644 -128.58301 -128.58301 -9.6520698 2.8621145 -2.5667273 -29.251597 -128.58301 0 478700 -128.58304 -128.58304 0.37712964 0.26021422 0.081859534 0.78931516 -128.58304 0 478800 -128.58304 -128.58304 0.0011295555 -0.024234814 0.00090702307 0.026716458 -128.58304 0 478900 -128.58304 -128.58304 -0.018842994 -0.0073570504 -0.0017262736 -0.047445657 -128.58304 0 479000 -128.58304 -128.58304 0.0070537098 -0.040482562 -0.014892853 0.076536545 -128.58304 0 479100 -128.58304 -128.58304 0.0022917204 0.0030185953 0.0008596988 0.0029968672 -128.58304 0 479200 -128.58304 -128.58304 0.00010337316 -0.00023587359 0.0010505285 -0.00050453539 -128.58304 0 479300 -128.58304 -128.58304 0.00013984453 0.0005734255 -0.0003139433 0.00016005139 -128.58304 0 479400 -128.58304 -128.58304 3.4211973e-07 -2.3493554e-05 1.7716578e-05 6.8033348e-06 -128.58304 0 479500 -128.58304 -128.58304 -3.7272777e-09 7.0398461e-09 -7.5092853e-08 5.6871174e-08 -128.58304 0 479600 -128.58304 -128.58304 1.9342445e-10 -7.5657024e-10 -4.8866332e-10 1.8255069e-09 -128.58304 0 479617 -128.58304 -128.58304 -2.6378919e-10 -6.2851048e-10 -1.6531259e-09 1.4902688e-09 -128.58304 0 Loop time of 1.23439 on 1 procs for 973 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.583011015 -128.583044095 -128.583044095 Force two-norm initial, final = 0.0842238 7.47433e-12 Force max component initial, final = 0.0820556 4.63714e-12 Final line search alpha, max atom move = 1 4.63714e-12 Iterations, force evaluations = 973 1946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0433 | 1.0433 | 1.0433 | 0.0 | 84.52 Neigh | 0.02576 | 0.02576 | 0.02576 | 0.0 | 2.09 Comm | 0.04276 | 0.04276 | 0.04276 | 0.0 | 3.46 Output | 0.00023437 | 0.00023437 | 0.00023437 | 0.0 | 0.02 Modify | 0.00094247 | 0.00094247 | 0.00094247 | 0.0 | 0.08 Other | | 0.1214 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48343 ave 48343 max 48343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48343 Ave neighs/atom = 416.75 Neighbor list builds = 30 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 479617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 479617 -128.59747 -128.59747 -26.781679 11.568733 -6.8612493 -85.05252 -128.59747 0 479700 -128.59777 -128.59777 -0.67003927 -1.101752 -0.97340276 0.06503693 -128.59777 0 479800 -128.59778 -128.59778 0.26991418 0.040293759 0.38650916 0.38293962 -128.59778 0 479900 -128.59778 -128.59778 0.11143933 -0.057531615 0.13114345 0.26070616 -128.59778 0 480000 -128.59778 -128.59778 0.017026184 0.0041453768 0.036760957 0.010172217 -128.59778 0 480100 -128.59778 -128.59778 -0.0094604615 -0.033902117 -0.055289551 0.060810283 -128.59778 0 480200 -128.59778 -128.59778 -0.0038967668 -0.0072086833 -0.0055640708 0.0010824536 -128.59778 0 480300 -128.59778 -128.59778 -0.00014072878 -0.00056410235 -4.547385e-05 0.00018738986 -128.59778 0 480400 -128.59778 -128.59778 1.2640011e-06 4.6194205e-07 2.4255333e-06 9.04528e-07 -128.59778 0 480407 -128.59778 -128.59778 -7.503944e-08 2.4738254e-06 -3.2608579e-06 5.6191418e-07 -128.59778 0 Loop time of 1.0549 on 1 procs for 790 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.597468539 -128.597777388 -128.597777388 Force two-norm initial, final = 0.246301 1.58732e-08 Force max component initial, final = 0.238578 9.14609e-09 Final line search alpha, max atom move = 1 9.14609e-09 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85029 | 0.85029 | 0.85029 | 0.0 | 80.60 Neigh | 0.06633 | 0.06633 | 0.06633 | 0.0 | 6.29 Comm | 0.0381 | 0.0381 | 0.0381 | 0.0 | 3.61 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.02 Modify | 0.00075555 | 0.00075555 | 0.00075555 | 0.0 | 0.07 Other | | 0.09926 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48351 ave 48351 max 48351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48351 Ave neighs/atom = 416.819 Neighbor list builds = 76 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 480407 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 480407 -128.62171 -128.62171 -46.399654 16.649012 -12.705041 -143.14293 -128.62171 0 480500 -128.62257 -128.62257 0.92799095 0.27411627 0.74628679 1.7635698 -128.62257 0 480600 -128.62258 -128.62258 0.46414894 1.6976808 0.43019979 -0.73543376 -128.62258 0 480700 -128.62259 -128.62259 -0.0090668524 -0.039223965 0.0018342548 0.010189153 -128.62259 0 480800 -128.62259 -128.62259 -0.085542026 -0.15645118 -0.069847669 -0.030327232 -128.62259 0 480900 -128.62259 -128.62259 0.0035320509 0.00011195236 0.0030419627 0.0074422377 -128.62259 0 481000 -128.62259 -128.62259 0.027743922 0.0057794051 0.037847556 0.039604805 -128.62259 0 481100 -128.62259 -128.62259 0.0084263451 0.0020489175 0.0090226006 0.014207517 -128.62259 0 481200 -128.62259 -128.62259 1.1642656e-06 1.1070147e-05 1.1194903e-06 -8.6968402e-06 -128.62259 0 481229 -128.62259 -128.62259 -0.00015687709 -0.00015566745 -0.00014495272 -0.00017001109 -128.62259 0 Loop time of 1.18033 on 1 procs for 822 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.621710322 -128.62258562 -128.62258562 Force two-norm initial, final = 0.413605 7.65801e-07 Force max component initial, final = 0.401485 4.76846e-07 Final line search alpha, max atom move = 1 4.76846e-07 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93059 | 0.93059 | 0.93059 | 0.0 | 78.84 Neigh | 0.09233 | 0.09233 | 0.09233 | 0.0 | 7.82 Comm | 0.043468 | 0.043468 | 0.043468 | 0.0 | 3.68 Output | 0.00017953 | 0.00017953 | 0.00017953 | 0.0 | 0.02 Modify | 0.00086832 | 0.00086832 | 0.00086832 | 0.0 | 0.07 Other | | 0.1129 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48383 ave 48383 max 48383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48383 Ave neighs/atom = 417.095 Neighbor list builds = 97 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 481229 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 481229 -128.65585 -128.65585 -63.229231 21.695094 -15.978568 -195.40422 -128.65585 0 481300 -128.6575 -128.6575 -3.095704 -4.3505622 -1.3812819 -3.555268 -128.6575 0 481400 -128.65754 -128.65754 -0.2582991 -0.46209837 0.093678102 -0.40647702 -128.65754 0 481500 -128.65754 -128.65754 -0.14568916 0.06574781 -0.21836773 -0.28444755 -128.65754 0 481600 -128.65754 -128.65754 0.00054566721 0.00045598787 0.0020298138 -0.0008488 -128.65754 0 481700 -128.65754 -128.65754 0.00087745591 -0.0088099918 0.017045765 -0.0056034054 -128.65754 0 481800 -128.65754 -128.65754 2.9873247e-05 -0.00028605438 0.0018323925 -0.0014567183 -128.65754 0 481900 -128.65754 -128.65754 1.462195e-05 -0.00019647649 -0.00017164617 0.00041198851 -128.65754 0 482000 -128.65754 -128.65754 -8.980764e-06 -4.4099468e-06 -4.7085509e-07 -2.206149e-05 -128.65754 0 482100 -128.65754 -128.65754 -1.629453e-09 -7.9687544e-11 -3.8181644e-09 -9.905072e-10 -128.65754 0 482132 -128.65754 -128.65754 5.0919692e-09 1.9536033e-08 -2.3026144e-08 1.8766019e-08 -128.65754 0 Loop time of 1.24023 on 1 procs for 903 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.655848142 -128.657543979 -128.657543979 Force two-norm initial, final = 0.564195 1.00694e-10 Force max component initial, final = 0.547971 6.45579e-11 Final line search alpha, max atom move = 1 6.45579e-11 Iterations, force evaluations = 903 1806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9997 | 0.9997 | 0.9997 | 0.0 | 80.61 Neigh | 0.074511 | 0.074511 | 0.074511 | 0.0 | 6.01 Comm | 0.045418 | 0.045418 | 0.045418 | 0.0 | 3.66 Output | 0.00022483 | 0.00022483 | 0.00022483 | 0.0 | 0.02 Modify | 0.00094509 | 0.00094509 | 0.00094509 | 0.0 | 0.08 Other | | 0.1194 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7447 ave 7447 max 7447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48423 ave 48423 max 48423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48423 Ave neighs/atom = 417.44 Neighbor list builds = 84 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 482132 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 482132 -128.69996 -128.69996 -80.810458 24.921503 -20.666695 -246.68618 -128.69996 0 482200 -128.7026 -128.7026 -0.53063957 -3.8754126 7.2079483 -4.9244543 -128.7026 0 482300 -128.7027 -128.7027 -0.54971945 -0.3216473 -0.74447177 -0.58303929 -128.7027 0 482400 -128.7027 -128.7027 0.0078994305 0.021527474 0.0047277471 -0.0025569299 -128.7027 0 482500 -128.7027 -128.7027 0.012845146 0.081235165 0.0023763675 -0.045076094 -128.7027 0 482600 -128.7027 -128.7027 -0.0057274185 -0.0054839174 -0.0055888967 -0.0061094415 -128.7027 0 482700 -128.7027 -128.7027 5.0778797e-05 -0.00020244799 0.00022550736 0.00012927702 -128.7027 0 482800 -128.7027 -128.7027 2.172439e-05 3.0423765e-05 1.4503269e-05 2.0246137e-05 -128.7027 0 482900 -128.7027 -128.7027 8.2061849e-09 9.5511859e-10 3.9947038e-09 1.9668732e-08 -128.7027 0 483000 -128.7027 -128.7027 1.3852988e-10 1.8674391e-09 1.2287666e-09 -2.6806161e-09 -128.7027 0 483013 -128.7027 -128.7027 -1.8838323e-10 -1.1546463e-09 1.857971e-09 -1.2684744e-09 -128.7027 0 Loop time of 1.29611 on 1 procs for 881 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.6999602 -128.702704736 -128.702704736 Force two-norm initial, final = 0.711618 7.17323e-12 Force max component initial, final = 0.691613 5.20762e-12 Final line search alpha, max atom move = 1 5.20762e-12 Iterations, force evaluations = 881 1762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99191 | 0.99191 | 0.99191 | 0.0 | 76.53 Neigh | 0.13444 | 0.13444 | 0.13444 | 0.0 | 10.37 Comm | 0.048497 | 0.048497 | 0.048497 | 0.0 | 3.74 Output | 0.00028586 | 0.00028586 | 0.00028586 | 0.0 | 0.02 Modify | 0.00093079 | 0.00093079 | 0.00093079 | 0.0 | 0.07 Other | | 0.12 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48462 ave 48462 max 48462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48462 Ave neighs/atom = 417.776 Neighbor list builds = 140 Dangerous builds = 100 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 483013 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 483013 -128.75374 -128.75374 -95.502753 30.086615 -24.716027 -291.87885 -128.75374 0 483100 -128.75762 -128.75762 -2.3413804 -3.1327687 2.5214116 -6.4127842 -128.75762 0 483200 -128.75767 -128.75767 0.25185446 0.70751866 -0.17055909 0.21860382 -128.75767 0 483300 -128.75767 -128.75767 -0.20902048 -0.40926776 -0.16465545 -0.053138234 -128.75767 0 483400 -128.75767 -128.75767 -0.032371715 -0.43892938 -0.046829097 0.38864333 -128.75767 0 483500 -128.75767 -128.75767 -0.17187604 -0.34633161 0.025497324 -0.19479384 -128.75767 0 483600 -128.75767 -128.75767 -0.014613361 -0.014976983 0.0034083686 -0.032271469 -128.75767 0 483700 -128.75767 -128.75767 0.0011824223 0.016469287 0.0059921993 -0.01891422 -128.75767 0 483800 -128.75767 -128.75767 0.00091435197 0.0055345938 -0.0047797261 0.0019881883 -128.75767 0 483900 -128.75767 -128.75767 -2.3724216e-07 -5.3340829e-06 1.5686562e-05 -1.1064205e-05 -128.75767 0 484000 -128.75767 -128.75767 4.7747832e-07 4.2246878e-07 4.6017467e-07 5.4979151e-07 -128.75767 0 484029 -128.75767 -128.75767 -1.3366564e-08 4.9842762e-08 -1.8642356e-07 9.6481104e-08 -128.75767 0 Loop time of 1.46659 on 1 procs for 1016 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.753735368 -128.757671329 -128.757671329 Force two-norm initial, final = 0.842273 6.17544e-10 Force max component initial, final = 0.818068 5.22337e-10 Final line search alpha, max atom move = 1 5.22337e-10 Iterations, force evaluations = 1016 2032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1658 | 1.1658 | 1.1658 | 0.0 | 79.49 Neigh | 0.10382 | 0.10382 | 0.10382 | 0.0 | 7.08 Comm | 0.053641 | 0.053641 | 0.053641 | 0.0 | 3.66 Output | 0.00024414 | 0.00024414 | 0.00024414 | 0.0 | 0.02 Modify | 0.001112 | 0.001112 | 0.001112 | 0.0 | 0.08 Other | | 0.142 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48454 ave 48454 max 48454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48454 Ave neighs/atom = 417.707 Neighbor list builds = 118 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 484029 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 484029 -128.81621 -128.81621 -107.36492 32.851596 -27.25647 -327.68988 -128.81621 0 484100 -128.82116 -128.82116 -17.817409 -29.235313 -17.345364 -6.8715508 -128.82116 0 484200 -128.82131 -128.82131 1.0398258 1.246647 0.56405754 1.3087728 -128.82131 0 484300 -128.82132 -128.82132 0.081624208 0.42420647 -0.33553157 0.15619772 -128.82132 0 484400 -128.82132 -128.82132 -0.16097963 -0.083878235 -0.13940462 -0.25965604 -128.82132 0 484500 -128.82132 -128.82132 -0.0061762269 -0.0074779497 -0.0030823367 -0.0079683943 -128.82132 0 484598 -128.82132 -128.82132 -0.00069723693 -0.00067282879 -0.0020583965 0.00063951454 -128.82132 0 Loop time of 0.931572 on 1 procs for 569 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.816214013 -128.821322516 -128.821322516 Force two-norm initial, final = 0.945439 1.10583e-05 Force max component initial, final = 0.918111 5.76514e-06 Final line search alpha, max atom move = 1 5.76514e-06 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64506 | 0.64506 | 0.64506 | 0.0 | 69.24 Neigh | 0.17016 | 0.17016 | 0.17016 | 0.0 | 18.27 Comm | 0.036999 | 0.036999 | 0.036999 | 0.0 | 3.97 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.01 Modify | 0.00059295 | 0.00059295 | 0.00059295 | 0.0 | 0.06 Other | | 0.07865 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48454 ave 48454 max 48454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48454 Ave neighs/atom = 417.707 Neighbor list builds = 174 Dangerous builds = 123 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 484598 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 484598 -128.88532 -128.88532 -116.84911 33.142109 -28.934438 -354.755 -128.88532 0 484600 -128.88562 -128.88562 -36.859295 -51.023122 -49.958837 -9.595925 -128.88562 0 484700 -128.89125 -128.89125 -4.1702323 3.7425062 -6.1479188 -10.105284 -128.89125 0 484800 -128.89135 -128.89135 -0.12903536 -0.15791551 -0.016636412 -0.21255415 -128.89135 0 484900 -128.89135 -128.89135 0.33951558 0.46221103 0.45398458 0.10235111 -128.89135 0 485000 -128.89135 -128.89135 -0.023167761 -0.069480357 0.011385459 -0.011408385 -128.89135 0 485065 -128.89135 -128.89135 -0.018003411 -0.022594063 -0.012878269 -0.0185379 -128.89135 0 Loop time of 0.79399 on 1 procs for 467 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.885322082 -128.89134671 -128.89134671 Force two-norm initial, final = 1.02242 0.000113482 Force max component initial, final = 0.993544 6.32443e-05 Final line search alpha, max atom move = 1 6.32443e-05 Iterations, force evaluations = 467 934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53266 | 0.53266 | 0.53266 | 0.0 | 67.09 Neigh | 0.16289 | 0.16289 | 0.16289 | 0.0 | 20.52 Comm | 0.032301 | 0.032301 | 0.032301 | 0.0 | 4.07 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.01 Modify | 0.00051045 | 0.00051045 | 0.00051045 | 0.0 | 0.06 Other | | 0.06551 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48451 ave 48451 max 48451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48451 Ave neighs/atom = 417.681 Neighbor list builds = 172 Dangerous builds = 115 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 485065 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 485065 -128.95696 -128.95696 -120.96889 29.524955 -35.626075 -356.80556 -128.95696 0 485100 -128.96254 -128.96254 1.0564377 0.18272465 20.377261 -17.390672 -128.96254 0 485200 -128.96311 -128.96311 3.7941681 -2.2544964 12.230829 1.406172 -128.96311 0 485300 -128.96315 -128.96315 -0.1471963 -0.086737174 -0.31401967 -0.040832057 -128.96315 0 485400 -128.96315 -128.96315 -0.032669562 -0.11701853 0.12837174 -0.1093619 -128.96315 0 485500 -128.96315 -128.96315 0.004724394 0.0081650244 0.0068741028 -0.00086594531 -128.96315 0 485600 -128.96315 -128.96315 0.010209662 0.0037989173 0.0046535813 0.022176487 -128.96315 0 485700 -128.96315 -128.96315 0.0027724328 0.0057398936 0.0054394046 -0.0028619996 -128.96315 0 485800 -128.96315 -128.96315 -3.5542506e-05 -0.0023627211 0.0048612457 -0.0026051521 -128.96315 0 485900 -128.96315 -128.96315 -2.3319947e-07 -2.7277712e-07 -3.291611e-07 -9.7660183e-08 -128.96315 0 485975 -128.96315 -128.96315 1.4405041e-08 1.2415391e-08 1.6403806e-08 1.4395926e-08 -128.96315 0 Loop time of 1.40169 on 1 procs for 910 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.956957317 -128.963154834 -128.963154834 Force two-norm initial, final = 1.02909 1.01934e-10 Force max component initial, final = 0.998864 4.59059e-11 Final line search alpha, max atom move = 1 4.59059e-11 Iterations, force evaluations = 910 1820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0537 | 1.0537 | 1.0537 | 0.0 | 75.17 Neigh | 0.16438 | 0.16438 | 0.16438 | 0.0 | 11.73 Comm | 0.053488 | 0.053488 | 0.053488 | 0.0 | 3.82 Output | 0.00020671 | 0.00020671 | 0.00020671 | 0.0 | 0.01 Modify | 0.0010087 | 0.0010087 | 0.0010087 | 0.0 | 0.07 Other | | 0.1289 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48499 ave 48499 max 48499 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48499 Ave neighs/atom = 418.095 Neighbor list builds = 182 Dangerous builds = 123 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 485975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 485975 -129.0239 -129.0239 -107.902 28.031506 -31.184389 -320.5531 -129.0239 0 486000 -129.02838 -129.02838 37.851224 71.57641 9.0294621 32.9478 -129.02838 0 486100 -129.02897 -129.02897 4.8616689 9.58681 -21.391373 26.389569 -129.02897 0 486200 -129.02904 -129.02904 0.64706768 4.0367656 -0.98181009 -1.1137525 -129.02904 0 486300 -129.02904 -129.02904 0.016210243 0.40379053 -0.17317628 -0.18198352 -129.02904 0 486400 -129.02904 -129.02904 0.023089815 -0.014232553 0.058187894 0.025314104 -129.02904 0 486500 -129.02904 -129.02904 0.084369993 0.21353264 -0.36849459 0.40807193 -129.02904 0 486600 -129.02904 -129.02904 -0.0010614611 -0.011224775 0.0098423265 -0.0018019351 -129.02904 0 486700 -129.02904 -129.02904 1.0383936e-05 -0.0010030856 -0.0014599433 0.0024941807 -129.02904 0 486797 -129.02904 -129.02904 -1.5019017e-08 -1.648427e-07 2.8315061e-07 -1.6336495e-07 -129.02904 0 Loop time of 1.29717 on 1 procs for 822 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.023902711 -129.029038947 -129.029038947 Force two-norm initial, final = 0.925128 1.16195e-09 Force max component initial, final = 0.896998 7.92099e-10 Final line search alpha, max atom move = 1 7.92099e-10 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94071 | 0.94071 | 0.94071 | 0.0 | 72.52 Neigh | 0.18987 | 0.18987 | 0.18987 | 0.0 | 14.64 Comm | 0.050504 | 0.050504 | 0.050504 | 0.0 | 3.89 Output | 0.00016832 | 0.00016832 | 0.00016832 | 0.0 | 0.01 Modify | 0.00089526 | 0.00089526 | 0.00089526 | 0.0 | 0.07 Other | | 0.115 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48563 ave 48563 max 48563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48563 Ave neighs/atom = 418.647 Neighbor list builds = 202 Dangerous builds = 139 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 486797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 486797 -129.07564 -129.07564 -81.68109 20.784493 -24.60825 -241.21951 -129.07564 0 486800 -129.07585 -129.07585 31.125592 -77.131696 6.1278407 164.38063 -129.07585 0 486900 -129.07848 -129.07848 0.70260912 0.8190145 0.37221272 0.91660013 -129.07848 0 487000 -129.07852 -129.07852 0.018301634 0.0081694761 0.03236333 0.014372095 -129.07852 0 487100 -129.07852 -129.07852 0.00227475 -0.17947366 -0.031257644 0.21755555 -129.07852 0 487200 -129.07852 -129.07852 0.0099830789 0.0037252387 -0.00057455404 0.026798552 -129.07852 0 487300 -129.07852 -129.07852 0.0074695733 -0.0028930946 0.028890729 -0.0035889142 -129.07852 0 487400 -129.07852 -129.07852 -0.0004722945 -0.00065481336 -0.00033948929 -0.00042258086 -129.07852 0 487435 -129.07852 -129.07852 1.1392423e-05 -0.00027239538 0.00053162649 -0.00022505384 -129.07852 0 Loop time of 0.970571 on 1 procs for 638 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.075637593 -129.078523403 -129.078523403 Force two-norm initial, final = 0.696529 1.80889e-06 Force max component initial, final = 0.67475 1.48679e-06 Final line search alpha, max atom move = 1 1.48679e-06 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73308 | 0.73308 | 0.73308 | 0.0 | 75.53 Neigh | 0.11099 | 0.11099 | 0.11099 | 0.0 | 11.44 Comm | 0.036627 | 0.036627 | 0.036627 | 0.0 | 3.77 Output | 0.00017238 | 0.00017238 | 0.00017238 | 0.0 | 0.02 Modify | 0.00068092 | 0.00068092 | 0.00068092 | 0.0 | 0.07 Other | | 0.08902 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48595 ave 48595 max 48595 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48595 Ave neighs/atom = 418.922 Neighbor list builds = 116 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 487435 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 487435 -129.10002 -129.10002 -37.771734 10.873402 -13.22443 -110.96417 -129.10002 0 487500 -129.10058 -129.10058 -2.6517687 0.86037005 0.22555303 -9.0412293 -129.10058 0 487600 -129.10061 -129.10061 0.45096586 0.95733557 -0.011639198 0.40720121 -129.10061 0 487700 -129.10062 -129.10062 -0.30230343 -0.29095222 -0.25957816 -0.3563799 -129.10062 0 487800 -129.10062 -129.10062 0.063916199 -0.030448485 0.87291513 -0.65071805 -129.10062 0 487900 -129.10062 -129.10062 0.0013028908 0.0021696732 -0.0047086841 0.0064476834 -129.10062 0 488000 -129.10062 -129.10062 0.00014536604 0.002527258 -0.0036637786 0.0015726187 -129.10062 0 488100 -129.10062 -129.10062 0.00012253405 0.00012999186 -8.9172361e-06 0.00024652753 -129.10062 0 488152 -129.10062 -129.10062 -3.0510917e-09 -2.1337436e-08 -2.6376575e-08 3.8560736e-08 -129.10062 0 Loop time of 1.12432 on 1 procs for 717 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.100023576 -129.100615201 -129.100615201 Force two-norm initial, final = 0.321277 6.92149e-09 Force max component initial, final = 0.310312 1.76512e-09 Final line search alpha, max atom move = 1 1.76512e-09 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83775 | 0.83775 | 0.83775 | 0.0 | 74.51 Neigh | 0.13895 | 0.13895 | 0.13895 | 0.0 | 12.36 Comm | 0.043278 | 0.043278 | 0.043278 | 0.0 | 3.85 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.02 Modify | 0.00079179 | 0.00079179 | 0.00079179 | 0.0 | 0.07 Other | | 0.1034 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7447 ave 7447 max 7447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48588 ave 48588 max 48588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48588 Ave neighs/atom = 418.862 Neighbor list builds = 144 Dangerous builds = 103 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 488152 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 488152 -129.08918 -129.08918 20.696114 1.0551041 2.7487035 58.284534 -129.08918 0 488200 -129.08932 -129.08932 0.79453536 -0.64746572 1.9372501 1.0938217 -129.08932 0 488300 -129.08933 -129.08933 0.012490417 0.30226002 -0.046624964 -0.2181638 -129.08933 0 488400 -129.08933 -129.08933 0.097558721 0.070259168 -0.016147875 0.23856487 -129.08933 0 488500 -129.08933 -129.08933 -0.095456538 0.065726795 -0.10729474 -0.24480167 -129.08933 0 488600 -129.08933 -129.08933 -0.12052117 -0.12450337 -0.11899477 -0.11806537 -129.08933 0 488700 -129.08933 -129.08933 0.00024603311 -0.00019906835 0.00032245032 0.00061471738 -129.08933 0 488800 -129.08933 -129.08933 4.2420842e-05 1.3823739e-05 9.251613e-05 2.0922656e-05 -129.08933 0 488900 -129.08933 -129.08933 -1.1692191e-06 4.6453408e-06 -4.6425544e-06 -3.5104437e-06 -129.08933 0 488963 -129.08933 -129.08933 -5.5959162e-08 -8.5215093e-08 -3.1560204e-08 -5.1102191e-08 -129.08933 0 Loop time of 1.12771 on 1 procs for 811 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.089179942 -129.089333177 -129.089333177 Force two-norm initial, final = 0.166998 2.92302e-10 Force max component initial, final = 0.162974 2.38296e-10 Final line search alpha, max atom move = 1 2.38296e-10 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92023 | 0.92023 | 0.92023 | 0.0 | 81.60 Neigh | 0.056132 | 0.056132 | 0.056132 | 0.0 | 4.98 Comm | 0.040091 | 0.040091 | 0.040091 | 0.0 | 3.56 Output | 0.00026655 | 0.00026655 | 0.00026655 | 0.0 | 0.02 Modify | 0.00088358 | 0.00088358 | 0.00088358 | 0.0 | 0.08 Other | | 0.1101 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48572 ave 48572 max 48572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48572 Ave neighs/atom = 418.724 Neighbor list builds = 60 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 488963 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 488963 -129.04526 -129.04526 75.986913 -13.845705 17.767375 224.03907 -129.04526 0 489000 -129.0473 -129.0473 6.8191325 -19.775753 28.476142 11.757009 -129.0473 0 489100 -129.04745 -129.04745 -1.1928776 -0.92709655 -0.68316259 -1.9683735 -129.04745 0 489200 -129.04746 -129.04746 0.071174527 -0.21088471 -1.0122543 1.4366626 -129.04746 0 489300 -129.04746 -129.04746 0.51262534 0.21179308 0.99154888 0.33453406 -129.04746 0 489400 -129.04746 -129.04746 -0.02993203 -0.025762636 -0.23406024 0.17002679 -129.04746 0 489500 -129.04746 -129.04746 -0.029798611 -0.099523049 -0.10502352 0.11515074 -129.04746 0 489600 -129.04746 -129.04746 -0.07301785 0.029408803 -0.054844689 -0.19361767 -129.04746 0 489700 -129.04746 -129.04746 -0.0036039611 -0.01735094 -0.0011832862 0.0077223431 -129.04746 0 489800 -129.04746 -129.04746 -0.00017442608 -0.0012145895 0.0011751789 -0.00048386763 -129.04746 0 489900 -129.04746 -129.04746 -9.3719994e-07 3.5580653e-06 -3.342824e-05 2.7058574e-05 -129.04746 0 490000 -129.04746 -129.04746 1.128662e-07 1.543673e-07 8.382597e-08 1.0040531e-07 -129.04746 0 490044 -129.04746 -129.04746 -7.4304329e-08 8.3373219e-08 -1.9782383e-07 -1.0846237e-07 -129.04746 0 Loop time of 1.58271 on 1 procs for 1081 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.045255152 -129.047456604 -129.047456604 Force two-norm initial, final = 0.644637 6.74122e-10 Force max component initial, final = 0.626492 5.53284e-10 Final line search alpha, max atom move = 1 5.53284e-10 Iterations, force evaluations = 1081 2162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.25 | 1.25 | 1.25 | 0.0 | 78.98 Neigh | 0.12006 | 0.12006 | 0.12006 | 0.0 | 7.59 Comm | 0.057867 | 0.057867 | 0.057867 | 0.0 | 3.66 Output | 0.00023222 | 0.00023222 | 0.00023222 | 0.0 | 0.01 Modify | 0.0012164 | 0.0012164 | 0.0012164 | 0.0 | 0.08 Other | | 0.1533 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48524 ave 48524 max 48524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48524 Ave neighs/atom = 418.31 Neighbor list builds = 124 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 490044 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 490044 -128.97963 -128.97963 119.40264 -25.192151 29.686215 353.71387 -128.97963 0 490100 -128.98458 -128.98458 -18.995127 -26.488547 -11.377299 -19.119535 -128.98458 0 490200 -128.98474 -128.98474 0.52457514 -2.4565253 0.16204872 3.868202 -128.98474 0 490300 -128.98474 -128.98474 0.32946706 -0.40370288 0.43334346 0.9587606 -128.98474 0 490400 -128.98474 -128.98474 0.035916485 0.17544268 -0.47498664 0.40729342 -128.98474 0 490500 -128.98474 -128.98474 0.0013849409 0.0025857277 -0.00078940104 0.002358496 -128.98474 0 490600 -128.98474 -128.98474 -0.00027466009 -0.00021467267 -0.00035633933 -0.00025296827 -128.98474 0 490700 -128.98474 -128.98474 4.2671686e-06 -2.1855627e-05 3.9861628e-05 -5.2044945e-06 -128.98474 0 490800 -128.98474 -128.98474 -2.6247098e-08 -2.5016252e-08 -2.4992505e-08 -2.8732539e-08 -128.98474 0 490852 -128.98474 -128.98474 1.7463308e-08 1.6184688e-08 1.3625179e-08 2.2580059e-08 -128.98474 0 Loop time of 1.1957 on 1 procs for 808 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.979625277 -128.984741764 -128.984741764 Force two-norm initial, final = 1.01815 8.6783e-11 Force max component initial, final = 0.989328 6.3151e-11 Final line search alpha, max atom move = 1 6.3151e-11 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93012 | 0.93012 | 0.93012 | 0.0 | 77.79 Neigh | 0.10665 | 0.10665 | 0.10665 | 0.0 | 8.92 Comm | 0.044215 | 0.044215 | 0.044215 | 0.0 | 3.70 Output | 0.00020742 | 0.00020742 | 0.00020742 | 0.0 | 0.02 Modify | 0.00086832 | 0.00086832 | 0.00086832 | 0.0 | 0.07 Other | | 0.1136 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48468 ave 48468 max 48468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48468 Ave neighs/atom = 417.828 Neighbor list builds = 110 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 490852 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 490852 -128.90539 -128.90539 141.715 -30.317045 34.845602 420.61644 -128.90539 0 490900 -128.91206 -128.91206 1.9049938 2.4076495 -4.6502956 7.9576276 -128.91206 0 491000 -128.91239 -128.91239 0.87714256 1.3016956 1.1976059 0.13212617 -128.91239 0 491100 -128.9124 -128.9124 -0.049681496 -0.064263687 -0.040617996 -0.044162804 -128.9124 0 491200 -128.9124 -128.9124 0.10257715 0.1203213 0.11247989 0.074930246 -128.9124 0 491300 -128.9124 -128.9124 -0.0032558937 -0.00050042288 -0.0014347883 -0.00783247 -128.9124 0 491400 -128.9124 -128.9124 -5.4458249e-05 -6.0746914e-05 -1.2828552e-05 -8.9799281e-05 -128.9124 0 491500 -128.9124 -128.9124 -0.0001403135 -0.00069746901 -0.00047053368 0.00074706219 -128.9124 0 491506 -128.9124 -128.9124 -8.8721564e-05 2.9180885e-05 0.0003115687 -0.00060691428 -128.9124 0 Loop time of 1.00264 on 1 procs for 654 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.905391426 -128.912404195 -128.912404195 Force two-norm initial, final = 1.21068 1.94559e-06 Force max component initial, final = 1.17686 1.69799e-06 Final line search alpha, max atom move = 1 1.69799e-06 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73674 | 0.73674 | 0.73674 | 0.0 | 73.48 Neigh | 0.13626 | 0.13626 | 0.13626 | 0.0 | 13.59 Comm | 0.038429 | 0.038429 | 0.038429 | 0.0 | 3.83 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.02 Modify | 0.00068212 | 0.00068212 | 0.00068212 | 0.0 | 0.07 Other | | 0.09037 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48435 ave 48435 max 48435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48435 Ave neighs/atom = 417.543 Neighbor list builds = 148 Dangerous builds = 103 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 491506 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 491506 -128.83196 -128.83196 144.09111 -37.835261 36.439792 433.66879 -128.83196 0 491600 -128.83919 -128.83919 -12.806419 -39.70703 3.0139235 -1.726149 -128.83919 0 491700 -128.83927 -128.83927 -0.02780614 0.011385529 -0.063580362 -0.031223587 -128.83927 0 491800 -128.83927 -128.83927 0.030511895 0.025452981 0.046536344 0.01954636 -128.83927 0 491900 -128.83927 -128.83927 8.2057789e-06 -0.00017097758 -0.00028460394 0.00048019886 -128.83927 0 491918 -128.83927 -128.83927 8.7965114e-05 0.00088168457 8.3303768e-05 -0.000701093 -128.83927 0 Loop time of 0.689713 on 1 procs for 412 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.831957817 -128.839272644 -128.839272644 Force two-norm initial, final = 1.24983 5.28054e-06 Force max component initial, final = 1.21388 2.4693e-06 Final line search alpha, max atom move = 1 2.4693e-06 Iterations, force evaluations = 412 824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47347 | 0.47347 | 0.47347 | 0.0 | 68.65 Neigh | 0.12941 | 0.12941 | 0.12941 | 0.0 | 18.76 Comm | 0.027872 | 0.027872 | 0.027872 | 0.0 | 4.04 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.01 Modify | 0.00042057 | 0.00042057 | 0.00042057 | 0.0 | 0.06 Other | | 0.05846 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48375 ave 48375 max 48375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48375 Ave neighs/atom = 417.026 Neighbor list builds = 139 Dangerous builds = 96 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 491918 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 491918 -128.76458 -128.76458 137.24227 -36.851374 33.080011 415.49818 -128.76458 0 492000 -128.77094 -128.77094 -11.872757 -4.0303193 -21.502961 -10.084989 -128.77094 0 492100 -128.77113 -128.77113 0.30187436 0.37928056 0.22877355 0.29756898 -128.77113 0 492200 -128.77113 -128.77113 -0.0072166978 -0.53944257 0.74843784 -0.23064537 -128.77113 0 492300 -128.77113 -128.77113 0.01054773 0.028204144 -0.0011513983 0.0045904454 -128.77113 0 492400 -128.77113 -128.77113 0.025756023 0.071192156 0.016955185 -0.010879272 -128.77113 0 492500 -128.77113 -128.77113 -0.015388267 -0.026108649 -0.02949482 0.0094386688 -128.77113 0 492600 -128.77113 -128.77113 -0.013804412 -0.019657188 -0.061730433 0.039974384 -128.77113 0 492700 -128.77113 -128.77113 -0.010511832 -0.0078687337 0.0014246102 -0.025091372 -128.77113 0 492800 -128.77113 -128.77113 -0.00076840664 -0.0010642598 -0.00097617977 -0.00026478034 -128.77113 0 492900 -128.77113 -128.77113 2.9802677e-06 4.3204556e-06 1.5768003e-06 3.0435473e-06 -128.77113 0 493000 -128.77113 -128.77113 2.322068e-08 8.8341276e-08 1.9251866e-08 -3.7931103e-08 -128.77113 0 493021 -128.77113 -128.77113 4.1219395e-10 5.9304833e-09 1.5353601e-10 -4.8474375e-09 -128.77113 0 Loop time of 1.57835 on 1 procs for 1103 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.764581842 -128.771132201 -128.771132201 Force two-norm initial, final = 1.19665 2.61874e-11 Force max component initial, final = 1.16353 1.66159e-11 Final line search alpha, max atom move = 1 1.66159e-11 Iterations, force evaluations = 1103 2206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2513 | 1.2513 | 1.2513 | 0.0 | 79.28 Neigh | 0.11635 | 0.11635 | 0.11635 | 0.0 | 7.37 Comm | 0.057688 | 0.057688 | 0.057688 | 0.0 | 3.65 Output | 0.00025725 | 0.00025725 | 0.00025725 | 0.0 | 0.02 Modify | 0.0011485 | 0.0011485 | 0.0011485 | 0.0 | 0.07 Other | | 0.1516 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48375 ave 48375 max 48375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48375 Ave neighs/atom = 417.026 Neighbor list builds = 118 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 493021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 493021 -128.70596 -128.70596 119.57254 -36.648463 28.962322 366.40376 -128.70596 0 493100 -128.71102 -128.71102 10.189849 -5.3965973 20.818812 15.147331 -128.71102 0 493200 -128.71112 -128.71112 1.2814477 -0.79821436 4.0794131 0.56314433 -128.71112 0 493300 -128.71112 -128.71112 0.2059119 1.0834349 0.38811451 -0.85381367 -128.71112 0 493400 -128.71112 -128.71112 0.032390658 0.063845022 0.018464615 0.014862338 -128.71112 0 493500 -128.71112 -128.71112 0.0016329646 -0.0039282215 -0.001155304 0.0099824193 -128.71112 0 493600 -128.71112 -128.71112 0.000958327 0.0014239858 0.0017672864 -0.00031629121 -128.71112 0 493700 -128.71112 -128.71112 7.7453505e-05 -0.00038426294 0.00017973724 0.00043688621 -128.71112 0 493796 -128.71112 -128.71112 -3.4545851e-09 1.7695533e-07 -2.2577076e-07 3.8451668e-08 -128.71112 0 Loop time of 1.17948 on 1 procs for 775 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.705959742 -128.711124333 -128.711124333 Force two-norm initial, final = 1.05667 8.19169e-10 Force max component initial, final = 1.02649 6.32716e-10 Final line search alpha, max atom move = 1 6.32716e-10 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91155 | 0.91155 | 0.91155 | 0.0 | 77.28 Neigh | 0.10988 | 0.10988 | 0.10988 | 0.0 | 9.32 Comm | 0.043928 | 0.043928 | 0.043928 | 0.0 | 3.72 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.01 Modify | 0.0008707 | 0.0008707 | 0.0008707 | 0.0 | 0.07 Other | | 0.1131 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48319 ave 48319 max 48319 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48319 Ave neighs/atom = 416.543 Neighbor list builds = 124 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 493796 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 493796 -128.65693 -128.65693 101.61636 -30.849235 24.378539 311.31977 -128.65693 0 493800 -128.65745 -128.65745 -153.19902 -253.19017 -267.51185 61.104968 -128.65745 0 493900 -128.66062 -128.66062 1.0855571 1.8305605 0.600419 0.82569187 -128.66062 0 494000 -128.66066 -128.66066 -0.027557681 -0.011857167 -0.025919223 -0.044896653 -128.66066 0 494100 -128.66066 -128.66066 0.047826596 0.086682015 0.059819585 -0.0030218102 -128.66066 0 494200 -128.66066 -128.66066 0.00015665223 -0.0011789164 -0.00063581212 0.0022846852 -128.66066 0 494254 -128.66066 -128.66066 -5.2790641e-06 0.0001220948 -0.00018316969 4.5237699e-05 -128.66066 0 Loop time of 0.702805 on 1 procs for 458 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.656929803 -128.660661747 -128.660661747 Force two-norm initial, final = 0.897561 7.0081e-07 Force max component initial, final = 0.872505 5.13506e-07 Final line search alpha, max atom move = 1 5.13506e-07 Iterations, force evaluations = 458 916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51083 | 0.51083 | 0.51083 | 0.0 | 72.68 Neigh | 0.10143 | 0.10143 | 0.10143 | 0.0 | 14.43 Comm | 0.027924 | 0.027924 | 0.027924 | 0.0 | 3.97 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.02 Modify | 0.00046277 | 0.00046277 | 0.00046277 | 0.0 | 0.07 Other | | 0.06205 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7447 ave 7447 max 7447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48335 ave 48335 max 48335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48335 Ave neighs/atom = 416.681 Neighbor list builds = 112 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 494254 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 494254 -128.61786 -128.61786 81.956561 -26.539119 19.258248 253.15055 -128.61786 0 494300 -128.62008 -128.62008 -2.9018033 12.181126 -3.7502135 -17.136322 -128.62008 0 494400 -128.62029 -128.62029 0.74815471 0.16800324 0.061247556 2.0152133 -128.62029 0 494500 -128.6203 -128.6203 0.15133248 0.25947442 0.10652519 0.087997828 -128.6203 0 494600 -128.6203 -128.6203 0.19522734 0.11410065 0.29952811 0.17205325 -128.6203 0 494700 -128.6203 -128.6203 -0.0021094059 -0.00095043723 -0.003392348 -0.0019854324 -128.6203 0 494800 -128.6203 -128.6203 0.00090626257 0.00089992513 0.0007580775 0.0010607851 -128.6203 0 494900 -128.6203 -128.6203 8.1401138e-07 2.6819706e-06 1.075642e-05 -1.0996356e-05 -128.6203 0 495000 -128.6203 -128.6203 1.3415817e-07 5.0797093e-06 4.7986811e-06 -9.4759159e-06 -128.6203 0 495064 -128.6203 -128.6203 2.227166e-10 -4.0685879e-09 -2.4039455e-09 7.1406832e-09 -128.6203 0 Loop time of 1.19413 on 1 procs for 810 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.617862248 -128.620302756 -128.620302756 Force two-norm initial, final = 0.729772 2.40866e-11 Force max component initial, final = 0.70972 2.00191e-11 Final line search alpha, max atom move = 1 2.00191e-11 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92753 | 0.92753 | 0.92753 | 0.0 | 77.67 Neigh | 0.10793 | 0.10793 | 0.10793 | 0.0 | 9.04 Comm | 0.044439 | 0.044439 | 0.044439 | 0.0 | 3.72 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.01 Modify | 0.00083661 | 0.00083661 | 0.00083661 | 0.0 | 0.07 Other | | 0.1132 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48367 ave 48367 max 48367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48367 Ave neighs/atom = 416.957 Neighbor list builds = 120 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 495064 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 495064 -128.58874 -128.58874 59.093156 -22.216209 13.760832 185.73485 -128.58874 0 495100 -128.59001 -128.59001 4.0992237 19.371298 -6.306732 -0.76689534 -128.59001 0 495200 -128.5901 -128.5901 -0.76728013 -0.2016839 -1.0758057 -1.0243508 -128.5901 0 495300 -128.59011 -128.59011 -0.16033019 0.77719399 -0.29592311 -0.96226144 -128.59011 0 495400 -128.59011 -128.59011 -0.25491488 0.22644673 -0.42640007 -0.5647913 -128.59011 0 495500 -128.59011 -128.59011 0.25629205 0.37223967 0.046431947 0.35020454 -128.59011 0 495595 -128.59011 -128.59011 -0.0004499285 -0.0026880097 0.0001973519 0.0011408723 -128.59011 0 Loop time of 0.818545 on 1 procs for 531 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.588741958 -128.590107002 -128.590107002 Force two-norm initial, final = 0.536529 1.80103e-05 Force max component initial, final = 0.520862 7.53983e-06 Final line search alpha, max atom move = 1 7.53983e-06 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61334 | 0.61334 | 0.61334 | 0.0 | 74.93 Neigh | 0.097783 | 0.097783 | 0.097783 | 0.0 | 11.95 Comm | 0.031314 | 0.031314 | 0.031314 | 0.0 | 3.83 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.01 Modify | 0.00055242 | 0.00055242 | 0.00055242 | 0.0 | 0.07 Other | | 0.07544 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48303 ave 48303 max 48303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48303 Ave neighs/atom = 416.405 Neighbor list builds = 100 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 495595 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 495595 -128.56941 -128.56941 39.539871 -15.588905 9.698588 124.50993 -128.56941 0 495600 -128.56972 -128.56972 -162.81499 -194.27365 -182.45116 -111.72016 -128.56972 0 495700 -128.57001 -128.57001 -1.4568507 -0.75980807 -4.5870124 0.97626826 -128.57001 0 495800 -128.57002 -128.57002 0.38584672 -0.052831143 0.78599867 0.42437264 -128.57002 0 495900 -128.57002 -128.57002 -0.019268343 -0.028942264 -0.025250804 -0.0036119598 -128.57002 0 496000 -128.57002 -128.57002 0.001006637 -0.039236515 0.023038739 0.019217688 -128.57002 0 496100 -128.57002 -128.57002 0.00026468756 -0.00055870258 0.00010649367 0.0012462716 -128.57002 0 496200 -128.57002 -128.57002 0.0001854763 -0.000229862 0.00050000481 0.0002862861 -128.57002 0 496300 -128.57002 -128.57002 -2.2055129e-07 -3.8314794e-07 -1.1426757e-06 8.6416975e-07 -128.57002 0 496400 -128.57002 -128.57002 3.6794422e-09 2.940774e-09 9.9428015e-09 -1.845249e-09 -128.57002 0 496464 -128.57002 -128.57002 8.2660263e-10 1.0180091e-09 7.9553636e-10 6.6626247e-10 -128.57002 0 Loop time of 1.21435 on 1 procs for 869 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.56940875 -128.570020421 -128.570020421 Force two-norm initial, final = 0.359858 5.89647e-12 Force max component initial, final = 0.349241 2.85589e-12 Final line search alpha, max atom move = 1 2.85589e-12 Iterations, force evaluations = 869 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97017 | 0.97017 | 0.97017 | 0.0 | 79.89 Neigh | 0.08229 | 0.08229 | 0.08229 | 0.0 | 6.78 Comm | 0.044256 | 0.044256 | 0.044256 | 0.0 | 3.64 Output | 0.00018978 | 0.00018978 | 0.00018978 | 0.0 | 0.02 Modify | 0.00090504 | 0.00090504 | 0.00090504 | 0.0 | 0.07 Other | | 0.1165 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48303 ave 48303 max 48303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48303 Ave neighs/atom = 416.405 Neighbor list builds = 86 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 496464 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 496464 -128.55975 -128.55975 20.49566 -5.4592217 4.6744226 62.271779 -128.55975 0 496500 -128.5599 -128.5599 2.4316676 9.4514584 -0.030989555 -2.1254661 -128.5599 0 496600 -128.55991 -128.55991 0.049093799 0.070486883 0.046778882 0.030015633 -128.55991 0 496700 -128.55991 -128.55991 0.0062129183 -0.026494705 0.070836917 -0.025703457 -128.55991 0 496800 -128.55991 -128.55991 0.0011563359 0.00046994215 -0.0010309642 0.0040300298 -128.55991 0 496900 -128.55991 -128.55991 -9.3058357e-06 3.5799368e-05 -0.00012393363 6.021675e-05 -128.55991 0 497000 -128.55991 -128.55991 -1.8884547e-07 1.1937535e-06 6.0253455e-07 -2.3628244e-06 -128.55991 0 497100 -128.55991 -128.55991 5.3987377e-09 8.7461563e-09 2.2252561e-11 7.4278043e-09 -128.55991 0 497115 -128.55991 -128.55991 -9.4790989e-09 -1.4704966e-10 -1.202019e-08 -1.6270057e-08 -128.55991 0 Loop time of 0.920886 on 1 procs for 651 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.559754591 -128.559911024 -128.559911024 Force two-norm initial, final = 0.179288 5.72072e-11 Force max component initial, final = 0.174692 4.56428e-11 Final line search alpha, max atom move = 1 4.56428e-11 Iterations, force evaluations = 651 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75636 | 0.75636 | 0.75636 | 0.0 | 82.13 Neigh | 0.038184 | 0.038184 | 0.038184 | 0.0 | 4.15 Comm | 0.032755 | 0.032755 | 0.032755 | 0.0 | 3.56 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.02 Modify | 0.00072241 | 0.00072241 | 0.00072241 | 0.0 | 0.08 Other | | 0.09271 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48311 ave 48311 max 48311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48311 Ave neighs/atom = 416.474 Neighbor list builds = 36 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 497115 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 497115 -128.55969 -128.55969 0.13578211 -0.64906368 0.591839 0.46457102 -128.55969 0 497200 -128.55969 -128.55969 -0.0072185011 -0.0085436189 0.0044506094 -0.017562494 -128.55969 0 497300 -128.55969 -128.55969 -0.00026684697 0.00015156496 -0.00024764008 -0.00070446578 -128.55969 0 497400 -128.55969 -128.55969 -0.00027440248 0.00010139102 -0.00055856424 -0.00036603422 -128.55969 0 497500 -128.55969 -128.55969 -7.5846756e-06 -6.0520923e-06 -9.1171557e-06 -7.5847787e-06 -128.55969 0 497600 -128.55969 -128.55969 -3.9998433e-08 5.6190148e-08 -1.2289491e-07 -5.3290534e-08 -128.55969 0 497692 -128.55969 -128.55969 -4.7343461e-09 -8.9801983e-09 -9.3553204e-11 -5.1292869e-09 -128.55969 0 Loop time of 0.772548 on 1 procs for 577 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.559687618 -128.559687702 -128.559687702 Force two-norm initial, final = 0.00293695 2.94133e-11 Force max component initial, final = 0.00182097 2.51943e-11 Final line search alpha, max atom move = 1 2.51943e-11 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66323 | 0.66323 | 0.66323 | 0.0 | 85.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026685 | 0.026685 | 0.026685 | 0.0 | 3.45 Output | 0.00010872 | 0.00010872 | 0.00010872 | 0.0 | 0.01 Modify | 0.00062537 | 0.00062537 | 0.00062537 | 0.0 | 0.08 Other | | 0.0819 | | | 10.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48327 ave 48327 max 48327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48327 Ave neighs/atom = 416.612 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 497692 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 497692 -128.56925 -128.56925 -17.517353 8.1271191 -4.1680728 -56.511105 -128.56925 0 497700 -128.56934 -128.56934 2.5421693 -1.1119453 1.8492787 6.8891746 -128.56934 0 497800 -128.56939 -128.56939 -0.39442179 -0.32806441 -0.74520143 -0.10999953 -128.56939 0 497900 -128.56939 -128.56939 -0.19123768 -0.11308316 -0.3220704 -0.13855948 -128.56939 0 498000 -128.56939 -128.56939 -0.036567812 -0.029409362 -0.034766224 -0.045527849 -128.56939 0 498001 -128.56939 -128.56939 0.0015552169 0.004327314 0.004667025 -0.0043286882 -128.56939 0 Loop time of 0.461962 on 1 procs for 309 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.569252214 -128.569387194 -128.569387194 Force two-norm initial, final = 0.163745 3.50226e-05 Force max component initial, final = 0.158544 1.30927e-05 Final line search alpha, max atom move = 1 1.30927e-05 Iterations, force evaluations = 309 618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3421 | 0.3421 | 0.3421 | 0.0 | 74.05 Neigh | 0.060015 | 0.060015 | 0.060015 | 0.0 | 12.99 Comm | 0.017803 | 0.017803 | 0.017803 | 0.0 | 3.85 Output | 9.1791e-05 | 9.1791e-05 | 9.1791e-05 | 0.0 | 0.02 Modify | 0.00031424 | 0.00031424 | 0.00031424 | 0.0 | 0.07 Other | | 0.04164 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48351 ave 48351 max 48351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48351 Ave neighs/atom = 416.819 Neighbor list builds = 64 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 498001 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 498001 -128.58846 -128.58846 -36.149514 13.732842 -8.3543783 -113.827 -128.58846 0 498100 -128.589 -128.589 4.6103488 7.7674157 0.5126894 5.5509414 -128.589 0 498200 -128.58901 -128.58901 0.019094711 -0.20402602 0.27176491 -0.010454754 -128.58901 0 498300 -128.58901 -128.58901 0.099204157 -0.1601676 0.10601931 0.35176076 -128.58901 0 498400 -128.58901 -128.58901 -0.036752693 -0.21314449 0.041027976 0.061858434 -128.58901 0 498500 -128.58901 -128.58901 -0.00071397153 -0.00251193 0.00039771055 -2.769517e-05 -128.58901 0 498547 -128.58901 -128.58901 0.00010802972 2.3571609e-05 0.00023393943 6.6578129e-05 -128.58901 0 Loop time of 0.865527 on 1 procs for 546 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.588455689 -128.589010447 -128.589010447 Force two-norm initial, final = 0.328798 1.93078e-06 Force max component initial, final = 0.319324 6.56199e-07 Final line search alpha, max atom move = 1 6.56199e-07 Iterations, force evaluations = 546 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65065 | 0.65065 | 0.65065 | 0.0 | 75.17 Neigh | 0.098998 | 0.098998 | 0.098998 | 0.0 | 11.44 Comm | 0.033005 | 0.033005 | 0.033005 | 0.0 | 3.81 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.01 Modify | 0.00059295 | 0.00059295 | 0.00059295 | 0.0 | 0.07 Other | | 0.08218 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48335 ave 48335 max 48335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48335 Ave neighs/atom = 416.681 Neighbor list builds = 100 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 498547 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 498547 -128.61743 -128.61743 -55.445122 17.979144 -13.770519 -170.54399 -128.61743 0 498600 -128.61865 -128.61865 1.1797907 1.9989099 0.65387542 0.88658694 -128.61865 0 498700 -128.61869 -128.61869 -1.8454724 -2.2861744 -1.853839 -1.3964037 -128.61869 0 498800 -128.61869 -128.61869 -0.51337792 -0.43677679 -0.46760394 -0.63575302 -128.61869 0 498900 -128.61869 -128.61869 0.90524953 1.2904669 0.12049113 1.3047906 -128.61869 0 499000 -128.61869 -128.61869 0.07224504 -0.090846508 -0.029463248 0.33704488 -128.61869 0 499100 -128.61869 -128.61869 0.0041870049 -0.0063139706 0.021592669 -0.0027176831 -128.61869 0 499200 -128.61869 -128.61869 0.038568353 0.046312743 0.010240783 0.059151534 -128.61869 0 499300 -128.61869 -128.61869 -0.0014824517 0.0011400679 0.00062458298 -0.0062120058 -128.61869 0 499400 -128.61869 -128.61869 8.6845637e-07 8.4368324e-06 -2.4936376e-07 -5.5820996e-06 -128.61869 0 499500 -128.61869 -128.61869 1.1269841e-07 1.0952791e-07 9.3193845e-08 1.3537346e-07 -128.61869 0 499579 -128.61869 -128.61869 9.3023587e-11 2.4752317e-09 -3.865725e-09 1.6695641e-09 -128.61869 0 Loop time of 1.47987 on 1 procs for 1032 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.617432909 -128.61868842 -128.61868842 Force two-norm initial, final = 0.491939 1.82068e-11 Force max component initial, final = 0.478369 1.08412e-11 Final line search alpha, max atom move = 1 1.08412e-11 Iterations, force evaluations = 1032 2064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1798 | 1.1798 | 1.1798 | 0.0 | 79.72 Neigh | 0.099795 | 0.099795 | 0.099795 | 0.0 | 6.74 Comm | 0.054142 | 0.054142 | 0.054142 | 0.0 | 3.66 Output | 0.00024176 | 0.00024176 | 0.00024176 | 0.0 | 0.02 Modify | 0.0011039 | 0.0011039 | 0.0011039 | 0.0 | 0.07 Other | | 0.1448 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48391 ave 48391 max 48391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48391 Ave neighs/atom = 417.164 Neighbor list builds = 102 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 499579 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 499579 -128.65634 -128.65634 -71.584217 23.113849 -16.302854 -221.56364 -128.65634 0 499600 -128.65826 -128.65826 -32.834394 -13.622465 -25.040795 -59.839921 -128.65826 0 499700 -128.65853 -128.65853 -2.1265481 -1.4536844 -4.4223909 -0.50356903 -128.65853 0 499800 -128.65854 -128.65854 0.23050101 0.23944078 0.23576166 0.2163006 -128.65854 0 499900 -128.65854 -128.65854 0.14162418 0.23165552 0.030551438 0.16266559 -128.65854 0 500000 -128.65854 -128.65854 0.020581575 0.15504625 -0.031715273 -0.061586257 -128.65854 0 500100 -128.65854 -128.65854 0.032165836 -0.016969534 0.051997168 0.061469875 -128.65854 0 500200 -128.65854 -128.65854 0.011535605 0.008557173 0.030240417 -0.004190774 -128.65854 0 500300 -128.65854 -128.65854 -0.070684682 -0.089258471 -0.086703989 -0.036091588 -128.65854 0 500400 -128.65854 -128.65854 0.00027037623 0.0010317659 -6.1332742e-05 -0.00015930445 -128.65854 0 500500 -128.65854 -128.65854 -4.3663107e-05 -0.00027084246 0.00035110088 -0.00021124774 -128.65854 0 500600 -128.65854 -128.65854 2.2500677e-05 4.303944e-05 -6.7643954e-05 9.2106544e-05 -128.65854 0 500700 -128.65854 -128.65854 6.8710222e-09 5.2499517e-09 2.5227548e-08 -9.8644332e-09 -128.65854 0 500748 -128.65854 -128.65854 -4.5286497e-10 -3.6929154e-10 2.4061839e-09 -3.3954873e-09 -128.65854 0 Loop time of 1.7008 on 1 procs for 1169 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.656339511 -128.658536958 -128.658536958 Force two-norm initial, final = 0.63891 1.44046e-11 Force max component initial, final = 0.621347 9.52228e-12 Final line search alpha, max atom move = 1 9.52228e-12 Iterations, force evaluations = 1169 2338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3543 | 1.3543 | 1.3543 | 0.0 | 79.63 Neigh | 0.11529 | 0.11529 | 0.11529 | 0.0 | 6.78 Comm | 0.062277 | 0.062277 | 0.062277 | 0.0 | 3.66 Output | 0.00028205 | 0.00028205 | 0.00028205 | 0.0 | 0.02 Modify | 0.001318 | 0.001318 | 0.001318 | 0.0 | 0.08 Other | | 0.1673 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48423 ave 48423 max 48423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48423 Ave neighs/atom = 417.44 Neighbor list builds = 126 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 500748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 500748 -128.70519 -128.70519 -88.72876 26.158063 -21.093927 -271.25042 -128.70519 0 500800 -128.7084 -128.7084 -1.5102913 -1.7399941 -1.7798409 -1.0110388 -128.7084 0 500900 -128.70853 -128.70853 -0.11331511 -0.34140194 1.2849066 -1.28345 -128.70853 0 501000 -128.70853 -128.70853 0.10637855 0.21879535 -0.074696678 0.17503697 -128.70853 0 501100 -128.70853 -128.70853 0.090803877 0.059311518 -0.010081413 0.22318152 -128.70853 0 501200 -128.70853 -128.70853 0.014663333 0.083782968 -0.17896142 0.13916845 -128.70853 0 501300 -128.70853 -128.70853 -0.0028734744 -0.00062714399 -0.0051415815 -0.0028516978 -128.70853 0 501400 -128.70853 -128.70853 -8.3655626e-07 -1.8961543e-06 2.5663384e-07 -8.7014829e-07 -128.70853 0 501500 -128.70853 -128.70853 7.6193599e-07 9.9038352e-07 9.9759327e-07 2.9783119e-07 -128.70853 0 501544 -128.70853 -128.70853 -3.0190746e-08 -7.0784465e-08 -1.277229e-07 1.0793513e-07 -128.70853 0 Loop time of 1.1914 on 1 procs for 796 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.705185155 -128.708533034 -128.708533034 Force two-norm initial, final = 0.781793 5.1371e-10 Force max component initial, final = 0.760477 3.57976e-10 Final line search alpha, max atom move = 1 3.57976e-10 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9234 | 0.9234 | 0.9234 | 0.0 | 77.51 Neigh | 0.10815 | 0.10815 | 0.10815 | 0.0 | 9.08 Comm | 0.044588 | 0.044588 | 0.044588 | 0.0 | 3.74 Output | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 0.02 Modify | 0.00080729 | 0.00080729 | 0.00080729 | 0.0 | 0.07 Other | | 0.1143 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48453 ave 48453 max 48453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48453 Ave neighs/atom = 417.698 Neighbor list builds = 122 Dangerous builds = 91 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 501544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 501544 -128.76349 -128.76349 -102.71975 30.074505 -24.251739 -313.98203 -128.76349 0 501600 -128.76785 -128.76785 -3.0622161 -2.9087934 -13.56978 7.2919247 -128.76785 0 501700 -128.76808 -128.76808 -4.9893426 -10.011654 6.269266 -11.22564 -128.76808 0 501800 -128.76809 -128.76809 -0.33721012 -1.8240107 0.70481839 0.10756193 -128.76809 0 501900 -128.76809 -128.76809 0.086488682 -0.23625356 0.26966583 0.22605378 -128.76809 0 502000 -128.76809 -128.76809 0.00040325438 0.066257901 0.11554703 -0.18059517 -128.76809 0 502100 -128.76809 -128.76809 0.017356282 -0.12866395 0.13740231 0.043330491 -128.76809 0 502200 -128.76809 -128.76809 0.046106016 0.092478927 0.082790155 -0.036951034 -128.76809 0 502300 -128.76809 -128.76809 0.00081129138 -0.0063274495 -0.0090730895 0.017834413 -128.76809 0 502400 -128.76809 -128.76809 1.4300677e-05 0.00018675919 0.0001215752 -0.00026543236 -128.76809 0 502500 -128.76809 -128.76809 1.3185485e-06 -1.1545173e-06 -3.179095e-07 5.4280721e-06 -128.76809 0 502600 -128.76809 -128.76809 1.0914915e-09 -2.6804086e-09 3.5407692e-09 2.4141139e-09 -128.76809 0 502700 -128.76809 -128.76809 -1.3167732e-08 -1.5166777e-08 -1.969815e-08 -4.6382695e-09 -128.76809 0 502797 -128.76809 -128.76809 2.133031e-09 8.3510278e-10 2.2534425e-09 3.3105477e-09 -128.76809 0 Loop time of 1.85103 on 1 procs for 1253 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.763494441 -128.768089479 -128.768089479 Force two-norm initial, final = 0.904927 1.70886e-11 Force max component initial, final = 0.879984 9.27855e-12 Final line search alpha, max atom move = 1 9.27855e-12 Iterations, force evaluations = 1253 2506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4447 | 1.4447 | 1.4447 | 0.0 | 78.05 Neigh | 0.15664 | 0.15664 | 0.15664 | 0.0 | 8.46 Comm | 0.069441 | 0.069441 | 0.069441 | 0.0 | 3.75 Output | 0.00027847 | 0.00027847 | 0.00027847 | 0.0 | 0.02 Modify | 0.0013556 | 0.0013556 | 0.0013556 | 0.0 | 0.07 Other | | 0.1786 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48461 ave 48461 max 48461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48461 Ave neighs/atom = 417.767 Neighbor list builds = 166 Dangerous builds = 102 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 502797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 502797 -128.83002 -128.83002 -114.16746 31.267801 -26.062516 -347.70766 -128.83002 0 502800 -128.83045 -128.83045 38.423376 -102.47197 -5.6225127 223.36461 -128.83045 0 502900 -128.83574 -128.83574 -2.3511613 4.3484809 -17.232785 5.8308201 -128.83574 0 503000 -128.83579 -128.83579 0.37541045 3.0240657 -0.2433438 -1.6544906 -128.83579 0 503100 -128.83579 -128.83579 0.02907079 0.21674242 -0.26319514 0.13366509 -128.83579 0 503200 -128.83579 -128.83579 0.0020025514 0.012806644 0.00085004652 -0.0076490361 -128.83579 0 503300 -128.83579 -128.83579 0.0012842066 -0.0054136446 0.0097212208 -0.00045495634 -128.83579 0 503400 -128.83579 -128.83579 -0.0014881656 0.0015727932 -0.0058080611 -0.00022922894 -128.83579 0 503500 -128.83579 -128.83579 -3.7496781e-05 -5.7945038e-05 -1.2070395e-05 -4.247491e-05 -128.83579 0 503600 -128.83579 -128.83579 -1.4928448e-08 -1.4537431e-08 2.9707407e-09 -3.3218653e-08 -128.83579 0 503661 -128.83579 -128.83579 2.4072191e-09 2.2223739e-09 8.6903394e-10 4.1302494e-09 -128.83579 0 Loop time of 1.29794 on 1 procs for 864 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.830024191 -128.835794503 -128.835794503 Force two-norm initial, final = 1.00146 1.63431e-11 Force max component initial, final = 0.974132 1.15717e-11 Final line search alpha, max atom move = 1 1.15717e-11 Iterations, force evaluations = 864 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9907 | 0.9907 | 0.9907 | 0.0 | 76.33 Neigh | 0.1356 | 0.1356 | 0.1356 | 0.0 | 10.45 Comm | 0.048991 | 0.048991 | 0.048991 | 0.0 | 3.77 Output | 0.00023985 | 0.00023985 | 0.00023985 | 0.0 | 0.02 Modify | 0.00089169 | 0.00089169 | 0.00089169 | 0.0 | 0.07 Other | | 0.1215 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48461 ave 48461 max 48461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48461 Ave neighs/atom = 417.767 Neighbor list builds = 143 Dangerous builds = 99 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 503661 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 503661 -128.90222 -128.90222 -120.61812 30.49062 -28.859538 -363.48543 -128.90222 0 503700 -128.90815 -128.90815 -12.697438 8.2496289 -34.14073 -12.201212 -128.90815 0 503800 -128.90864 -128.90864 -2.6507959 -4.4555479 -0.27810189 -3.2187378 -128.90864 0 503900 -128.90868 -128.90868 -0.21786294 0.67063468 -0.5124912 -0.81173231 -128.90868 0 504000 -128.90868 -128.90868 -0.023819445 0.65419487 -0.71769737 -0.0079558351 -128.90868 0 504100 -128.90868 -128.90868 -0.14417994 -0.043662712 -0.20634786 -0.18252925 -128.90868 0 504200 -128.90868 -128.90868 -0.12635077 -0.03546489 -0.18091423 -0.16267319 -128.90868 0 504300 -128.90868 -128.90868 -0.013627363 -0.022781773 -0.069371809 0.051271495 -128.90868 0 504390 -128.90868 -128.90868 0.0027443503 -0.0032991844 0.0075892226 0.0039430127 -128.90868 0 Loop time of 1.13772 on 1 procs for 729 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.902224529 -128.908680952 -128.908680952 Force two-norm initial, final = 1.04696 5.42241e-05 Force max component initial, final = 1.0179 2.12449e-05 Final line search alpha, max atom move = 1 2.12449e-05 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82506 | 0.82506 | 0.82506 | 0.0 | 72.52 Neigh | 0.16447 | 0.16447 | 0.16447 | 0.0 | 14.46 Comm | 0.044835 | 0.044835 | 0.044835 | 0.0 | 3.94 Output | 0.00014925 | 0.00014925 | 0.00014925 | 0.0 | 0.01 Modify | 0.00076938 | 0.00076938 | 0.00076938 | 0.0 | 0.07 Other | | 0.1024 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48469 ave 48469 max 48469 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48469 Ave neighs/atom = 417.836 Neighbor list builds = 190 Dangerous builds = 137 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 504390 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 504390 -128.97496 -128.97496 -119.606 26.713033 -29.537757 -355.99329 -128.97496 0 504400 -128.97941 -128.97941 -154.03758 -36.734462 -36.785144 -388.59314 -128.97941 0 504500 -128.98118 -128.98118 3.1505424 -0.83033984 5.2141096 5.0678575 -128.98118 0 504600 -128.98123 -128.98123 0.79661484 2.262052 0.42800761 -0.30021509 -128.98123 0 504700 -128.98123 -128.98123 -0.026065835 -0.037814682 -0.87222231 0.83183948 -128.98123 0 504800 -128.98123 -128.98123 0.012209355 0.017464232 0.0078566701 0.011307162 -128.98123 0 504900 -128.98123 -128.98123 -0.00044162405 -0.001518631 -0.0052299379 0.0054236967 -128.98123 0 505000 -128.98123 -128.98123 -1.6078223e-06 -2.8561462e-05 2.1336349e-05 2.4016459e-06 -128.98123 0 505100 -128.98123 -128.98123 -2.525686e-07 -2.5884031e-07 -2.4549925e-07 -2.5336623e-07 -128.98123 0 505189 -128.98123 -128.98123 -2.9947689e-08 -6.8736271e-08 -4.2910414e-08 2.1803619e-08 -128.98123 0 Loop time of 1.19361 on 1 procs for 799 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.974963582 -128.981230066 -128.981230066 Force two-norm initial, final = 1.02497 2.35581e-10 Force max component initial, final = 0.996485 1.92297e-10 Final line search alpha, max atom move = 1 1.92297e-10 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90292 | 0.90292 | 0.90292 | 0.0 | 75.65 Neigh | 0.13292 | 0.13292 | 0.13292 | 0.0 | 11.14 Comm | 0.045794 | 0.045794 | 0.045794 | 0.0 | 3.84 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.01 Modify | 0.00085235 | 0.00085235 | 0.00085235 | 0.0 | 0.07 Other | | 0.111 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48509 ave 48509 max 48509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48509 Ave neighs/atom = 418.181 Neighbor list builds = 150 Dangerous builds = 110 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 505189 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 505189 -129.0399 -129.0399 -104.70972 20.756089 -25.239054 -309.6462 -129.0399 0 505200 -129.04373 -129.04373 -47.6621 -28.909126 -26.249613 -87.827561 -129.04373 0 505300 -129.04464 -129.04464 -0.34023584 -0.66049862 -0.15457619 -0.20563272 -129.04464 0 505400 -129.04466 -129.04466 0.021685923 0.017717275 0.039770148 0.0075703471 -129.04466 0 505500 -129.04466 -129.04466 -0.036155924 -0.052955446 -0.053742262 -0.0017700633 -129.04466 0 505600 -129.04466 -129.04466 -0.019887655 -0.10955076 -0.013201585 0.063089383 -129.04466 0 505700 -129.04466 -129.04466 -0.0033142175 -0.0039278512 -0.0088507661 0.0028359648 -129.04466 0 505800 -129.04466 -129.04466 0.00051113704 0.00098725713 0.00067053226 -0.00012437826 -129.04466 0 505900 -129.04466 -129.04466 5.1951783e-05 4.1537173e-05 4.0556261e-05 7.3761916e-05 -129.04466 0 505957 -129.04466 -129.04466 -6.7424076e-07 -1.2231292e-06 -2.3487765e-07 -5.6471543e-07 -129.04466 0 Loop time of 1.14495 on 1 procs for 768 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.039904316 -129.044658872 -129.044658872 Force two-norm initial, final = 0.890972 4.55607e-09 Force max component initial, final = 0.866389 3.42063e-09 Final line search alpha, max atom move = 1 3.42063e-09 Iterations, force evaluations = 768 1536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89609 | 0.89609 | 0.89609 | 0.0 | 78.26 Neigh | 0.094067 | 0.094067 | 0.094067 | 0.0 | 8.22 Comm | 0.042657 | 0.042657 | 0.042657 | 0.0 | 3.73 Output | 0.0001862 | 0.0001862 | 0.0001862 | 0.0 | 0.02 Modify | 0.00085115 | 0.00085115 | 0.00085115 | 0.0 | 0.07 Other | | 0.1111 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48611 ave 48611 max 48611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48611 Ave neighs/atom = 419.06 Neighbor list builds = 97 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 505957 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 505957 -129.08562 -129.08562 -72.436773 11.662401 -16.682766 -212.28995 -129.08562 0 506000 -129.0877 -129.0877 6.3457126 -2.7944043 9.00026 12.831282 -129.0877 0 506100 -129.08782 -129.08782 -0.14978828 -0.16675093 -0.16521688 -0.11739704 -129.08782 0 506200 -129.08782 -129.08782 0.039787359 0.14360224 -0.13182862 0.10758845 -129.08782 0 506300 -129.08782 -129.08782 0.12351345 0.3330102 -0.022763619 0.060293763 -129.08782 0 506400 -129.08782 -129.08782 -0.0027730826 -0.0061044003 0.0028154429 -0.0050302904 -129.08782 0 506500 -129.08782 -129.08782 -0.00013052169 5.1858605e-06 -0.00011897199 -0.00027777894 -129.08782 0 506600 -129.08782 -129.08782 -2.928686e-05 -1.3614469e-05 -4.2667512e-05 -3.1578599e-05 -129.08782 0 506608 -129.08782 -129.08782 -7.0947715e-07 2.442867e-06 -1.7000636e-06 -2.8712348e-06 -129.08782 0 Loop time of 0.962721 on 1 procs for 651 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.085617868 -129.087823342 -129.087823342 Force two-norm initial, final = 0.610375 1.3489e-08 Force max component initial, final = 0.593778 8.03135e-09 Final line search alpha, max atom move = 1 8.03135e-09 Iterations, force evaluations = 651 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73761 | 0.73761 | 0.73761 | 0.0 | 76.62 Neigh | 0.097815 | 0.097815 | 0.097815 | 0.0 | 10.16 Comm | 0.036518 | 0.036518 | 0.036518 | 0.0 | 3.79 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.02 Modify | 0.00070977 | 0.00070977 | 0.00070977 | 0.0 | 0.07 Other | | 0.08991 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48551 ave 48551 max 48551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48551 Ave neighs/atom = 418.543 Neighbor list builds = 104 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 506608 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 506608 -129.10055 -129.10055 -22.54264 0.9291835 -3.0958736 -65.46123 -129.10055 0 506700 -129.10075 -129.10075 -0.66229612 0.099080821 -3.4093572 1.3233881 -129.10075 0 506800 -129.10075 -129.10075 -0.050702752 -0.31569218 -0.048354944 0.21193887 -129.10075 0 506900 -129.10075 -129.10075 0.19106352 0.34359436 -0.12004766 0.34964386 -129.10075 0 507000 -129.10075 -129.10075 0.041824862 0.07075191 0.28661455 -0.23189187 -129.10075 0 507100 -129.10075 -129.10075 0.00041283928 0.0035165552 0.0016471479 -0.0039251853 -129.10075 0 507200 -129.10075 -129.10075 0.00015249098 0.00021982011 0.00020323432 3.4418517e-05 -129.10075 0 507238 -129.10075 -129.10075 2.2131208e-06 2.0199467e-06 2.3745563e-06 2.2448593e-06 -129.10075 0 Loop time of 0.895773 on 1 procs for 630 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.100550352 -129.100753675 -129.100753675 Force two-norm initial, final = 0.18765 2.06507e-08 Force max component initial, final = 0.183054 6.63975e-09 Final line search alpha, max atom move = 1 6.63975e-09 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72651 | 0.72651 | 0.72651 | 0.0 | 81.10 Neigh | 0.045896 | 0.045896 | 0.045896 | 0.0 | 5.12 Comm | 0.03246 | 0.03246 | 0.03246 | 0.0 | 3.62 Output | 0.00015545 | 0.00015545 | 0.00015545 | 0.0 | 0.02 Modify | 0.00072169 | 0.00072169 | 0.00072169 | 0.0 | 0.08 Other | | 0.09003 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48585 ave 48585 max 48585 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48585 Ave neighs/atom = 418.836 Neighbor list builds = 52 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 507238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 507238 -129.07974 -129.07974 37.275298 -9.4561852 13.543913 107.73817 -129.07974 0 507300 -129.08024 -129.08024 0.3208527 0.70883145 -0.85782292 1.1115496 -129.08024 0 507400 -129.08026 -129.08026 -0.37445509 0.56284992 -1.2278167 -0.45839845 -129.08026 0 507500 -129.08026 -129.08026 -0.043080808 -0.047292687 -0.024773222 -0.057176516 -129.08026 0 507600 -129.08026 -129.08026 -0.0025066078 -0.0018232241 -0.00094558798 -0.0047510113 -129.08026 0 507700 -129.08026 -129.08026 -8.7388206e-07 -8.9973056e-07 -8.1996514e-07 -9.0195049e-07 -129.08026 0 507800 -129.08026 -129.08026 -3.9571296e-09 -9.5828556e-09 -7.5783297e-09 5.2897966e-09 -129.08026 0 507864 -129.08026 -129.08026 1.4757417e-09 2.1868933e-09 3.2638977e-10 1.9139421e-09 -129.08026 0 Loop time of 0.918357 on 1 procs for 626 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.079736269 -129.080256745 -129.080256745 Force two-norm initial, final = 0.311818 8.53503e-12 Force max component initial, final = 0.301255 6.11597e-12 Final line search alpha, max atom move = 1 6.11597e-12 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73236 | 0.73236 | 0.73236 | 0.0 | 79.75 Neigh | 0.060555 | 0.060555 | 0.060555 | 0.0 | 6.59 Comm | 0.033557 | 0.033557 | 0.033557 | 0.0 | 3.65 Output | 0.00015259 | 0.00015259 | 0.00015259 | 0.0 | 0.02 Modify | 0.00067282 | 0.00067282 | 0.00067282 | 0.0 | 0.07 Other | | 0.09105 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48585 ave 48585 max 48585 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48585 Ave neighs/atom = 418.836 Neighbor list builds = 63 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 507864 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 507864 -129.02892 -129.02892 88.291817 -24.66569 27.574836 261.96631 -129.02892 0 507900 -129.0317 -129.0317 -1.1273551 3.7908652 -10.233837 3.0609062 -129.0317 0 508000 -129.03188 -129.03188 -0.25792827 -0.063509722 -0.36452429 -0.34575081 -129.03188 0 508100 -129.03188 -129.03188 -0.069086535 -0.013661918 -0.036840482 -0.15675721 -129.03188 0 508200 -129.03189 -129.03189 -0.031598855 -0.027470689 -0.028806485 -0.03851939 -129.03189 0 508300 -129.03189 -129.03189 -0.0013500641 -0.00050057828 -0.0041888705 0.00063925643 -129.03189 0 508400 -129.03189 -129.03189 0.0012391404 0.0031614286 0.00075650973 -0.00020051726 -129.03189 0 508500 -129.03189 -129.03189 0.00016581546 0.00013824155 0.00019248587 0.00016671896 -129.03189 0 508600 -129.03189 -129.03189 5.2214008e-07 4.070111e-07 5.2337421e-07 6.3603494e-07 -129.03189 0 508700 -129.03189 -129.03189 -4.3005725e-09 2.0507239e-09 -2.5288445e-09 -1.2423597e-08 -129.03189 0 508800 -129.03189 -129.03189 -6.965941e-11 -8.0842195e-11 5.644885e-11 -1.8458489e-10 -129.03189 0 508818 -129.03189 -129.03189 -3.1405144e-09 -7.2766871e-09 1.8589298e-10 -2.330749e-09 -129.03189 0 Loop time of 1.34133 on 1 procs for 954 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.028922787 -129.031885096 -129.031885096 Force two-norm initial, final = 0.757265 2.25575e-11 Force max component initial, final = 0.732584 2.0357e-11 Final line search alpha, max atom move = 1 2.0357e-11 Iterations, force evaluations = 954 1908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0762 | 1.0762 | 1.0762 | 0.0 | 80.23 Neigh | 0.083773 | 0.083773 | 0.083773 | 0.0 | 6.25 Comm | 0.048822 | 0.048822 | 0.048822 | 0.0 | 3.64 Output | 0.00023293 | 0.00023293 | 0.00023293 | 0.0 | 0.02 Modify | 0.0010931 | 0.0010931 | 0.0010931 | 0.0 | 0.08 Other | | 0.1312 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48507 ave 48507 max 48507 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48507 Ave neighs/atom = 418.164 Neighbor list builds = 98 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 508818 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 508818 -128.96092 -128.96092 126.27417 -31.033372 36.301298 373.55459 -128.96092 0 508900 -128.9665 -128.9665 0.032193399 -0.13053044 2.8008311 -2.5737205 -128.9665 0 509000 -128.96654 -128.96654 -0.17012148 -0.19971104 -0.6259007 0.3152473 -128.96654 0 509100 -128.96655 -128.96655 0.0013236558 0.028252651 0.0055634298 -0.029845113 -128.96655 0 509200 -128.96655 -128.96655 -0.044070004 -0.061139606 -0.028172054 -0.042898353 -128.96655 0 509300 -128.96655 -128.96655 -0.0018159236 -0.0040647817 -0.0022395313 0.0008565422 -128.96655 0 509400 -128.96655 -128.96655 -0.0012021999 -0.00091667977 -0.0010021239 -0.001687796 -128.96655 0 509480 -128.96655 -128.96655 -0.00018708035 -5.5198802e-05 6.4601402e-05 -0.00057064366 -128.96655 0 Loop time of 0.959915 on 1 procs for 662 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.960924153 -128.966545564 -128.966545564 Force two-norm initial, final = 1.07721 3.77057e-06 Force max component initial, final = 1.04491 1.59609e-06 Final line search alpha, max atom move = 1 1.59609e-06 Iterations, force evaluations = 662 1324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74847 | 0.74847 | 0.74847 | 0.0 | 77.97 Neigh | 0.082307 | 0.082307 | 0.082307 | 0.0 | 8.57 Comm | 0.035781 | 0.035781 | 0.035781 | 0.0 | 3.73 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.01 Modify | 0.00067711 | 0.00067711 | 0.00067711 | 0.0 | 0.07 Other | | 0.09256 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48475 ave 48475 max 48475 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48475 Ave neighs/atom = 417.888 Neighbor list builds = 96 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 509480 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 509480 -128.8879 -128.8879 141.58467 -35.344132 40.488798 419.60934 -128.8879 0 509500 -128.89392 -128.89392 -40.645167 -96.793827 -33.766782 8.6251077 -128.89392 0 509600 -128.89476 -128.89476 12.374025 12.644173 17.329495 7.1484072 -128.89476 0 509700 -128.89483 -128.89483 0.85921547 -2.4745504 3.0225391 2.0296577 -128.89483 0 509800 -128.89483 -128.89483 0.03256861 0.10526362 0.054286763 -0.061844556 -128.89483 0 509900 -128.89483 -128.89483 0.003262836 0.0035633869 0.0030523913 0.0031727298 -128.89483 0 510000 -128.89483 -128.89483 2.3647255e-06 8.0368896e-07 1.3118487e-06 4.978639e-06 -128.89483 0 510060 -128.89483 -128.89483 -2.3288538e-07 -1.8324571e-06 -2.3456023e-06 3.4794033e-06 -128.89483 0 Loop time of 0.856945 on 1 procs for 580 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.887898194 -128.894828434 -128.894828434 Force two-norm initial, final = 1.21018 1.63836e-08 Force max component initial, final = 1.17416 9.73554e-09 Final line search alpha, max atom move = 1 9.73554e-09 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63362 | 0.63362 | 0.63362 | 0.0 | 73.94 Neigh | 0.11362 | 0.11362 | 0.11362 | 0.0 | 13.26 Comm | 0.032848 | 0.032848 | 0.032848 | 0.0 | 3.83 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.01 Modify | 0.00056958 | 0.00056958 | 0.00056958 | 0.0 | 0.07 Other | | 0.07617 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48417 ave 48417 max 48417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48417 Ave neighs/atom = 417.388 Neighbor list builds = 127 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 510060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 510060 -128.85397 -128.85397 73.278036 16.598907 -16.736074 219.97128 -128.85397 0 510100 -128.85581 -128.85581 -17.460423 -7.7122506 -34.672021 -9.9969986 -128.85581 0 510200 -128.85596 -128.85596 0.14423436 0.44473161 -0.76563159 0.75360306 -128.85596 0 510300 -128.85596 -128.85596 0.13532697 0.18385571 0.056217063 0.16590814 -128.85596 0 510400 -128.85596 -128.85596 -0.010082881 -0.043854957 0.081748359 -0.068142046 -128.85596 0 510500 -128.85596 -128.85596 -0.010903076 0.0039612368 0.076423298 -0.11309376 -128.85596 0 510600 -128.85596 -128.85596 -0.030925182 -0.098440508 -0.01600923 0.021674192 -128.85596 0 510700 -128.85596 -128.85596 0.0079683045 0.12540786 -0.095297962 -0.0062049865 -128.85596 0 510800 -128.85596 -128.85596 0.0039452091 -0.0052941545 0.00075037647 0.016379405 -128.85596 0 510900 -128.85596 -128.85596 1.2160779e-06 -3.8958684e-06 2.2460158e-05 -1.4916056e-05 -128.85596 0 511000 -128.85596 -128.85596 1.2401036e-08 1.6241872e-08 -1.2555314e-08 3.3516549e-08 -128.85596 0 511066 -128.85596 -128.85596 7.6222926e-10 1.6477604e-09 -1.0307795e-09 1.6697068e-09 -128.85596 0 Loop time of 1.4416 on 1 procs for 1006 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.853970858 -128.855961082 -128.855961082 Force two-norm initial, final = 0.633034 8.35418e-12 Force max component initial, final = 0.615786 4.67404e-12 Final line search alpha, max atom move = 1 4.67404e-12 Iterations, force evaluations = 1006 2012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1495 | 1.1495 | 1.1495 | 0.0 | 79.74 Neigh | 0.097535 | 0.097535 | 0.097535 | 0.0 | 6.77 Comm | 0.052309 | 0.052309 | 0.052309 | 0.0 | 3.63 Output | 0.00023508 | 0.00023508 | 0.00023508 | 0.0 | 0.02 Modify | 0.0010633 | 0.0010633 | 0.0010633 | 0.0 | 0.07 Other | | 0.1409 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48417 ave 48417 max 48417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48417 Ave neighs/atom = 417.388 Neighbor list builds = 108 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 511066 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 511066 -128.77683 -128.77683 142.96022 -36.864216 32.140423 433.60446 -128.77683 0 511100 -128.78345 -128.78345 1.1598037 -6.7140189 1.5405932 8.6528368 -128.78345 0 511200 -128.78405 -128.78405 -0.4222477 -0.25635356 -0.49396238 -0.51642716 -128.78405 0 511300 -128.78406 -128.78406 0.25239133 0.55696596 -0.046236608 0.24644464 -128.78406 0 511400 -128.78406 -128.78406 -0.0019787758 -0.0039359044 0.0055727438 -0.0075731666 -128.78406 0 511500 -128.78406 -128.78406 -0.00019345146 -0.00033798594 -0.0001461712 -9.6197233e-05 -128.78406 0 511600 -128.78406 -128.78406 -3.9546426e-07 -4.5613916e-07 -4.5015119e-07 -2.8010243e-07 -128.78406 0 511670 -128.78406 -128.78406 -4.5079427e-08 4.749851e-10 -9.7108215e-08 -3.8605051e-08 -128.78406 0 Loop time of 0.923684 on 1 procs for 604 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.776826943 -128.784058926 -128.784058926 Force two-norm initial, final = 1.24841 3.29791e-10 Force max component initial, final = 1.21411 2.72012e-10 Final line search alpha, max atom move = 1 2.72012e-10 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69512 | 0.69512 | 0.69512 | 0.0 | 75.26 Neigh | 0.10618 | 0.10618 | 0.10618 | 0.0 | 11.50 Comm | 0.035404 | 0.035404 | 0.035404 | 0.0 | 3.83 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.02 Modify | 0.0006516 | 0.0006516 | 0.0006516 | 0.0 | 0.07 Other | | 0.08617 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48393 ave 48393 max 48393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48393 Ave neighs/atom = 417.181 Neighbor list builds = 110 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 511670 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 511670 -128.71367 -128.71367 129.14836 -35.481859 28.105839 394.82109 -128.71367 0 511700 -128.71916 -128.71916 6.5636264 5.3852299 5.3946332 8.9110161 -128.71916 0 511800 -128.71962 -128.71962 -3.9672995 -5.737862 -8.2456625 2.081626 -128.71962 0 511900 -128.71963 -128.71963 0.29553751 0.26683924 0.30939488 0.31037842 -128.71963 0 512000 -128.71963 -128.71963 -0.033651171 -0.053592913 0.057224355 -0.10458496 -128.71963 0 512100 -128.71963 -128.71963 -0.061933798 -0.052500465 -0.10218839 -0.031112537 -128.71963 0 512200 -128.71963 -128.71963 0.006354693 0.0063742736 0.0033189575 0.0093708479 -128.71963 0 512300 -128.71963 -128.71963 -0.0083371263 -0.010356136 -0.0036581589 -0.010997084 -128.71963 0 512400 -128.71963 -128.71963 3.5587437e-06 3.1509461e-06 2.1780281e-06 5.3472569e-06 -128.71963 0 512500 -128.71963 -128.71963 -2.7959705e-07 -3.211773e-07 -2.7009039e-07 -2.4752345e-07 -128.71963 0 512600 -128.71963 -128.71963 8.5997432e-09 9.7329479e-09 1.3926292e-08 2.1399898e-09 -128.71963 0 512670 -128.71963 -128.71963 5.6590151e-09 3.0665309e-09 6.500462e-09 7.4100526e-09 -128.71963 0 Loop time of 1.43568 on 1 procs for 1000 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.713673181 -128.719628994 -128.719628994 Force two-norm initial, final = 1.13689 3.10674e-11 Force max component initial, final = 1.10601 2.07571e-11 Final line search alpha, max atom move = 1 2.07571e-11 Iterations, force evaluations = 1000 1999 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1411 | 1.1411 | 1.1411 | 0.0 | 79.48 Neigh | 0.099103 | 0.099103 | 0.099103 | 0.0 | 6.90 Comm | 0.05434 | 0.05434 | 0.05434 | 0.0 | 3.78 Output | 0.00023222 | 0.00023222 | 0.00023222 | 0.0 | 0.02 Modify | 0.0010762 | 0.0010762 | 0.0010762 | 0.0 | 0.07 Other | | 0.1398 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48375 ave 48375 max 48375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48375 Ave neighs/atom = 417.026 Neighbor list builds = 106 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 512670 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 512670 -128.66 -128.66 111.46383 -31.709021 24.347971 341.75255 -128.66 0 512700 -128.66411 -128.66411 -28.762289 -20.096782 -33.720128 -32.469958 -128.66411 0 512800 -128.66446 -128.66446 0.18246049 0.096888942 -0.16766298 0.61815549 -128.66446 0 512900 -128.66446 -128.66446 -0.91230952 -0.8913159 1.4678625 -3.3134752 -128.66446 0 513000 -128.66447 -128.66447 -0.0052539411 -0.013101675 -0.011964319 0.0093041705 -128.66447 0 513100 -128.66447 -128.66447 0.0078647422 0.0077874549 0.011910034 0.0038967376 -128.66447 0 513200 -128.66447 -128.66447 8.4448034e-06 9.3213512e-06 9.5932061e-06 6.4198529e-06 -128.66447 0 513225 -128.66447 -128.66447 -6.2773279e-07 -3.4001274e-06 -3.9282596e-06 5.4451887e-06 -128.66447 0 Loop time of 0.836985 on 1 procs for 555 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.659997689 -128.664465307 -128.664465307 Force two-norm initial, final = 0.984253 2.32254e-08 Force max component initial, final = 0.957743 1.52596e-08 Final line search alpha, max atom move = 1 1.52596e-08 Iterations, force evaluations = 555 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62296 | 0.62296 | 0.62296 | 0.0 | 74.43 Neigh | 0.10471 | 0.10471 | 0.10471 | 0.0 | 12.51 Comm | 0.032235 | 0.032235 | 0.032235 | 0.0 | 3.85 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.02 Modify | 0.00062776 | 0.00062776 | 0.00062776 | 0.0 | 0.08 Other | | 0.07629 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48343 ave 48343 max 48343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48343 Ave neighs/atom = 416.75 Neighbor list builds = 119 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 513225 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 513225 -128.61626 -128.61626 91.957542 -28.658363 20.073244 284.45774 -128.61626 0 513300 -128.61921 -128.61921 -3.0348497 -27.152106 19.071433 -1.0238763 -128.61921 0 513400 -128.61932 -128.61932 -0.30921321 -0.41783919 -0.19989277 -0.30990766 -128.61932 0 513500 -128.61932 -128.61932 0.50277026 0.35701939 0.24559169 0.90569972 -128.61932 0 513600 -128.61932 -128.61932 0.064229875 0.057681567 0.069340609 0.06566745 -128.61932 0 513700 -128.61932 -128.61932 -0.00078798301 -0.0009074099 0.0083570649 -0.009813604 -128.61932 0 513800 -128.61932 -128.61932 0.00037224473 0.0053830703 -0.0023360592 -0.0019302769 -128.61932 0 513900 -128.61932 -128.61932 -1.0206539e-05 3.8742904e-05 -9.8967676e-05 2.9605154e-05 -128.61932 0 513996 -128.61932 -128.61932 -3.7557294e-08 1.3511389e-06 -4.3506522e-07 -1.0287456e-06 -128.61932 0 Loop time of 1.16377 on 1 procs for 771 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.616255223 -128.619319156 -128.619319156 Force two-norm initial, final = 0.819432 1.51897e-08 Force max component initial, final = 0.79747 4.02694e-09 Final line search alpha, max atom move = 1 4.02694e-09 Iterations, force evaluations = 771 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89435 | 0.89435 | 0.89435 | 0.0 | 76.85 Neigh | 0.11291 | 0.11291 | 0.11291 | 0.0 | 9.70 Comm | 0.044179 | 0.044179 | 0.044179 | 0.0 | 3.80 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.02 Modify | 0.00084591 | 0.00084591 | 0.00084591 | 0.0 | 0.07 Other | | 0.1113 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48367 ave 48367 max 48367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48367 Ave neighs/atom = 416.957 Neighbor list builds = 122 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 513996 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 513996 -128.58251 -128.58251 69.73405 -22.936093 14.643629 217.49461 -128.58251 0 514000 -128.58276 -128.58276 -107.68623 -176.68886 -185.95022 39.580382 -128.58276 0 514100 -128.58434 -128.58434 -0.89783378 -1.1922896 -0.49923815 -1.0019736 -128.58434 0 514200 -128.58435 -128.58435 -0.013945659 -0.1280252 -0.05943962 0.14562784 -128.58435 0 514300 -128.58435 -128.58435 0.075202449 0.091155688 0.053548303 0.080903355 -128.58435 0 514400 -128.58435 -128.58435 0.00023931408 -0.00053157722 0.0011924409 5.7078517e-05 -128.58435 0 514500 -128.58435 -128.58435 -3.3937708e-06 -2.202869e-05 1.762398e-05 -5.7766022e-06 -128.58435 0 514538 -128.58435 -128.58435 -4.6641032e-07 1.6725279e-06 2.8480911e-06 -5.9198499e-06 -128.58435 0 Loop time of 0.811009 on 1 procs for 542 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.582508438 -128.584354958 -128.584354958 Force two-norm initial, final = 0.626996 2.39892e-08 Force max component initial, final = 0.609931 1.66013e-08 Final line search alpha, max atom move = 1 1.66013e-08 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60883 | 0.60883 | 0.60883 | 0.0 | 75.07 Neigh | 0.096104 | 0.096104 | 0.096104 | 0.0 | 11.85 Comm | 0.031023 | 0.031023 | 0.031023 | 0.0 | 3.83 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.02 Modify | 0.00054717 | 0.00054717 | 0.00054717 | 0.0 | 0.07 Other | | 0.07437 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48303 ave 48303 max 48303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48303 Ave neighs/atom = 416.405 Neighbor list builds = 103 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 514538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 514538 -128.55853 -128.55853 48.166634 -19.437622 10.23905 153.69847 -128.55853 0 514600 -128.55943 -128.55943 1.0049177 0.49607029 1.1519592 1.3667235 -128.55943 0 514700 -128.55947 -128.55947 -0.36928585 -0.17202513 -0.033655694 -0.90217672 -128.55947 0 514800 -128.55947 -128.55947 0.049135506 -0.37598463 0.55473327 -0.03134212 -128.55947 0 514900 -128.55947 -128.55947 0.0034352264 -0.0071854875 0.00024256172 0.017248605 -128.55947 0 515000 -128.55947 -128.55947 -0.062195123 -0.058822618 -0.064541006 -0.063221746 -128.55947 0 515081 -128.55947 -128.55947 0.00065083215 0.0016500715 0.0017687706 -0.0014663457 -128.55947 0 Loop time of 0.796965 on 1 procs for 543 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.558533752 -128.559471188 -128.559471188 Force two-norm initial, final = 0.444129 8.06605e-06 Force max component initial, final = 0.43113 4.96224e-06 Final line search alpha, max atom move = 1 4.96224e-06 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60848 | 0.60848 | 0.60848 | 0.0 | 76.35 Neigh | 0.083112 | 0.083112 | 0.083112 | 0.0 | 10.43 Comm | 0.030333 | 0.030333 | 0.030333 | 0.0 | 3.81 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.02 Modify | 0.00054026 | 0.00054026 | 0.00054026 | 0.0 | 0.07 Other | | 0.07437 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48279 ave 48279 max 48279 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48279 Ave neighs/atom = 416.198 Neighbor list builds = 94 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 515081 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 515081 -128.54422 -128.54422 31.178517 -7.6707098 7.0577109 94.148551 -128.54422 0 515100 -128.54452 -128.54452 -2.851129 -1.6967365 -3.3294366 -3.527214 -128.54452 0 515200 -128.54457 -128.54457 -0.41712793 -1.4644269 0.42628742 -0.2132443 -128.54457 0 515300 -128.54457 -128.54457 0.18464999 -0.26393061 0.37521794 0.44266265 -128.54457 0 515400 -128.54457 -128.54457 0.14089091 0.30700798 0.43776934 -0.32210458 -128.54457 0 515500 -128.54457 -128.54457 -0.041658795 0.043921686 -0.024097727 -0.14480034 -128.54457 0 515600 -128.54457 -128.54457 0.009353605 0.022933277 0.072100085 -0.066972548 -128.54457 0 515700 -128.54457 -128.54457 0.049939188 0.068321502 -0.02636777 0.10786383 -128.54457 0 515800 -128.54457 -128.54457 -0.0064518743 -0.0073384536 -0.0050817743 -0.0069353951 -128.54457 0 515900 -128.54457 -128.54457 4.3735217e-06 -7.6005476e-06 6.8968453e-07 2.0031428e-05 -128.54457 0 515926 -128.54457 -128.54457 1.8500693e-06 1.5531436e-06 2.0527858e-06 1.9442784e-06 -128.54457 0 Loop time of 1.17028 on 1 procs for 845 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.544223426 -128.544570085 -128.544570085 Force two-norm initial, final = 0.270786 1.58492e-08 Force max component initial, final = 0.264136 5.75973e-09 Final line search alpha, max atom move = 1 5.75973e-09 Iterations, force evaluations = 845 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96752 | 0.96752 | 0.96752 | 0.0 | 82.67 Neigh | 0.041584 | 0.041584 | 0.041584 | 0.0 | 3.55 Comm | 0.041715 | 0.041715 | 0.041715 | 0.0 | 3.56 Output | 0.00019979 | 0.00019979 | 0.00019979 | 0.0 | 0.02 Modify | 0.00089264 | 0.00089264 | 0.00089264 | 0.0 | 0.08 Other | | 0.1184 | | | 10.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48311 ave 48311 max 48311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48311 Ave neighs/atom = 416.474 Neighbor list builds = 46 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 515926 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 515926 -128.53945 -128.53945 10.293791 -2.5034724 2.1663045 31.218541 -128.53945 0 516000 -128.53949 -128.53949 -0.047603464 -0.32350859 0.3198301 -0.1391319 -128.53949 0 516100 -128.53949 -128.53949 0.082225712 0.098431765 0.085433587 0.062811783 -128.53949 0 516200 -128.53949 -128.53949 0.028341902 0.029658967 0.025760687 0.029606051 -128.53949 0 516300 -128.53949 -128.53949 -0.051849657 -0.062110944 -0.045016741 -0.048421287 -128.53949 0 516400 -128.53949 -128.53949 -2.1190258e-08 -2.7404338e-06 -3.5966427e-06 6.2735057e-06 -128.53949 0 516500 -128.53949 -128.53949 -1.1946e-09 -4.3899896e-08 1.4270509e-07 -1.02389e-07 -128.53949 0 516562 -128.53949 -128.53949 7.6766144e-10 1.4920228e-09 7.3411504e-10 7.6846467e-11 -128.53949 0 Loop time of 0.880021 on 1 procs for 636 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.539445779 -128.539485686 -128.539485686 Force two-norm initial, final = 0.0898187 6.69897e-12 Force max component initial, final = 0.0875941 4.18654e-12 Final line search alpha, max atom move = 1 4.18654e-12 Iterations, force evaluations = 636 1272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73512 | 0.73512 | 0.73512 | 0.0 | 83.53 Neigh | 0.022786 | 0.022786 | 0.022786 | 0.0 | 2.59 Comm | 0.031071 | 0.031071 | 0.031071 | 0.0 | 3.53 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.01 Modify | 0.00067186 | 0.00067186 | 0.00067186 | 0.0 | 0.08 Other | | 0.09025 | | | 10.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48263 ave 48263 max 48263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48263 Ave neighs/atom = 416.06 Neighbor list builds = 22 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 516562 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 516562 -128.5442 -128.5442 -8.9760751 3.3593872 -1.4595668 -28.828046 -128.5442 0 516600 -128.54423 -128.54423 -0.067201252 2.4479723 0.44069542 -3.0902715 -128.54423 0 516700 -128.54423 -128.54423 -0.16264484 -0.72996431 -0.061203346 0.30323313 -128.54423 0 516800 -128.54423 -128.54423 -0.080403748 -0.21492416 -0.16296393 0.13667685 -128.54423 0 516900 -128.54423 -128.54423 0.011548089 -0.15501385 0.11854876 0.071109362 -128.54423 0 517000 -128.54423 -128.54423 0.0007865898 0.0029855872 -0.012893318 0.0122675 -128.54423 0 517068 -128.54423 -128.54423 0.0017115811 0.010104198 -0.0080110471 0.0030415926 -128.54423 0 Loop time of 0.687924 on 1 procs for 506 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.544200716 -128.544233737 -128.544233737 Force two-norm initial, final = 0.0830393 4.11683e-05 Force max component initial, final = 0.0808899 2.83508e-05 Final line search alpha, max atom move = 1 2.83508e-05 Iterations, force evaluations = 506 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57211 | 0.57211 | 0.57211 | 0.0 | 83.17 Neigh | 0.021507 | 0.021507 | 0.021507 | 0.0 | 3.13 Comm | 0.024323 | 0.024323 | 0.024323 | 0.0 | 3.54 Output | 0.00014377 | 0.00014377 | 0.00014377 | 0.0 | 0.02 Modify | 0.00061917 | 0.00061917 | 0.00061917 | 0.0 | 0.09 Other | | 0.06922 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48311 ave 48311 max 48311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48311 Ave neighs/atom = 416.474 Neighbor list builds = 22 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 517068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 517068 -128.55849 -128.55849 -27.37355 9.3837576 -5.7321624 -85.772245 -128.55849 0 517100 -128.55878 -128.55878 0.46721008 8.3537656 -1.6133 -5.3388353 -128.55878 0 517200 -128.5588 -128.5588 -0.20555815 -0.26898714 -0.68336013 0.33567282 -128.5588 0 517300 -128.55881 -128.55881 0.072938382 0.020564582 0.1135017 0.08474886 -128.55881 0 517400 -128.55881 -128.55881 -0.013145169 0.0035717056 -0.049695896 0.0066886837 -128.55881 0 517500 -128.55881 -128.55881 -0.0035640424 -0.0024084829 -0.0046466073 -0.003637037 -128.55881 0 517600 -128.55881 -128.55881 -1.6281239e-06 1.0933833e-05 -1.9970999e-05 4.1527945e-06 -128.55881 0 517700 -128.55881 -128.55881 -2.0249607e-09 -2.6722748e-09 -2.2713018e-09 -1.1313055e-09 -128.55881 0 517759 -128.55881 -128.55881 -1.783637e-09 -3.3929902e-09 -4.7977411e-09 2.8398201e-09 -128.55881 0 Loop time of 0.926827 on 1 procs for 691 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.558494 -128.558805059 -128.558805059 Force two-norm initial, final = 0.247348 1.88321e-11 Force max component initial, final = 0.240664 1.34605e-11 Final line search alpha, max atom move = 1 1.34605e-11 Iterations, force evaluations = 691 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75161 | 0.75161 | 0.75161 | 0.0 | 81.09 Neigh | 0.052341 | 0.052341 | 0.052341 | 0.0 | 5.65 Comm | 0.033136 | 0.033136 | 0.033136 | 0.0 | 3.58 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.02 Modify | 0.00067639 | 0.00067639 | 0.00067639 | 0.0 | 0.07 Other | | 0.08892 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48335 ave 48335 max 48335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48335 Ave neighs/atom = 416.681 Neighbor list builds = 56 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 517759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 517759 -128.58241 -128.58241 -44.953062 16.261668 -9.4843966 -141.63646 -128.58241 0 517800 -128.5832 -128.5832 2.2437683 7.9559091 -0.64606275 -0.57854148 -128.5832 0 517900 -128.58327 -128.58327 0.43757608 0.22113613 1.4936007 -0.4020086 -128.58327 0 518000 -128.58327 -128.58327 -0.01746426 -0.057150139 0.045292012 -0.040534652 -128.58327 0 518100 -128.58327 -128.58327 0.0011479522 -0.012609973 -0.006434615 0.022488444 -128.58327 0 518200 -128.58327 -128.58327 0.015540496 0.0050718915 0.026892757 0.01465684 -128.58327 0 518300 -128.58327 -128.58327 0.0031093339 0.0034228285 -0.0064508704 0.012356044 -128.58327 0 518317 -128.58327 -128.58327 -0.0012567641 -0.0018845677 -0.0018017084 -8.4016119e-05 -128.58327 0 Loop time of 0.830768 on 1 procs for 558 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.582407806 -128.583273515 -128.583273515 Force two-norm initial, final = 0.408695 1.35071e-05 Force max component initial, final = 0.397369 5.28625e-06 Final line search alpha, max atom move = 1 5.28625e-06 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63751 | 0.63751 | 0.63751 | 0.0 | 76.74 Neigh | 0.083382 | 0.083382 | 0.083382 | 0.0 | 10.04 Comm | 0.031212 | 0.031212 | 0.031212 | 0.0 | 3.76 Output | 0.00013232 | 0.00013232 | 0.00013232 | 0.0 | 0.02 Modify | 0.00058079 | 0.00058079 | 0.00058079 | 0.0 | 0.07 Other | | 0.07795 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48335 ave 48335 max 48335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48335 Ave neighs/atom = 416.681 Neighbor list builds = 86 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 518317 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 518317 -128.61611 -128.61611 -63.951751 19.685733 -14.196835 -197.34415 -128.61611 0 518400 -128.61777 -128.61777 -2.2221464 -3.3029466 -3.8640708 0.50057827 -128.61777 0 518500 -128.6178 -128.6178 -0.4925164 -0.3645645 -0.034510894 -1.0784738 -128.6178 0 518600 -128.61781 -128.61781 0.25384067 -0.18247752 -0.11738743 1.061387 -128.61781 0 518700 -128.61781 -128.61781 -0.28334942 -0.073382778 -0.52871333 -0.24795215 -128.61781 0 518800 -128.61781 -128.61781 -0.015519549 -0.016401441 -0.014894155 -0.015263052 -128.61781 0 518900 -128.61781 -128.61781 -0.049888379 -0.14934745 -0.27456317 0.27424548 -128.61781 0 519000 -128.61781 -128.61781 0.00065988167 9.9050182e-05 -0.02801106 0.029891654 -128.61781 0 519100 -128.61781 -128.61781 0.00083706005 0.0020368972 0.00033787049 0.00013641246 -128.61781 0 519200 -128.61781 -128.61781 1.3568215e-05 1.8660941e-05 1.5384723e-05 6.6589816e-06 -128.61781 0 519277 -128.61781 -128.61781 -6.352041e-07 6.5093302e-06 6.8898062e-06 -1.5304749e-05 -128.61781 0 Loop time of 1.37873 on 1 procs for 960 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.616108016 -128.61780602 -128.61780602 Force two-norm initial, final = 0.5686 5.07093e-08 Force max component initial, final = 0.553565 4.2931e-08 Final line search alpha, max atom move = 1 4.2931e-08 Iterations, force evaluations = 960 1920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0792 | 1.0792 | 1.0792 | 0.0 | 78.28 Neigh | 0.11565 | 0.11565 | 0.11565 | 0.0 | 8.39 Comm | 0.051788 | 0.051788 | 0.051788 | 0.0 | 3.76 Output | 0.00020742 | 0.00020742 | 0.00020742 | 0.0 | 0.02 Modify | 0.0010085 | 0.0010085 | 0.0010085 | 0.0 | 0.07 Other | | 0.1308 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7447 ave 7447 max 7447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48407 ave 48407 max 48407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48407 Ave neighs/atom = 417.302 Neighbor list builds = 130 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 519277 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 519277 -128.65978 -128.65978 -79.773869 24.682344 -16.88288 -247.12107 -128.65978 0 519300 -128.66219 -128.66219 -0.91172228 5.2191587 2.2667416 -10.221067 -128.66219 0 519400 -128.66252 -128.66252 1.7957444 -12.570057 10.285788 7.6715019 -128.66252 0 519500 -128.66254 -128.66254 2.4445975 1.1081404 0.98216277 5.2434893 -128.66254 0 519600 -128.66254 -128.66254 -0.011006424 -0.018027321 0.019247603 -0.034239553 -128.66254 0 519700 -128.66254 -128.66254 -1.4463283e-05 -0.0016797418 -0.0017485585 0.0033849104 -128.66254 0 519800 -128.66254 -128.66254 1.4808974e-05 2.5762129e-05 1.1353127e-05 7.3116656e-06 -128.66254 0 519900 -128.66254 -128.66254 1.0594017e-07 2.7794502e-07 -4.6301194e-07 5.0288743e-07 -128.66254 0 520000 -128.66254 -128.66254 -2.7690885e-09 -3.4810985e-09 -7.7496768e-09 2.9235098e-09 -128.66254 0 520004 -128.66254 -128.66254 5.2198109e-09 8.9223799e-09 3.5724926e-09 3.1645602e-09 -128.66254 0 Loop time of 1.1186 on 1 procs for 727 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.65977915 -128.662536611 -128.662536611 Force two-norm initial, final = 0.712055 6.3883e-11 Force max component initial, final = 0.693023 2.50131e-11 Final line search alpha, max atom move = 1 2.50131e-11 Iterations, force evaluations = 727 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8456 | 0.8456 | 0.8456 | 0.0 | 75.59 Neigh | 0.12493 | 0.12493 | 0.12493 | 0.0 | 11.17 Comm | 0.042392 | 0.042392 | 0.042392 | 0.0 | 3.79 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.02 Modify | 0.00078225 | 0.00078225 | 0.00078225 | 0.0 | 0.07 Other | | 0.1047 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48423 ave 48423 max 48423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48423 Ave neighs/atom = 417.44 Neighbor list builds = 136 Dangerous builds = 92 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 520004 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 520004 -128.71333 -128.71333 -96.44088 26.58567 -20.87791 -295.0304 -128.71333 0 520100 -128.71726 -128.71726 0.65273227 1.2345816 0.17006664 0.55354852 -128.71726 0 520200 -128.71732 -128.71732 -1.2261865 -0.58571983 -1.242385 -1.8504545 -128.71732 0 520300 -128.71732 -128.71732 0.32666384 0.16736712 0.86259788 -0.049973487 -128.71732 0 520400 -128.71733 -128.71733 0.0097705813 0.18583644 -0.07368781 -0.082836883 -128.71733 0 520500 -128.71733 -128.71733 -0.01604662 0.10016758 -0.038116949 -0.11019049 -128.71733 0 520600 -128.71733 -128.71733 0.0062956047 0.047639444 -0.017129933 -0.011622696 -128.71733 0 520700 -128.71733 -128.71733 0.00024474307 0.0005973654 9.8724258e-05 3.813954e-05 -128.71733 0 520736 -128.71733 -128.71733 -7.1950712e-07 -6.7229609e-07 -8.0706221e-07 -6.7916304e-07 -128.71733 0 Loop time of 1.1354 on 1 procs for 732 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.713328757 -128.71732544 -128.71732544 Force two-norm initial, final = 0.849445 1.95366e-08 Force max component initial, final = 0.827124 6.39305e-09 Final line search alpha, max atom move = 1 6.39305e-09 Iterations, force evaluations = 732 1464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85584 | 0.85584 | 0.85584 | 0.0 | 75.38 Neigh | 0.12995 | 0.12995 | 0.12995 | 0.0 | 11.45 Comm | 0.043126 | 0.043126 | 0.043126 | 0.0 | 3.80 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.01 Modify | 0.00079226 | 0.00079226 | 0.00079226 | 0.0 | 0.07 Other | | 0.1056 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48470 ave 48470 max 48470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48470 Ave neighs/atom = 417.845 Neighbor list builds = 134 Dangerous builds = 95 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 520736 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 520736 -128.77609 -128.77609 -109.64164 29.409275 -23.399141 -334.93506 -128.77609 0 520800 -128.78125 -128.78125 -17.767019 -4.4143399 -30.639488 -18.247228 -128.78125 0 520900 -128.78136 -128.78136 -0.49841647 -0.35596045 -0.54001417 -0.59927479 -128.78136 0 521000 -128.78137 -128.78137 -0.28928171 -0.2958762 -0.28267023 -0.2892987 -128.78137 0 521100 -128.78137 -128.78137 0.19288026 0.14097712 0.24046831 0.19719535 -128.78137 0 521200 -128.78137 -128.78137 -0.005698968 0.0013402317 0.008516462 -0.026953598 -128.78137 0 521300 -128.78137 -128.78137 -0.042786842 -0.053926766 -0.045612816 -0.028820945 -128.78137 0 521400 -128.78137 -128.78137 -0.0035358254 -0.0034206544 -0.00063583153 -0.0065509904 -128.78137 0 521419 -128.78137 -128.78137 0.00096856403 0.0057552714 -0.0040177788 0.0011681995 -128.78137 0 Loop time of 1.05907 on 1 procs for 683 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.776090304 -128.781366417 -128.781366417 Force two-norm initial, final = 0.964159 3.79614e-05 Force max component initial, final = 0.938655 1.61213e-05 Final line search alpha, max atom move = 1 1.61213e-05 Iterations, force evaluations = 683 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80672 | 0.80672 | 0.80672 | 0.0 | 76.17 Neigh | 0.11096 | 0.11096 | 0.11096 | 0.0 | 10.48 Comm | 0.040057 | 0.040057 | 0.040057 | 0.0 | 3.78 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.01 Modify | 0.00075507 | 0.00075507 | 0.00075507 | 0.0 | 0.07 Other | | 0.1004 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48438 ave 48438 max 48438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48438 Ave neighs/atom = 417.569 Neighbor list builds = 116 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 521419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 521419 -128.8465 -128.8465 -120.88215 28.712847 -25.290118 -366.06919 -128.8465 0 521500 -128.85279 -128.85279 -6.9427796 -12.101115 -3.2359047 -5.491319 -128.85279 0 521600 -128.85289 -128.85289 -0.23825634 0.50122726 -0.64373637 -0.5722599 -128.85289 0 521700 -128.85289 -128.85289 0.081144884 0.087312688 -0.19693236 0.35305432 -128.85289 0 521800 -128.85289 -128.85289 0.17050973 0.098970452 -0.21634185 0.6289006 -128.85289 0 521900 -128.85289 -128.85289 -0.019788497 -0.034793292 0.012177196 -0.036749396 -128.85289 0 522000 -128.85289 -128.85289 -0.0027529937 -0.0069747011 0.0014222646 -0.0027065446 -128.85289 0 522100 -128.85289 -128.85289 -0.0081126137 -0.013084736 -0.0016537543 -0.0095993505 -128.85289 0 522200 -128.85289 -128.85289 0.0017857038 0.0024887068 0.0014804634 0.0013879413 -128.85289 0 522300 -128.85289 -128.85289 6.8393205e-10 -2.3363538e-09 -2.6910186e-09 7.0791686e-09 -128.85289 0 522365 -128.85289 -128.85289 -4.4247814e-09 -4.8019436e-09 -3.9751281e-09 -4.4972726e-09 -128.85289 0 Loop time of 1.46509 on 1 procs for 946 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.846495037 -128.85289062 -128.85289062 Force two-norm initial, final = 1.05274 3.12521e-11 Force max component initial, final = 1.02549 1.34445e-11 Final line search alpha, max atom move = 1 1.34445e-11 Iterations, force evaluations = 946 1892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1188 | 1.1188 | 1.1188 | 0.0 | 76.36 Neigh | 0.15107 | 0.15107 | 0.15107 | 0.0 | 10.31 Comm | 0.054779 | 0.054779 | 0.054779 | 0.0 | 3.74 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.01 Modify | 0.0010927 | 0.0010927 | 0.0010927 | 0.0 | 0.07 Other | | 0.1392 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48419 ave 48419 max 48419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48419 Ave neighs/atom = 417.405 Neighbor list builds = 154 Dangerous builds = 109 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 522365 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 522365 -128.9213 -128.9213 -123.53484 26.81674 -24.454078 -372.96719 -128.9213 0 522400 -128.92771 -128.92771 -3.8119763 -2.5593275 -3.6060844 -5.270517 -128.92771 0 522500 -128.9281 -128.9281 4.9099828 3.1097386 3.9027586 7.7174511 -128.9281 0 522600 -128.92813 -128.92813 -0.44134129 0.45032834 -0.75887095 -1.0154813 -128.92813 0 522700 -128.92813 -128.92813 -0.2059967 -0.70997537 0.017663409 0.074321849 -128.92813 0 522800 -128.92813 -128.92813 -0.17713279 -0.19615559 -0.19107535 -0.14416744 -128.92813 0 522900 -128.92813 -128.92813 0.00013693811 0.00077304888 -0.00077605875 0.00041382421 -128.92813 0 523000 -128.92813 -128.92813 4.1326837e-06 -6.8367781e-06 1.5380252e-05 3.8545774e-06 -128.92813 0 523100 -128.92813 -128.92813 -4.1628202e-08 -7.9599314e-07 -3.336584e-07 1.0047669e-06 -128.92813 0 523139 -128.92813 -128.92813 2.6258461e-09 1.2461098e-09 7.8727621e-10 5.8441522e-09 -128.92813 0 Loop time of 1.22035 on 1 procs for 774 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.921301276 -128.928134759 -128.928134759 Force two-norm initial, final = 1.07226 6.08082e-11 Force max component initial, final = 1.04434 1.63652e-11 Final line search alpha, max atom move = 1 1.63652e-11 Iterations, force evaluations = 774 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90054 | 0.90054 | 0.90054 | 0.0 | 73.79 Neigh | 0.16111 | 0.16111 | 0.16111 | 0.0 | 13.20 Comm | 0.046896 | 0.046896 | 0.046896 | 0.0 | 3.84 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.01 Modify | 0.00080132 | 0.00080132 | 0.00080132 | 0.0 | 0.07 Other | | 0.1108 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48451 ave 48451 max 48451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48451 Ave neighs/atom = 417.681 Neighbor list builds = 176 Dangerous builds = 129 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 523139 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 523139 -128.99436 -128.99436 -118.43953 21.953263 -24.811475 -352.46037 -128.99436 0 523200 -129.00028 -129.00028 7.0500098 10.366442 15.964649 -5.1810613 -129.00028 0 523300 -129.00054 -129.00054 5.7460343 13.134493 8.0332756 -3.9296661 -129.00054 0 523400 -129.00054 -129.00054 -0.022359386 -0.2967078 -0.15771848 0.38734813 -129.00054 0 523500 -129.00055 -129.00055 0.035045653 0.15099292 -0.10862827 0.062772309 -129.00055 0 523600 -129.00055 -129.00055 -0.0087406894 -0.043255714 -0.066878712 0.083912358 -129.00055 0 523700 -129.00055 -129.00055 0.0065356175 0.0030558769 0.0050398969 0.011511079 -129.00055 0 523731 -129.00055 -129.00055 -0.0030777474 -0.004478146 0.001253898 -0.0060089943 -129.00055 0 Loop time of 0.904852 on 1 procs for 592 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.994356318 -129.00054536 -129.00054536 Force two-norm initial, final = 1.01317 3.37317e-05 Force max component initial, final = 0.986484 1.68195e-05 Final line search alpha, max atom move = 1 1.68195e-05 Iterations, force evaluations = 592 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65493 | 0.65493 | 0.65493 | 0.0 | 72.38 Neigh | 0.13575 | 0.13575 | 0.13575 | 0.0 | 15.00 Comm | 0.034941 | 0.034941 | 0.034941 | 0.0 | 3.86 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.02 Modify | 0.00061488 | 0.00061488 | 0.00061488 | 0.0 | 0.07 Other | | 0.07848 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48467 ave 48467 max 48467 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48467 Ave neighs/atom = 417.819 Neighbor list builds = 148 Dangerous builds = 112 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 523731 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 523731 -129.0561 -129.0561 -100.84739 11.339808 -19.094734 -294.78723 -129.0561 0 523800 -129.0601 -129.0601 4.6075481 28.736724 10.020296 -24.934375 -129.0601 0 523900 -129.06031 -129.06031 -2.0578378 -2.0870751 -1.917219 -2.1692193 -129.06031 0 524000 -129.06033 -129.06033 0.15521781 0.25284965 0.078881217 0.13392256 -129.06033 0 524100 -129.06033 -129.06033 0.023613312 -0.34303769 0.65951035 -0.24563272 -129.06033 0 524200 -129.06033 -129.06033 0.0821913 0.027953437 0.10580271 0.11281775 -129.06033 0 524300 -129.06033 -129.06033 -0.00056021067 -0.00020030581 -0.0012594649 -0.00022086132 -129.06033 0 524302 -129.06033 -129.06033 -0.0020566596 -0.0060116858 0.0066219743 -0.0067802672 -129.06033 0 Loop time of 0.939383 on 1 procs for 571 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.056102801 -129.060327757 -129.060327757 Force two-norm initial, final = 0.845648 3.19977e-05 Force max component initial, final = 0.824729 1.89706e-05 Final line search alpha, max atom move = 1 1.89706e-05 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65552 | 0.65552 | 0.65552 | 0.0 | 69.78 Neigh | 0.16546 | 0.16546 | 0.16546 | 0.0 | 17.61 Comm | 0.037199 | 0.037199 | 0.037199 | 0.0 | 3.96 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.02 Modify | 0.00060606 | 0.00060606 | 0.00060606 | 0.0 | 0.06 Other | | 0.08043 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48563 ave 48563 max 48563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48563 Ave neighs/atom = 418.647 Neighbor list builds = 178 Dangerous builds = 120 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 524302 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 524302 -129.09458 -129.09458 -60.67224 2.2375327 -7.6768226 -176.57743 -129.09458 0 524400 -129.09607 -129.09607 -0.52877763 -2.2844399 2.2946608 -1.5965537 -129.09607 0 524500 -129.0961 -129.0961 -0.095307274 0.34071876 -0.61049634 -0.016144244 -129.0961 0 524600 -129.0961 -129.0961 -0.016644176 0.48653453 0.28175186 -0.81821893 -129.0961 0 524700 -129.0961 -129.0961 0.026286574 0.053135387 0.008147508 0.017576827 -129.0961 0 524800 -129.0961 -129.0961 0.0026518074 -0.01259247 -0.0079319207 0.028479813 -129.0961 0 524900 -129.0961 -129.0961 0.0024624989 0.017998234 0.0072402658 -0.017851003 -129.0961 0 525000 -129.0961 -129.0961 0.00050834059 -0.0022061762 0.00053816996 0.003193028 -129.0961 0 525100 -129.0961 -129.0961 -9.37368e-06 -3.1055938e-05 -2.1207654e-05 2.4142551e-05 -129.0961 0 525200 -129.0961 -129.0961 -3.5951186e-07 -9.1440213e-07 5.1338107e-07 -6.775145e-07 -129.0961 0 525252 -129.0961 -129.0961 -4.1476664e-09 -3.5804611e-09 -4.5295539e-09 -4.3329844e-09 -129.0961 0 Loop time of 1.37462 on 1 procs for 950 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.094582303 -129.096097236 -129.096097236 Force two-norm initial, final = 0.506002 2.71153e-11 Force max component initial, final = 0.493849 1.26661e-11 Final line search alpha, max atom move = 1 1.26661e-11 Iterations, force evaluations = 950 1900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0877 | 1.0877 | 1.0877 | 0.0 | 79.13 Neigh | 0.10138 | 0.10138 | 0.10138 | 0.0 | 7.37 Comm | 0.051076 | 0.051076 | 0.051076 | 0.0 | 3.72 Output | 0.00020146 | 0.00020146 | 0.00020146 | 0.0 | 0.01 Modify | 0.00098491 | 0.00098491 | 0.00098491 | 0.0 | 0.07 Other | | 0.1333 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7447 ave 7447 max 7447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48572 ave 48572 max 48572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48572 Ave neighs/atom = 418.724 Neighbor list builds = 108 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 525252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 525252 -129.09959 -129.09959 -5.7873526 -8.2369995 8.0585206 -17.183579 -129.09959 0 525300 -129.09961 -129.09961 -1.651646 -1.8543357 0.6743688 -3.7749711 -129.09961 0 525400 -129.09961 -129.09961 0.4336441 1.0518898 -0.087686936 0.33672944 -129.09961 0 525500 -129.09961 -129.09961 0.0011968202 -0.009701919 0.01234485 0.00094752971 -129.09961 0 525600 -129.09961 -129.09961 -0.0057766183 -0.026958987 -0.0022610396 0.011890171 -129.09961 0 525700 -129.09961 -129.09961 -3.1648388e-05 -1.8072937e-05 -1.6400865e-05 -6.0471362e-05 -129.09961 0 525800 -129.09961 -129.09961 -8.795209e-08 1.1281722e-07 -2.0574269e-07 -1.709308e-07 -129.09961 0 525817 -129.09961 -129.09961 7.7161815e-08 1.1290414e-07 5.326273e-08 6.531857e-08 -129.09961 0 Loop time of 0.793498 on 1 procs for 565 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.099593693 -129.099608268 -129.099608268 Force two-norm initial, final = 0.0588701 3.96103e-10 Force max component initial, final = 0.0480496 3.15706e-10 Final line search alpha, max atom move = 1 3.15706e-10 Iterations, force evaluations = 565 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65859 | 0.65859 | 0.65859 | 0.0 | 83.00 Neigh | 0.025407 | 0.025407 | 0.025407 | 0.0 | 3.20 Comm | 0.028029 | 0.028029 | 0.028029 | 0.0 | 3.53 Output | 0.00014734 | 0.00014734 | 0.00014734 | 0.0 | 0.02 Modify | 0.00058389 | 0.00058389 | 0.00058389 | 0.0 | 0.07 Other | | 0.08074 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48596 ave 48596 max 48596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48596 Ave neighs/atom = 418.931 Neighbor list builds = 26 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 525817 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 525817 -129.06956 -129.06956 51.027135 -22.793451 23.594588 152.28027 -129.06956 0 525900 -129.07059 -129.07059 1.3746863 -0.26767464 1.8112505 2.5804831 -129.07059 0 526000 -129.07061 -129.07061 -0.79014406 -1.0126178 -0.62679068 -0.7310237 -129.07061 0 526100 -129.07061 -129.07061 -0.22195247 -0.24032011 -0.17951818 -0.24601913 -129.07061 0 526200 -129.07061 -129.07061 -0.023371396 -0.0051004878 -0.059899109 -0.0051145914 -129.07061 0 526300 -129.07061 -129.07061 -0.00023622731 0.0005736043 4.3800942e-05 -0.0013260872 -129.07061 0 526400 -129.07061 -129.07061 -5.0408615e-06 0.00016211898 -5.8294126e-05 -0.00011894744 -129.07061 0 526500 -129.07061 -129.07061 -5.5297255e-07 1.7601338e-05 -1.1300494e-05 -7.9597614e-06 -129.07061 0 526600 -129.07061 -129.07061 5.8799918e-10 4.3284511e-09 2.0989604e-09 -4.663414e-09 -129.07061 0 526631 -129.07061 -129.07061 -2.3898899e-09 -1.9014084e-09 -1.4219394e-09 -3.846322e-09 -129.07061 0 Loop time of 1.17697 on 1 procs for 814 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.069557772 -129.070609149 -129.070609149 Force two-norm initial, final = 0.445668 1.94163e-11 Force max component initial, final = 0.425807 1.07546e-11 Final line search alpha, max atom move = 1 1.07546e-11 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92516 | 0.92516 | 0.92516 | 0.0 | 78.61 Neigh | 0.09578 | 0.09578 | 0.09578 | 0.0 | 8.14 Comm | 0.043149 | 0.043149 | 0.043149 | 0.0 | 3.67 Output | 0.00018263 | 0.00018263 | 0.00018263 | 0.0 | 0.02 Modify | 0.00085926 | 0.00085926 | 0.00085926 | 0.0 | 0.07 Other | | 0.1118 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48540 ave 48540 max 48540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48540 Ave neighs/atom = 418.448 Neighbor list builds = 106 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 526631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 526631 -129.01343 -129.01343 98.264429 -34.226493 36.053637 292.96614 -129.01343 0 526700 -129.01699 -129.01699 2.6476387 -6.7606314 7.5820799 7.1214676 -129.01699 0 526800 -129.0171 -129.0171 -3.0757292 -7.0051435 -1.8886511 -0.33339298 -129.0171 0 526900 -129.0171 -129.0171 -0.03961408 0.010213965 -0.098309522 -0.030746681 -129.0171 0 527000 -129.0171 -129.0171 0.012818652 0.012617388 0.024998457 0.0008401129 -129.0171 0 527100 -129.0171 -129.0171 -0.00934074 -0.0014976456 -0.012818326 -0.013706249 -129.0171 0 527182 -129.0171 -129.0171 0.00019751941 0.00011629208 0.00027300432 0.00020326181 -129.0171 0 Loop time of 0.840814 on 1 procs for 551 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.013428702 -129.017098654 -129.017098654 Force two-norm initial, final = 0.850383 1.01913e-06 Force max component initial, final = 0.819317 7.63654e-07 Final line search alpha, max atom move = 1 7.63654e-07 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6355 | 0.6355 | 0.6355 | 0.0 | 75.58 Neigh | 0.094857 | 0.094857 | 0.094857 | 0.0 | 11.28 Comm | 0.031662 | 0.031662 | 0.031662 | 0.0 | 3.77 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.01 Modify | 0.00059128 | 0.00059128 | 0.00059128 | 0.0 | 0.07 Other | | 0.07809 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48468 ave 48468 max 48468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48468 Ave neighs/atom = 417.828 Neighbor list builds = 94 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 527182 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 527182 -128.94441 -128.94441 129.95969 -36.14261 43.390815 382.63087 -128.94441 0 527200 -128.94948 -128.94948 0.042448668 35.26178 -43.786704 8.6522703 -128.94948 0 527300 -128.95027 -128.95027 -2.819781 6.1035569 -8.8425265 -5.7203735 -128.95027 0 527400 -128.9503 -128.9503 -0.16106699 -0.65488695 0.22323512 -0.051549157 -128.9503 0 527500 -128.9503 -128.9503 -0.1113896 -0.019232053 -0.32164956 0.0067128072 -128.9503 0 527600 -128.95031 -128.95031 -0.13066414 -0.20926203 -0.10220647 -0.080523923 -128.95031 0 527700 -128.95031 -128.95031 0.00064045882 -0.00053195048 0.0012141651 0.0012391618 -128.95031 0 527750 -128.95031 -128.95031 4.7617022e-05 -0.0002749199 -2.5360779e-05 0.00044313175 -128.95031 0 Loop time of 0.849523 on 1 procs for 568 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.944405166 -128.950305167 -128.950305167 Force two-norm initial, final = 1.1064 1.51517e-06 Force max component initial, final = 1.07038 1.23955e-06 Final line search alpha, max atom move = 1 1.23955e-06 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6372 | 0.6372 | 0.6372 | 0.0 | 75.01 Neigh | 0.10189 | 0.10189 | 0.10189 | 0.0 | 11.99 Comm | 0.032262 | 0.032262 | 0.032262 | 0.0 | 3.80 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.01 Modify | 0.00059748 | 0.00059748 | 0.00059748 | 0.0 | 0.07 Other | | 0.07745 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48444 ave 48444 max 48444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48444 Ave neighs/atom = 417.621 Neighbor list builds = 114 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 527750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 527750 -128.87337 -128.87337 136.68082 -43.254514 43.018817 410.27815 -128.87337 0 527800 -128.87968 -128.87968 -0.92189473 -1.5629962 -1.7123802 0.50969215 -128.87968 0 527900 -128.88001 -128.88001 -0.31228386 0.052499568 -0.033101446 -0.95624971 -128.88001 0 528000 -128.88001 -128.88001 0.10638107 0.75047006 -0.0023802612 -0.42894659 -128.88001 0 528100 -128.88001 -128.88001 0.11448978 -0.0230832 -0.63768894 1.0042415 -128.88001 0 528200 -128.88002 -128.88002 -0.076440559 -0.071518977 -0.058529082 -0.099273618 -128.88002 0 528300 -128.88002 -128.88002 -0.21583658 -0.27629739 -0.093786869 -0.27742548 -128.88002 0 528400 -128.88002 -128.88002 0.033469922 0.084366726 0.076339247 -0.060296205 -128.88002 0 528500 -128.88002 -128.88002 -0.00012867246 -0.15551552 -0.18346307 0.33859257 -128.88002 0 528600 -128.88002 -128.88002 0.0014844548 0.0038110837 0.0032291242 -0.0025868435 -128.88002 0 528700 -128.88002 -128.88002 0.00043817844 -0.00036350884 0.0011537262 0.000524318 -128.88002 0 528727 -128.88002 -128.88002 -0.00069215431 -0.0002946366 -0.0017636412 -1.8185097e-05 -128.88002 0 Loop time of 1.43224 on 1 procs for 977 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.873367647 -128.880015455 -128.880015455 Force two-norm initial, final = 1.18663 5.25179e-06 Force max component initial, final = 1.14816 4.93719e-06 Final line search alpha, max atom move = 1 4.93719e-06 Iterations, force evaluations = 977 1954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.109 | 1.109 | 1.109 | 0.0 | 77.43 Neigh | 0.13408 | 0.13408 | 0.13408 | 0.0 | 9.36 Comm | 0.05344 | 0.05344 | 0.05344 | 0.0 | 3.73 Output | 0.00022411 | 0.00022411 | 0.00022411 | 0.0 | 0.02 Modify | 0.0010476 | 0.0010476 | 0.0010476 | 0.0 | 0.07 Other | | 0.1345 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48388 ave 48388 max 48388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48388 Ave neighs/atom = 417.138 Neighbor list builds = 136 Dangerous builds = 90 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 528727 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 528727 -128.80677 -128.80677 133.10541 -41.352238 39.991631 400.67684 -128.80677 0 528800 -128.81287 -128.81287 -15.786836 -39.93489 -33.469804 26.044186 -128.81287 0 528900 -128.81299 -128.81299 -0.35561613 -0.43515092 -0.015148314 -0.61654916 -128.81299 0 529000 -128.81299 -128.81299 0.085198286 0.20544142 -0.087790531 0.13794397 -128.81299 0 529100 -128.81299 -128.81299 0.066916902 0.097471403 0.050136021 0.053143282 -128.81299 0 529200 -128.81299 -128.81299 0.080754845 0.12985671 -0.002200046 0.11460787 -128.81299 0 529300 -128.81299 -128.81299 0.0040369079 0.0044809274 0.004899802 0.0027299943 -128.81299 0 529400 -128.81299 -128.81299 0.00065499147 -0.0022620824 -0.00054442269 0.0047714795 -128.81299 0 529500 -128.81299 -128.81299 0.00015295126 0.00016329066 0.00014906182 0.00014650131 -128.81299 0 529533 -128.81299 -128.81299 -4.9434695e-08 -3.3916564e-06 2.6566064e-06 5.8674594e-07 -128.81299 0 Loop time of 1.1982 on 1 procs for 806 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.806774442 -128.812991461 -128.812991461 Force two-norm initial, final = 1.15767 1.22671e-08 Force max component initial, final = 1.12175 9.50024e-09 Final line search alpha, max atom move = 1 9.50024e-09 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91842 | 0.91842 | 0.91842 | 0.0 | 76.65 Neigh | 0.12183 | 0.12183 | 0.12183 | 0.0 | 10.17 Comm | 0.044777 | 0.044777 | 0.044777 | 0.0 | 3.74 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.02 Modify | 0.00085378 | 0.00085378 | 0.00085378 | 0.0 | 0.07 Other | | 0.1121 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48375 ave 48375 max 48375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48375 Ave neighs/atom = 417.026 Neighbor list builds = 124 Dangerous builds = 86 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 529533 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 529533 -128.74813 -128.74813 118.67373 -39.298751 35.015757 360.3042 -128.74813 0 529600 -128.75301 -128.75301 -3.064827 -5.1326242 -2.2339261 -1.8279306 -128.75301 0 529700 -128.75317 -128.75317 0.081220729 -0.12176477 0.13975311 0.22567385 -128.75317 0 529800 -128.75317 -128.75317 -0.016795896 -0.016504417 -0.011050053 -0.022833219 -128.75317 0 529900 -128.75317 -128.75317 -0.0035261633 -0.0038296362 -0.0031512685 -0.0035975852 -128.75317 0 530000 -128.75317 -128.75317 -2.728686e-05 -0.00030469376 0.00038897643 -0.00016614325 -128.75317 0 530100 -128.75317 -128.75317 -1.6668658e-08 -2.6069874e-08 -1.5244198e-08 -8.6919006e-09 -128.75317 0 530200 -128.75317 -128.75317 -9.0744845e-09 -8.2297872e-09 4.2404715e-10 -1.9417714e-08 -128.75317 0 530213 -128.75317 -128.75317 1.4027912e-09 3.9723284e-09 9.7265581e-10 -7.3661054e-10 -128.75317 0 Loop time of 1.00179 on 1 procs for 680 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.748134307 -128.753167556 -128.753167556 Force two-norm initial, final = 1.04154 1.22436e-11 Force max component initial, final = 1.00913 1.11307e-11 Final line search alpha, max atom move = 1 1.11307e-11 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77997 | 0.77997 | 0.77997 | 0.0 | 77.86 Neigh | 0.088052 | 0.088052 | 0.088052 | 0.0 | 8.79 Comm | 0.037205 | 0.037205 | 0.037205 | 0.0 | 3.71 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.02 Modify | 0.00075436 | 0.00075436 | 0.00075436 | 0.0 | 0.08 Other | | 0.09565 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48319 ave 48319 max 48319 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48319 Ave neighs/atom = 416.543 Neighbor list builds = 101 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 530213 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 530213 -128.69875 -128.69875 101.05201 -33.869783 28.909206 308.11661 -128.69875 0 530300 -128.70237 -128.70237 -1.9173424 0.92067734 -3.539048 -3.1336566 -128.70237 0 530400 -128.70243 -128.70243 -0.11788009 0.17082118 -0.50133913 -0.023122332 -128.70243 0 530500 -128.70243 -128.70243 0.89265235 0.53922084 0.77921847 1.3595177 -128.70243 0 530600 -128.70243 -128.70243 -0.067160973 0.10359316 -0.21307915 -0.091996929 -128.70243 0 530700 -128.70243 -128.70243 0.012300195 0.003032372 0.024954961 0.0089132522 -128.70243 0 530800 -128.70243 -128.70243 0.00039013719 0.00032219597 0.0005288858 0.00031932979 -128.70243 0 530900 -128.70243 -128.70243 1.7713749e-06 -5.6503828e-06 7.0974321e-06 3.8670753e-06 -128.70243 0 531000 -128.70243 -128.70243 1.5603351e-10 -1.4693256e-10 7.6055218e-10 -1.4551909e-10 -128.70243 0 531024 -128.70243 -128.70243 1.8809283e-08 7.3094645e-10 3.813349e-08 1.7563413e-08 -128.70243 0 Loop time of 1.18993 on 1 procs for 811 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.698749465 -128.702434825 -128.702434825 Force two-norm initial, final = 0.890409 1.18106e-10 Force max component initial, final = 0.863292 1.06875e-10 Final line search alpha, max atom move = 1 1.06875e-10 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92799 | 0.92799 | 0.92799 | 0.0 | 77.99 Neigh | 0.10173 | 0.10173 | 0.10173 | 0.0 | 8.55 Comm | 0.045047 | 0.045047 | 0.045047 | 0.0 | 3.79 Output | 0.00017643 | 0.00017643 | 0.00017643 | 0.0 | 0.01 Modify | 0.00086045 | 0.00086045 | 0.00086045 | 0.0 | 0.07 Other | | 0.1141 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7447 ave 7447 max 7447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48311 ave 48311 max 48311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48311 Ave neighs/atom = 416.474 Neighbor list builds = 108 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 531024 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 531024 -128.65925 -128.65925 81.095773 -27.885434 23.030708 248.14204 -128.65925 0 531100 -128.66161 -128.66161 0.34144558 -0.0595047 1.5041365 -0.42029506 -128.66161 0 531200 -128.66165 -128.66165 -2.7867109 -2.157191 -1.3170929 -4.885849 -128.66165 0 531300 -128.66166 -128.66166 0.41765354 0.75280879 0.18533498 0.31481683 -128.66166 0 531400 -128.66166 -128.66166 0.00040965611 -0.01027488 -0.00024227412 0.011746122 -128.66166 0 531500 -128.66166 -128.66166 0.002636203 0.00232363 0.0032232389 0.0023617401 -128.66166 0 531515 -128.66166 -128.66166 -0.0014126195 -0.0010329147 -0.0020833701 -0.0011215736 -128.66166 0 Loop time of 0.776455 on 1 procs for 491 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.659245738 -128.661658119 -128.661658119 Force two-norm initial, final = 0.717233 7.31051e-06 Force max component initial, final = 0.695483 5.84063e-06 Final line search alpha, max atom move = 1 5.84063e-06 Iterations, force evaluations = 491 982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57489 | 0.57489 | 0.57489 | 0.0 | 74.04 Neigh | 0.10008 | 0.10008 | 0.10008 | 0.0 | 12.89 Comm | 0.029674 | 0.029674 | 0.029674 | 0.0 | 3.82 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.02 Modify | 0.00055313 | 0.00055313 | 0.00055313 | 0.0 | 0.07 Other | | 0.07113 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48343 ave 48343 max 48343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48343 Ave neighs/atom = 416.75 Neighbor list builds = 101 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 531515 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 531515 -128.6297 -128.6297 61.71992 -21.789626 17.367133 189.58225 -128.6297 0 531600 -128.63106 -128.63106 0.82940375 -0.83678101 3.4733998 -0.14840753 -128.63106 0 531700 -128.63108 -128.63108 0.65159006 -0.20114997 0.59218453 1.5637356 -128.63108 0 531800 -128.63108 -128.63108 -0.10812848 -0.40844828 0.29344646 -0.20938361 -128.63108 0 531900 -128.63108 -128.63108 -0.13172101 -0.024542694 -0.16004548 -0.21057484 -128.63108 0 532000 -128.63108 -128.63108 -0.0016067033 0.022600987 -0.0016811156 -0.025739982 -128.63108 0 532100 -128.63108 -128.63108 0.038350141 0.02843273 0.046304231 0.040313461 -128.63108 0 532200 -128.63108 -128.63108 -0.00071251845 0.00059788215 -0.0044331165 0.001697679 -128.63108 0 532300 -128.63108 -128.63108 -4.242918e-05 8.4745902e-05 -0.00013857717 -7.3456266e-05 -128.63108 0 532400 -128.63108 -128.63108 -6.2189316e-09 -2.3363668e-07 1.6419899e-07 5.078089e-08 -128.63108 0 532436 -128.63108 -128.63108 -5.2634135e-10 -1.4122493e-09 -1.1531066e-10 -5.146407e-11 -128.63108 0 Loop time of 1.31149 on 1 procs for 921 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.629696598 -128.631080357 -128.631080357 Force two-norm initial, final = 0.547667 1.26232e-11 Force max component initial, final = 0.531499 3.96022e-12 Final line search alpha, max atom move = 1 3.96022e-12 Iterations, force evaluations = 921 1842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0548 | 1.0548 | 1.0548 | 0.0 | 80.43 Neigh | 0.078565 | 0.078565 | 0.078565 | 0.0 | 5.99 Comm | 0.047577 | 0.047577 | 0.047577 | 0.0 | 3.63 Output | 0.00021887 | 0.00021887 | 0.00021887 | 0.0 | 0.02 Modify | 0.00097013 | 0.00097013 | 0.00097013 | 0.0 | 0.07 Other | | 0.1293 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48303 ave 48303 max 48303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48303 Ave neighs/atom = 416.405 Neighbor list builds = 88 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 532436 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 532436 -128.61013 -128.61013 39.790667 -16.33422 11.533941 124.17228 -128.61013 0 532500 -128.61073 -128.61073 -0.89577997 -0.42535868 -1.6756178 -0.58636347 -128.61073 0 532600 -128.61074 -128.61074 0.33450244 0.7665996 -0.49443606 0.7313438 -128.61074 0 532700 -128.61074 -128.61074 -0.074186955 -0.27950887 0.38757294 -0.33062493 -128.61074 0 532800 -128.61075 -128.61075 -0.24201994 -0.24694114 -0.051002446 -0.42811622 -128.61075 0 532900 -128.61075 -128.61075 -0.013650759 -0.022484581 -0.052397132 0.033929436 -128.61075 0 533000 -128.61075 -128.61075 -0.0013030409 -0.0032664559 -0.002914742 0.0022720753 -128.61075 0 533100 -128.61075 -128.61075 0.00069842208 -0.00048115783 0.00026837105 0.002308053 -128.61075 0 533200 -128.61075 -128.61075 -8.1963189e-07 -8.8143663e-07 -1.2236968e-06 -3.5376223e-07 -128.61075 0 533300 -128.61075 -128.61075 9.2350401e-09 7.7620446e-09 -2.0301356e-08 4.0244431e-08 -128.61075 0 533371 -128.61075 -128.61075 1.1141305e-09 1.6349952e-09 1.1112214e-10 1.596274e-09 -128.61075 0 Loop time of 1.30226 on 1 procs for 935 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.610133689 -128.610745861 -128.610745861 Force two-norm initial, final = 0.359589 7.41601e-12 Force max component initial, final = 0.348194 4.58546e-12 Final line search alpha, max atom move = 1 4.58546e-12 Iterations, force evaluations = 935 1870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0644 | 1.0644 | 1.0644 | 0.0 | 81.73 Neigh | 0.060423 | 0.060423 | 0.060423 | 0.0 | 4.64 Comm | 0.046615 | 0.046615 | 0.046615 | 0.0 | 3.58 Output | 0.00020695 | 0.00020695 | 0.00020695 | 0.0 | 0.02 Modify | 0.0010116 | 0.0010116 | 0.0010116 | 0.0 | 0.08 Other | | 0.1296 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48303 ave 48303 max 48303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48303 Ave neighs/atom = 416.405 Neighbor list builds = 68 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 533371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 533371 -128.60039 -128.60039 20.551821 -5.7879291 5.5662163 61.877176 -128.60039 0 533400 -128.60053 -128.60053 -9.4359424 -14.400852 -12.687436 -1.219539 -128.60053 0 533500 -128.60055 -128.60055 0.21498677 -0.43711574 0.22930286 0.85277318 -128.60055 0 533600 -128.60055 -128.60055 -0.00062992506 -0.00075590752 0.0011739612 -0.0023078289 -128.60055 0 533700 -128.60055 -128.60055 -0.0084945464 -0.032770737 -0.022089513 0.029376611 -128.60055 0 533800 -128.60055 -128.60055 -3.5125753e-06 1.1887877e-05 -2.4221292e-05 1.7956894e-06 -128.60055 0 533900 -128.60055 -128.60055 -6.8220181e-08 -5.7834867e-08 -3.6144332e-08 -1.1068134e-07 -128.60055 0 534000 -128.60055 -128.60055 -4.0901338e-09 -5.3618474e-09 -3.8637505e-09 -3.0448033e-09 -128.60055 0 534013 -128.60055 -128.60055 6.6286435e-10 3.9588153e-10 3.8379824e-10 1.2089133e-09 -128.60055 0 Loop time of 0.876434 on 1 procs for 642 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.600391873 -128.600547239 -128.600547239 Force two-norm initial, final = 0.178449 4.81384e-12 Force max component initial, final = 0.173536 3.39042e-12 Final line search alpha, max atom move = 1 3.39042e-12 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72716 | 0.72716 | 0.72716 | 0.0 | 82.97 Neigh | 0.028836 | 0.028836 | 0.028836 | 0.0 | 3.29 Comm | 0.031086 | 0.031086 | 0.031086 | 0.0 | 3.55 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.02 Modify | 0.00065041 | 0.00065041 | 0.00065041 | 0.0 | 0.07 Other | | 0.08852 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48335 ave 48335 max 48335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48335 Ave neighs/atom = 416.681 Neighbor list builds = 30 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 534013 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 534013 -128.60043 -128.60043 -0.053969926 -0.59721346 0.55934499 -0.1240413 -128.60043 0 534100 -128.60043 -128.60043 0.0022693289 0.0033402156 0.00042287816 0.0030448928 -128.60043 0 534200 -128.60043 -128.60043 0.00015359731 0.0007850178 0.00028292177 -0.00060714764 -128.60043 0 534299 -128.60043 -128.60043 -1.930304e-05 -1.5317821e-05 -2.2574401e-05 -2.0016899e-05 -128.60043 0 Loop time of 0.370507 on 1 procs for 286 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.600430323 -128.600430358 -128.600430358 Force two-norm initial, final = 0.00239904 9.5304e-08 Force max component initial, final = 0.00167502 6.33149e-08 Final line search alpha, max atom move = 1 6.33149e-08 Iterations, force evaluations = 286 572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31907 | 0.31907 | 0.31907 | 0.0 | 86.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012754 | 0.012754 | 0.012754 | 0.0 | 3.44 Output | 4.6253e-05 | 4.6253e-05 | 4.6253e-05 | 0.0 | 0.01 Modify | 0.00031495 | 0.00031495 | 0.00031495 | 0.0 | 0.09 Other | | 0.03832 | | | 10.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48375 ave 48375 max 48375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48375 Ave neighs/atom = 417.026 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 534299 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 534299 -128.61026 -128.61026 -17.928418 8.5869825 -5.0677117 -57.304526 -128.61026 0 534300 -128.61027 -128.61027 8.0699177 14.562691 9.5964125 0.0506498 -128.61027 0 534400 -128.6104 -128.6104 -0.082854642 0.030866809 -0.17229485 -0.10713589 -128.6104 0 534500 -128.6104 -128.6104 0.059833376 0.23899077 -0.05841204 -0.0010786043 -128.6104 0 534600 -128.6104 -128.6104 -0.01038033 -0.0090876908 -0.013224206 -0.0088290946 -128.6104 0 534616 -128.6104 -128.6104 -0.0023594794 0.00025107999 -0.0053436395 -0.0019858786 -128.6104 0 Loop time of 0.455152 on 1 procs for 317 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.610264901 -128.610404421 -128.610404421 Force two-norm initial, final = 0.166363 2.96617e-05 Force max component initial, final = 0.160723 1.49865e-05 Final line search alpha, max atom move = 1 1.49865e-05 Iterations, force evaluations = 317 634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35728 | 0.35728 | 0.35728 | 0.0 | 78.50 Neigh | 0.036955 | 0.036955 | 0.036955 | 0.0 | 8.12 Comm | 0.016852 | 0.016852 | 0.016852 | 0.0 | 3.70 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.02 Modify | 0.00034094 | 0.00034094 | 0.00034094 | 0.0 | 0.07 Other | | 0.04363 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48343 ave 48343 max 48343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48343 Ave neighs/atom = 416.75 Neighbor list builds = 42 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 534616 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 534616 -128.62993 -128.62993 -37.895229 14.090841 -11.394325 -116.3822 -128.62993 0 534700 -128.63049 -128.63049 -3.9801807 -7.9824805 2.0002042 -5.9582658 -128.63049 0 534800 -128.6305 -128.6305 -0.1625619 -0.73862024 0.0019168824 0.24901767 -128.6305 0 534900 -128.6305 -128.6305 -0.40527159 -0.45665747 -0.81940945 0.060252141 -128.6305 0 535000 -128.6305 -128.6305 -0.036382712 0.10391934 -0.086111769 -0.1269557 -128.6305 0 535100 -128.6305 -128.6305 0.0011713967 -0.015215623 0.0070199395 0.011709874 -128.6305 0 535200 -128.6305 -128.6305 -0.0036356873 0.0081586648 -0.0013042013 -0.017761525 -128.6305 0 535295 -128.6305 -128.6305 -0.0057692342 0.0029046967 -0.0031140868 -0.017098313 -128.6305 0 Loop time of 0.98713 on 1 procs for 679 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.6299324 -128.630504691 -128.630504691 Force two-norm initial, final = 0.336693 5.13859e-05 Force max component initial, final = 0.326398 4.7953e-05 Final line search alpha, max atom move = 1 4.7953e-05 Iterations, force evaluations = 679 1358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77295 | 0.77295 | 0.77295 | 0.0 | 78.30 Neigh | 0.081003 | 0.081003 | 0.081003 | 0.0 | 8.21 Comm | 0.03661 | 0.03661 | 0.03661 | 0.0 | 3.71 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.02 Modify | 0.00077105 | 0.00077105 | 0.00077105 | 0.0 | 0.08 Other | | 0.09564 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48359 ave 48359 max 48359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48359 Ave neighs/atom = 416.888 Neighbor list builds = 90 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 535295 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 535295 -128.65951 -128.65951 -55.07027 19.681912 -15.151479 -169.74124 -128.65951 0 535300 -128.66034 -128.66034 -5.335296 32.536793 28.204691 -76.747372 -128.66034 0 535400 -128.66077 -128.66077 -5.9303961 3.0608901 -22.265573 1.4134942 -128.66077 0 535500 -128.66078 -128.66078 0.25321249 0.24137077 0.29676439 0.22150231 -128.66078 0 535600 -128.66078 -128.66078 -0.029208663 -0.074164894 -0.038148528 0.024687434 -128.66078 0 535700 -128.66078 -128.66078 -0.0085077011 -0.0024168918 -0.0064311551 -0.016675056 -128.66078 0 535800 -128.66078 -128.66078 -0.043833347 -0.054352421 -0.074026765 -0.003120855 -128.66078 0 535900 -128.66078 -128.66078 -0.020632544 -0.018163971 -0.033029182 -0.01070448 -128.66078 0 536000 -128.66078 -128.66078 1.3904775e-05 -1.5462176e-05 1.9329694e-05 3.7846808e-05 -128.66078 0 536100 -128.66078 -128.66078 4.2451742e-05 -0.00011104515 0.00018479456 5.3605813e-05 -128.66078 0 536200 -128.66078 -128.66078 4.6610437e-07 4.9165869e-07 3.9799173e-07 5.086627e-07 -128.66078 0 536257 -128.66078 -128.66078 1.6907597e-09 4.3915207e-10 1.7339596e-09 2.8991676e-09 -128.66078 0 Loop time of 1.38047 on 1 procs for 962 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.659511842 -128.660784866 -128.660784866 Force two-norm initial, final = 0.490645 1.08745e-11 Force max component initial, final = 0.475979 8.12973e-12 Final line search alpha, max atom move = 1 8.12973e-12 Iterations, force evaluations = 962 1924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0916 | 1.0916 | 1.0916 | 0.0 | 79.08 Neigh | 0.10248 | 0.10248 | 0.10248 | 0.0 | 7.42 Comm | 0.050699 | 0.050699 | 0.050699 | 0.0 | 3.67 Output | 0.00022721 | 0.00022721 | 0.00022721 | 0.0 | 0.02 Modify | 0.001044 | 0.001044 | 0.001044 | 0.0 | 0.08 Other | | 0.1344 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48423 ave 48423 max 48423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48423 Ave neighs/atom = 417.44 Neighbor list builds = 112 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 536257 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 536257 -128.69906 -128.69906 -72.643465 24.242977 -20.221789 -221.95158 -128.69906 0 536300 -128.70112 -128.70112 -2.1828626 -3.4115326 -6.8739657 3.7369105 -128.70112 0 536400 -128.70126 -128.70126 -0.48056426 -1.1141428 -0.28047054 -0.047079408 -128.70126 0 536500 -128.70127 -128.70127 0.049770966 -0.0040577882 0.094752746 0.058617942 -128.70127 0 536600 -128.70127 -128.70127 -0.00046490281 -0.0079255 -0.022732718 0.029263509 -128.70127 0 536681 -128.70127 -128.70127 4.6022246e-05 0.00095644156 -0.00068096814 -0.00013740668 -128.70127 0 Loop time of 0.69696 on 1 procs for 424 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.699055599 -128.70126526 -128.70126526 Force two-norm initial, final = 0.641208 4.25215e-06 Force max component initial, final = 0.622253 2.68061e-06 Final line search alpha, max atom move = 1 2.68061e-06 Iterations, force evaluations = 424 848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49839 | 0.49839 | 0.49839 | 0.0 | 71.51 Neigh | 0.10729 | 0.10729 | 0.10729 | 0.0 | 15.39 Comm | 0.027456 | 0.027456 | 0.027456 | 0.0 | 3.94 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.01 Modify | 0.0004847 | 0.0004847 | 0.0004847 | 0.0 | 0.07 Other | | 0.06325 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48469 ave 48469 max 48469 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48469 Ave neighs/atom = 417.836 Neighbor list builds = 115 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 536681 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 536681 -128.74842 -128.74842 -87.942693 30.251762 -24.527135 -269.55271 -128.74842 0 536700 -128.75126 -128.75126 -20.430432 -11.662808 -16.431688 -33.196801 -128.75126 0 536800 -128.75175 -128.75175 -1.4276815 -6.1658436 14.906577 -13.023777 -128.75175 0 536900 -128.75175 -128.75175 0.28372228 0.4112813 0.19884444 0.24104111 -128.75175 0 537000 -128.75175 -128.75175 0.1772862 -0.0063539709 0.3539468 0.18426579 -128.75175 0 537100 -128.75175 -128.75175 -0.014431327 -0.029416639 0.016134599 -0.030011941 -128.75175 0 537200 -128.75175 -128.75175 -0.00011960123 -0.00018509256 -4.6714694e-05 -0.00012699644 -128.75175 0 537300 -128.75175 -128.75175 -2.8764331e-07 -1.0414158e-06 -1.7905755e-06 1.9690613e-06 -128.75175 0 537400 -128.75175 -128.75175 -9.5276786e-10 -4.6346146e-09 4.7887133e-09 -3.0124023e-09 -128.75175 0 537483 -128.75175 -128.75175 -2.3368637e-08 -2.1948249e-08 -1.6572837e-08 -3.1584826e-08 -128.75175 0 Loop time of 1.15066 on 1 procs for 802 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.748419736 -128.751751743 -128.751751743 Force two-norm initial, final = 0.778971 1.18454e-10 Force max component initial, final = 0.755499 8.85271e-11 Final line search alpha, max atom move = 1 8.85271e-11 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90149 | 0.90149 | 0.90149 | 0.0 | 78.35 Neigh | 0.096423 | 0.096423 | 0.096423 | 0.0 | 8.38 Comm | 0.042664 | 0.042664 | 0.042664 | 0.0 | 3.71 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.02 Modify | 0.00081277 | 0.00081277 | 0.00081277 | 0.0 | 0.07 Other | | 0.1091 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48469 ave 48469 max 48469 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48469 Ave neighs/atom = 417.836 Neighbor list builds = 110 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 537483 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 537483 -128.80685 -128.80685 -101.12886 33.441653 -28.169354 -308.65889 -128.80685 0 537500 -128.81067 -128.81067 -51.05533 -53.594344 -45.349212 -54.222436 -128.81067 0 537600 -128.81131 -128.81131 9.2598648 14.681419 1.795451 11.302725 -128.81131 0 537700 -128.81134 -128.81134 -0.38288057 -2.1605451 0.38370155 0.6282018 -128.81134 0 537800 -128.81134 -128.81134 0.24035354 -0.22729945 0.74311207 0.20524799 -128.81134 0 537900 -128.81134 -128.81134 0.17069982 0.33316325 -0.013878532 0.19281474 -128.81134 0 538000 -128.81134 -128.81134 0.11334701 0.25921111 0.13169344 -0.050863528 -128.81134 0 538100 -128.81134 -128.81134 -0.008376984 0.0091334581 -0.012845698 -0.021418712 -128.81134 0 538200 -128.81134 -128.81134 0.0047907434 -0.0078772857 -0.0067806942 0.02903021 -128.81134 0 538300 -128.81135 -128.81135 -6.3327383e-05 -0.0005391933 0.00025565435 9.3556799e-05 -128.81135 0 538400 -128.81135 -128.81135 1.0860393e-05 2.4868386e-05 -7.6960006e-06 1.5408793e-05 -128.81135 0 538500 -128.81135 -128.81135 2.7588537e-07 -7.4640554e-07 -1.4020647e-07 1.7142681e-06 -128.81135 0 538600 -128.81135 -128.81135 -1.3827102e-08 -1.2218031e-07 1.7089642e-07 -9.0197416e-08 -128.81135 0 538601 -128.81135 -128.81135 -7.8487687e-09 -8.3195147e-09 -8.026913e-09 -7.1998785e-09 -128.81135 0 Loop time of 1.65698 on 1 procs for 1118 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.806849686 -128.811345 -128.811345 Force two-norm initial, final = 0.891832 8.22656e-11 Force max component initial, final = 0.864821 2.32997e-11 Final line search alpha, max atom move = 1 2.32997e-11 Iterations, force evaluations = 1118 2236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2854 | 1.2854 | 1.2854 | 0.0 | 77.58 Neigh | 0.15007 | 0.15007 | 0.15007 | 0.0 | 9.06 Comm | 0.061891 | 0.061891 | 0.061891 | 0.0 | 3.74 Output | 0.00027013 | 0.00027013 | 0.00027013 | 0.0 | 0.02 Modify | 0.0011706 | 0.0011706 | 0.0011706 | 0.0 | 0.07 Other | | 0.1582 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48477 ave 48477 max 48477 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48477 Ave neighs/atom = 417.905 Neighbor list builds = 164 Dangerous builds = 120 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 538601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 538601 -128.87266 -128.87266 -112.17377 35.053677 -30.750429 -340.82457 -128.87266 0 538700 -128.87808 -128.87808 1.3252536 0.49502414 0.94063341 2.5401032 -128.87808 0 538800 -128.87817 -128.87817 0.34828793 0.23367441 0.52771049 0.28347887 -128.87817 0 538900 -128.87817 -128.87817 0.12614991 0.20068616 0.031616793 0.14614677 -128.87817 0 539000 -128.87817 -128.87817 -0.039557109 0.002910695 -0.093525606 -0.028056417 -128.87817 0 539100 -128.87817 -128.87817 -0.069778517 -0.16761202 -0.008189122 -0.033534404 -128.87817 0 539200 -128.87817 -128.87817 -0.059528901 -0.015033912 -0.1422485 -0.021304293 -128.87817 0 539300 -128.87817 -128.87817 -0.023188094 -0.061135136 -0.0047542399 -0.0036749045 -128.87817 0 539400 -128.87817 -128.87817 -0.00030075222 0.0013396247 0.00064241068 -0.002884292 -128.87817 0 539500 -128.87817 -128.87817 -0.00077408339 0.00034500569 -0.0012395357 -0.0014277202 -128.87817 0 539600 -128.87817 -128.87817 -0.00017072364 0.00017518149 -7.363496e-05 -0.00061371747 -128.87817 0 539634 -128.87817 -128.87817 -1.1016988e-05 -5.291178e-05 1.9954792e-06 1.7865339e-05 -128.87817 0 Loop time of 1.50221 on 1 procs for 1033 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.872657682 -128.87816962 -128.87816962 Force two-norm initial, final = 0.983799 6.1125e-07 Force max component initial, final = 0.954586 1.48121e-07 Final line search alpha, max atom move = 1 1.48121e-07 Iterations, force evaluations = 1033 2066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1704 | 1.1704 | 1.1704 | 0.0 | 77.91 Neigh | 0.13154 | 0.13154 | 0.13154 | 0.0 | 8.76 Comm | 0.056235 | 0.056235 | 0.056235 | 0.0 | 3.74 Output | 0.00020313 | 0.00020313 | 0.00020313 | 0.0 | 0.01 Modify | 0.0010846 | 0.0010846 | 0.0010846 | 0.0 | 0.07 Other | | 0.1428 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48477 ave 48477 max 48477 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48477 Ave neighs/atom = 417.905 Neighbor list builds = 149 Dangerous builds = 103 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 539634 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 539634 -128.94247 -128.94247 -117.74582 33.764423 -36.495094 -350.5068 -128.94247 0 539700 -128.94823 -128.94823 -9.2877605 1.5776261 -27.544938 -1.8959696 -128.94823 0 539800 -128.94841 -128.94841 -0.14066905 -2.9808631 4.5021681 -1.9433121 -128.94841 0 539900 -128.94842 -128.94842 0.97125368 1.833966 -0.14993594 1.229731 -128.94842 0 540000 -128.94843 -128.94843 0.084566792 -1.5772581 0.37170603 1.4592525 -128.94843 0 540100 -128.94843 -128.94843 -0.12458228 0.019610078 -0.086270489 -0.30708644 -128.94843 0 540200 -128.94843 -128.94843 -0.26841112 0.041434343 -0.32501034 -0.52165735 -128.94843 0 540300 -128.94843 -128.94843 0.091847552 0.28934921 -0.052260493 0.038453943 -128.94843 0 540400 -128.94843 -128.94843 0.010736091 0.010991989 0.0063654564 0.014850826 -128.94843 0 540500 -128.94843 -128.94843 3.0529871e-05 4.162526e-05 2.9320715e-05 2.0643637e-05 -128.94843 0 540600 -128.94843 -128.94843 7.8916451e-07 7.0725391e-07 1.1645024e-06 4.9573726e-07 -128.94843 0 540700 -128.94843 -128.94843 -7.1681945e-08 3.5240722e-08 -1.5987826e-07 -9.0408299e-08 -128.94843 0 540764 -128.94843 -128.94843 -3.8807666e-09 -1.339928e-08 1.914798e-10 1.5655006e-09 -128.94843 0 Loop time of 1.63958 on 1 procs for 1130 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.942472577 -128.948426279 -128.948426279 Force two-norm initial, final = 1.01252 3.97163e-11 Force max component initial, final = 0.981307 3.74934e-11 Final line search alpha, max atom move = 1 3.74934e-11 Iterations, force evaluations = 1130 2260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2769 | 1.2769 | 1.2769 | 0.0 | 77.88 Neigh | 0.14341 | 0.14341 | 0.14341 | 0.0 | 8.75 Comm | 0.061354 | 0.061354 | 0.061354 | 0.0 | 3.74 Output | 0.00025773 | 0.00025773 | 0.00025773 | 0.0 | 0.02 Modify | 0.0012045 | 0.0012045 | 0.0012045 | 0.0 | 0.07 Other | | 0.1565 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48493 ave 48493 max 48493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48493 Ave neighs/atom = 418.043 Neighbor list builds = 158 Dangerous builds = 106 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 540764 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 540764 -129.01014 -129.01014 -111.70485 31.825333 -37.903934 -329.03594 -129.01014 0 540800 -129.01506 -129.01506 10.538935 76.053505 16.876647 -61.313346 -129.01506 0 540900 -129.01542 -129.01542 1.1961264 1.3272671 0.57927597 1.6818361 -129.01542 0 541000 -129.01547 -129.01547 0.43214753 4.9382998 -0.82498245 -2.8168747 -129.01547 0 541100 -129.01547 -129.01547 0.0037850175 -0.0059824282 -0.45676063 0.47409811 -129.01547 0 541200 -129.01547 -129.01547 0.025214375 0.12164035 -0.035027866 -0.010969356 -129.01547 0 541300 -129.01547 -129.01547 -0.00045369438 -0.00035184163 -0.00041313745 -0.00059610408 -129.01547 0 541400 -129.01547 -129.01547 -0.00029861033 -9.6006451e-05 -0.0005429539 -0.00025687063 -129.01547 0 541500 -129.01547 -129.01547 2.4784545e-07 2.8553728e-07 2.6802267e-07 1.8997641e-07 -129.01547 0 541600 -129.01547 -129.01547 -1.6627512e-09 -9.0444869e-10 -2.7254239e-09 -1.3583809e-09 -129.01547 0 541613 -129.01547 -129.01547 2.2051985e-09 6.1695314e-09 -2.1614457e-09 2.6075097e-09 -129.01547 0 Loop time of 1.32645 on 1 procs for 849 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.010136179 -129.015470782 -129.015470782 Force two-norm initial, final = 0.95182 2.17553e-11 Force max component initial, final = 0.920815 1.72565e-11 Final line search alpha, max atom move = 1 1.72565e-11 Iterations, force evaluations = 849 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9688 | 0.9688 | 0.9688 | 0.0 | 73.04 Neigh | 0.18542 | 0.18542 | 0.18542 | 0.0 | 13.98 Comm | 0.051588 | 0.051588 | 0.051588 | 0.0 | 3.89 Output | 0.00022602 | 0.00022602 | 0.00022602 | 0.0 | 0.02 Modify | 0.00091243 | 0.00091243 | 0.00091243 | 0.0 | 0.07 Other | | 0.1195 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48509 ave 48509 max 48509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48509 Ave neighs/atom = 418.181 Neighbor list builds = 198 Dangerous builds = 126 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 541613 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 541613 -129.06609 -129.06609 -90.79357 27.147147 -32.411211 -267.11665 -129.06609 0 541700 -129.06951 -129.06951 -1.1076652 -4.3847102 1.9154087 -0.85369403 -129.06951 0 541800 -129.06956 -129.06956 -0.76203958 1.9601399 0.81735684 -5.0636155 -129.06956 0 541900 -129.06956 -129.06956 -0.17441702 -0.13132226 -0.12278492 -0.26914389 -129.06956 0 542000 -129.06957 -129.06957 -0.028266797 -0.53111386 0.46444177 -0.018128297 -129.06957 0 542100 -129.06957 -129.06957 -0.085195135 -0.14411192 -0.042633158 -0.068840321 -129.06957 0 542189 -129.06957 -129.06957 0.00096954014 0.0030338266 -0.0026305925 0.0025053863 -129.06957 0 Loop time of 0.892965 on 1 procs for 576 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.066088308 -129.069565586 -129.069565586 Force two-norm initial, final = 0.773445 2.55931e-05 Force max component initial, final = 0.747249 8.48329e-06 Final line search alpha, max atom move = 1 8.48329e-06 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64707 | 0.64707 | 0.64707 | 0.0 | 72.46 Neigh | 0.13097 | 0.13097 | 0.13097 | 0.0 | 14.67 Comm | 0.03499 | 0.03499 | 0.03499 | 0.0 | 3.92 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.01 Modify | 0.00058413 | 0.00058413 | 0.00058413 | 0.0 | 0.07 Other | | 0.07925 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48611 ave 48611 max 48611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48611 Ave neighs/atom = 419.06 Neighbor list builds = 134 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 542189 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 542189 -129.09839 -129.09839 -49.77545 20.993379 -22.213163 -148.10657 -129.09839 0 542200 -129.09925 -129.09925 54.676382 57.469583 66.87058 39.688983 -129.09925 0 542300 -129.09945 -129.09945 0.65550028 -0.18784758 0.57705359 1.5772948 -129.09945 0 542400 -129.09946 -129.09946 0.10034659 -0.062390544 0.37067109 -0.0072407706 -129.09946 0 542500 -129.09947 -129.09947 -0.072008079 -0.098441124 -0.033910257 -0.083672856 -129.09947 0 542600 -129.09947 -129.09947 -0.00054080844 -0.0063679432 0.004105569 0.00063994885 -129.09947 0 542673 -129.09947 -129.09947 -2.9655064e-05 -0.00030233216 0.00023406574 -2.0698763e-05 -129.09947 0 Loop time of 0.700978 on 1 procs for 484 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.098391393 -129.099465197 -129.099465197 Force two-norm initial, final = 0.432646 4.04101e-06 Force max component initial, final = 0.4142 8.45297e-07 Final line search alpha, max atom move = 1 8.45297e-07 Iterations, force evaluations = 484 968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5384 | 0.5384 | 0.5384 | 0.0 | 76.81 Neigh | 0.070406 | 0.070406 | 0.070406 | 0.0 | 10.04 Comm | 0.026479 | 0.026479 | 0.026479 | 0.0 | 3.78 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.01 Modify | 0.0005424 | 0.0005424 | 0.0005424 | 0.0 | 0.08 Other | | 0.06505 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48615 ave 48615 max 48615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48615 Ave neighs/atom = 419.095 Neighbor list builds = 82 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 542673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 542673 -129.09698 -129.09698 4.4936056 10.036687 -8.2493329 11.693463 -129.09698 0 542700 -129.09699 -129.09699 -0.13524699 -0.03534128 -0.4769279 0.1065282 -129.09699 0 542800 -129.09699 -129.09699 0.026443467 0.059244961 0.083381249 -0.063295811 -129.09699 0 542900 -129.09699 -129.09699 -6.9210553e-05 0.00050112281 0.001476183 -0.0021849375 -129.09699 0 542944 -129.09699 -129.09699 0.003835446 0.0048489283 -0.0024299659 0.0090873754 -129.09699 0 Loop time of 0.371857 on 1 procs for 271 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.09697987 -129.096986422 -129.096986422 Force two-norm initial, final = 0.0493851 2.97109e-05 Force max component initial, final = 0.0326972 2.54101e-05 Final line search alpha, max atom move = 1 2.54101e-05 Iterations, force evaluations = 271 542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31477 | 0.31477 | 0.31477 | 0.0 | 84.65 Neigh | 0.0051119 | 0.0051119 | 0.0051119 | 0.0 | 1.37 Comm | 0.013002 | 0.013002 | 0.013002 | 0.0 | 3.50 Output | 5.8651e-05 | 5.8651e-05 | 5.8651e-05 | 0.0 | 0.02 Modify | 0.00030994 | 0.00030994 | 0.00030994 | 0.0 | 0.08 Other | | 0.0386 | | | 10.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48569 ave 48569 max 48569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48569 Ave neighs/atom = 418.698 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 542944 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 542944 -129.06057 -129.06057 64.587163 -0.49668215 8.3065328 185.95164 -129.06057 0 543000 -129.06202 -129.06202 4.9302776 9.4452894 -0.55824325 5.9037865 -129.06202 0 543100 -129.06208 -129.06208 0.12076216 -2.2092773 0.53759617 2.0339676 -129.06208 0 543200 -129.06208 -129.06208 -0.05076053 0.10574337 -0.10279685 -0.15522811 -129.06208 0 543300 -129.06208 -129.06208 0.04177483 -0.43132749 0.53160614 0.025045832 -129.06208 0 543400 -129.06208 -129.06208 0.019100303 0.041856462 0.019706883 -0.0042624364 -129.06208 0 543500 -129.06208 -129.06208 0.015611836 0.011754875 0.0085841798 0.026496452 -129.06208 0 543600 -129.06208 -129.06208 0.019393361 0.020582239 0.020957503 0.016640342 -129.06208 0 543700 -129.06208 -129.06208 0.0020276411 0.0021133484 0.00096457912 0.0030049959 -129.06208 0 543800 -129.06208 -129.06208 0.00046887801 0.0012643782 0.00064426222 -0.00050200642 -129.06208 0 543900 -129.06208 -129.06208 3.6152266e-06 -1.4366651e-05 2.3359401e-06 2.2876391e-05 -129.06208 0 544000 -129.06208 -129.06208 2.8495625e-08 2.6934794e-08 3.0189976e-08 2.8362106e-08 -129.06208 0 544018 -129.06208 -129.06208 3.9126947e-08 -1.9920821e-07 3.1773519e-07 -1.1461407e-09 -129.06208 0 Loop time of 1.49468 on 1 procs for 1074 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.060565069 -129.062077522 -129.062077522 Force two-norm initial, final = 0.532803 1.05051e-09 Force max component initial, final = 0.519965 8.88607e-10 Final line search alpha, max atom move = 1 8.88607e-10 Iterations, force evaluations = 1074 2148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1941 | 1.1941 | 1.1941 | 0.0 | 79.89 Neigh | 0.10035 | 0.10035 | 0.10035 | 0.0 | 6.71 Comm | 0.054631 | 0.054631 | 0.054631 | 0.0 | 3.66 Output | 0.00024009 | 0.00024009 | 0.00024009 | 0.0 | 0.02 Modify | 0.0011468 | 0.0011468 | 0.0011468 | 0.0 | 0.08 Other | | 0.1442 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48499 ave 48499 max 48499 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48499 Ave neighs/atom = 418.095 Neighbor list builds = 116 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 544018 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 544018 -128.9983 -128.9983 110.65045 -16.768767 21.532982 327.18712 -128.9983 0 544100 -129.00274 -129.00274 -0.70358143 1.1184283 -1.0121719 -2.2170007 -129.00274 0 544200 -129.00281 -129.00281 0.045898181 -0.1179943 -0.22667898 0.48236782 -129.00281 0 544300 -129.00281 -129.00281 -0.057444809 0.010436619 0.20690735 -0.38967839 -129.00281 0 544400 -129.00281 -129.00281 -0.15325539 -0.20079134 -0.044133974 -0.21484084 -129.00281 0 544500 -129.00281 -129.00281 -0.022805266 -0.061957958 0.063933902 -0.070391743 -129.00281 0 544600 -129.00281 -129.00281 0.029089258 0.045152697 0.0070534825 0.035061596 -129.00281 0 544700 -129.00281 -129.00281 -0.012646002 0.0020782875 -0.01282823 -0.027188063 -129.00281 0 544800 -129.00281 -129.00281 0.00054519493 0.0012215725 0.00066787128 -0.00025385903 -129.00281 0 544900 -129.00281 -129.00281 -0.00021179598 -0.00013997941 -0.00020849614 -0.00028691238 -129.00281 0 545000 -129.00281 -129.00281 -4.5818213e-07 1.5189174e-06 -3.6718369e-07 -2.5262801e-06 -129.00281 0 545061 -129.00281 -129.00281 7.6736244e-08 -2.6419871e-08 3.4933283e-07 -9.2704226e-08 -129.00281 0 Loop time of 1.51331 on 1 procs for 1043 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.998301842 -129.002812095 -129.002812095 Force two-norm initial, final = 0.939945 1.10666e-09 Force max component initial, final = 0.915063 9.77261e-10 Final line search alpha, max atom move = 1 9.77261e-10 Iterations, force evaluations = 1043 2086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2 | 1.2 | 1.2 | 0.0 | 79.29 Neigh | 0.10804 | 0.10804 | 0.10804 | 0.0 | 7.14 Comm | 0.055523 | 0.055523 | 0.055523 | 0.0 | 3.67 Output | 0.00022459 | 0.00022459 | 0.00022459 | 0.0 | 0.01 Modify | 0.0010812 | 0.0010812 | 0.0010812 | 0.0 | 0.07 Other | | 0.1485 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48467 ave 48467 max 48467 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48467 Ave neighs/atom = 417.819 Neighbor list builds = 120 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 545061 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 545061 -128.92365 -128.92365 139.57354 -25.485778 28.606017 415.60039 -128.92365 0 545100 -128.93016 -128.93016 2.9927543 -1.7160207 7.0544547 3.6398288 -128.93016 0 545200 -128.93057 -128.93057 -0.10802613 -0.29187938 -0.75062221 0.71842319 -128.93057 0 545300 -128.93058 -128.93058 -0.21644799 -0.15879309 -0.20618727 -0.28436363 -128.93058 0 545400 -128.93058 -128.93058 -0.049124788 -0.47646294 0.35555896 -0.02647038 -128.93058 0 545500 -128.93058 -128.93058 0.0015630626 -0.00033089298 -0.00013257458 0.0051526554 -128.93058 0 545600 -128.93058 -128.93058 -0.00079928403 0.00064942304 6.7545515e-05 -0.0031148206 -128.93058 0 545606 -128.93058 -128.93058 0.00053940761 0.00060036793 0.00071897678 0.00029887811 -128.93058 0 Loop time of 0.837564 on 1 procs for 545 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.923645109 -128.930579322 -128.930579322 Force two-norm initial, final = 1.19444 3.49914e-06 Force max component initial, final = 1.16271 2.01215e-06 Final line search alpha, max atom move = 1 2.01215e-06 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6168 | 0.6168 | 0.6168 | 0.0 | 73.64 Neigh | 0.11111 | 0.11111 | 0.11111 | 0.0 | 13.27 Comm | 0.032507 | 0.032507 | 0.032507 | 0.0 | 3.88 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.02 Modify | 0.00055027 | 0.00055027 | 0.00055027 | 0.0 | 0.07 Other | | 0.07644 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48437 ave 48437 max 48437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48437 Ave neighs/atom = 417.56 Neighbor list builds = 125 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 545606 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 545606 -128.84748 -128.84748 148.46721 -32.341215 32.039613 445.70322 -128.84748 0 545700 -128.85513 -128.85513 0.088761361 0.87987445 -1.228507 0.61491666 -128.85513 0 545800 -128.85521 -128.85521 1.0769737 -0.33713002 1.6101285 1.9579227 -128.85521 0 545900 -128.85522 -128.85522 0.26146606 0.075709314 0.44254321 0.26614566 -128.85522 0 546000 -128.85522 -128.85522 -0.30603255 -1.1624987 0.5901722 -0.34577109 -128.85522 0 546100 -128.85522 -128.85522 -0.013606421 -0.33079383 0.34393464 -0.053960066 -128.85522 0 546200 -128.85522 -128.85522 0.0090073495 -0.017947956 0.0060567665 0.038913238 -128.85522 0 546300 -128.85522 -128.85522 0.0030465409 -0.0054704461 0.0066552192 0.0079548495 -128.85522 0 546400 -128.85522 -128.85522 0.00027920757 8.8077492e-05 0.00034510249 0.00040444273 -128.85522 0 546435 -128.85522 -128.85522 0.00037871652 0.00052030108 1.7177229e-05 0.00059867126 -128.85522 0 Loop time of 1.25197 on 1 procs for 829 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.847476688 -128.85521679 -128.85521679 Force two-norm initial, final = 1.28198 2.22444e-06 Force max component initial, final = 1.24744 1.67547e-06 Final line search alpha, max atom move = 1 1.67547e-06 Iterations, force evaluations = 829 1657 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95806 | 0.95806 | 0.95806 | 0.0 | 76.52 Neigh | 0.12682 | 0.12682 | 0.12682 | 0.0 | 10.13 Comm | 0.047029 | 0.047029 | 0.047029 | 0.0 | 3.76 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.02 Modify | 0.00093341 | 0.00093341 | 0.00093341 | 0.0 | 0.07 Other | | 0.1189 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48417 ave 48417 max 48417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48417 Ave neighs/atom = 417.388 Neighbor list builds = 142 Dangerous builds = 91 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 546435 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 546435 -128.8176 -128.8176 68.037661 15.706712 -16.833694 205.23996 -128.8176 0 546500 -128.81928 -128.81928 -0.83502011 3.12602 -2.5698658 -3.0612145 -128.81928 0 546600 -128.81933 -128.81933 0.21374691 -0.058367161 0.88175835 -0.18215045 -128.81933 0 546700 -128.81933 -128.81933 0.069863557 0.051235217 0.091924194 0.06643126 -128.81933 0 546800 -128.81933 -128.81933 -3.3532021e-05 -0.00026269603 0.00021176651 -4.9666544e-05 -128.81933 0 546900 -128.81933 -128.81933 3.0738709e-05 6.2201122e-05 2.4808933e-06 2.7534113e-05 -128.81933 0 547000 -128.81933 -128.81933 1.0568858e-06 -2.4197301e-06 -9.3059743e-07 6.520985e-06 -128.81933 0 547100 -128.81933 -128.81933 3.056971e-09 -6.3114593e-09 -2.239084e-08 3.7873212e-08 -128.81933 0 547150 -128.81933 -128.81933 2.2855094e-09 1.706835e-09 -6.0314079e-09 1.1181101e-08 -128.81933 0 Loop time of 1.02894 on 1 procs for 715 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.817601428 -128.819328213 -128.819328213 Force two-norm initial, final = 0.590923 3.78067e-11 Force max component initial, final = 0.574683 3.13071e-11 Final line search alpha, max atom move = 1 3.13071e-11 Iterations, force evaluations = 715 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82159 | 0.82159 | 0.82159 | 0.0 | 79.85 Neigh | 0.0676 | 0.0676 | 0.0676 | 0.0 | 6.57 Comm | 0.037668 | 0.037668 | 0.037668 | 0.0 | 3.66 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.02 Modify | 0.00076938 | 0.00076938 | 0.00076938 | 0.0 | 0.07 Other | | 0.1011 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48417 ave 48417 max 48417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48417 Ave neighs/atom = 417.388 Neighbor list builds = 74 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 547150 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 547150 -128.73878 -128.73878 145.20643 -34.3562 24.324179 445.65132 -128.73878 0 547200 -128.74605 -128.74605 -2.0100741 -3.6643161 -2.340586 -0.025320014 -128.74605 0 547300 -128.74634 -128.74634 -3.5018543 -2.0483189 -6.7162903 -1.7409538 -128.74634 0 547400 -128.74636 -128.74636 -0.015578805 -0.040894309 0.022733983 -0.028576089 -128.74636 0 547500 -128.74636 -128.74636 -0.053978473 0.051124628 -0.028182326 -0.18487772 -128.74636 0 547600 -128.74636 -128.74636 -0.15084258 -0.13908623 -0.16129591 -0.1521456 -128.74636 0 547700 -128.74636 -128.74636 -0.10732988 -0.090833098 -0.0797486 -0.15140793 -128.74636 0 547800 -128.74636 -128.74636 -0.063631266 -0.030210337 -0.058895598 -0.10178786 -128.74636 0 547900 -128.74636 -128.74636 -0.0016237005 -0.0024313123 -0.0013700111 -0.0010697782 -128.74636 0 548000 -128.74636 -128.74636 -4.1377277e-06 -2.0341121e-05 -0.00011107473 0.00011900267 -128.74636 0 548100 -128.74636 -128.74636 -1.168779e-06 -1.4181925e-06 -9.3214742e-07 -1.155997e-06 -128.74636 0 548200 -128.74636 -128.74636 7.8846936e-09 -9.1865019e-09 8.8778779e-08 -5.5938196e-08 -128.74636 0 548244 -128.74636 -128.74636 -2.3834895e-10 -8.7520423e-09 -4.7873462e-09 1.2824342e-08 -128.74636 0 Loop time of 1.64236 on 1 procs for 1094 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.738777934 -128.746358455 -128.746358455 Force two-norm initial, final = 1.28078 4.63676e-11 Force max component initial, final = 1.24812 3.59153e-11 Final line search alpha, max atom move = 1 3.59153e-11 Iterations, force evaluations = 1094 2188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2829 | 1.2829 | 1.2829 | 0.0 | 78.12 Neigh | 0.13616 | 0.13616 | 0.13616 | 0.0 | 8.29 Comm | 0.060817 | 0.060817 | 0.060817 | 0.0 | 3.70 Output | 0.00028396 | 0.00028396 | 0.00028396 | 0.0 | 0.02 Modify | 0.0012648 | 0.0012648 | 0.0012648 | 0.0 | 0.08 Other | | 0.1609 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48393 ave 48393 max 48393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48393 Ave neighs/atom = 417.181 Neighbor list builds = 134 Dangerous builds = 81 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 548244 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 548244 -128.67577 -128.67577 129.4993 -34.190502 23.61802 399.07038 -128.67577 0 548300 -128.68159 -128.68159 1.4369781 -0.64962398 -6.9590648 11.919623 -128.68159 0 548400 -128.68184 -128.68184 -0.21890378 0.4132411 -1.2719973 0.20204484 -128.68184 0 548500 -128.68184 -128.68184 0.22579552 0.28903701 -0.013174593 0.40152415 -128.68184 0 548600 -128.68184 -128.68184 0.35912752 0.11535671 0.63477997 0.32724587 -128.68184 0 548700 -128.68184 -128.68184 -1.7432858e-06 0.0046129593 -0.0035314996 -0.0010866895 -128.68184 0 548787 -128.68184 -128.68184 0.00038831989 -8.2419751e-05 0.00034170183 0.0009056776 -128.68184 0 Loop time of 0.84279 on 1 procs for 543 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.675766127 -128.681844911 -128.681844911 Force two-norm initial, final = 1.14801 3.49272e-06 Force max component initial, final = 1.11818 2.53763e-06 Final line search alpha, max atom move = 1 2.53763e-06 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62225 | 0.62225 | 0.62225 | 0.0 | 73.83 Neigh | 0.11016 | 0.11016 | 0.11016 | 0.0 | 13.07 Comm | 0.03247 | 0.03247 | 0.03247 | 0.0 | 3.85 Output | 0.00010157 | 0.00010157 | 0.00010157 | 0.0 | 0.01 Modify | 0.00061655 | 0.00061655 | 0.00061655 | 0.0 | 0.07 Other | | 0.07719 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48343 ave 48343 max 48343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48343 Ave neighs/atom = 416.75 Neighbor list builds = 118 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 548787 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 548787 -128.62264 -128.62264 111.70916 -30.929009 20.235142 345.82134 -128.62264 0 548800 -128.62625 -128.62625 -9.7386092 -8.3504288 -11.209964 -9.6554348 -128.62625 0 548900 -128.62712 -128.62712 -6.8025446 -8.1214954 -1.6276573 -10.658481 -128.62712 0 549000 -128.62714 -128.62714 0.89429691 0.9984639 1.0073725 0.67705436 -128.62714 0 549100 -128.62714 -128.62714 -0.029237877 -0.021817341 -0.024406267 -0.041490024 -128.62714 0 549200 -128.62714 -128.62714 -0.00072147826 -0.0029536733 -0.0010682259 0.0018574644 -128.62714 0 549213 -128.62714 -128.62714 0.025393562 0.0091866577 0.031707846 0.035286183 -128.62714 0 Loop time of 0.667267 on 1 procs for 426 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.622640304 -128.627140945 -128.627140945 Force two-norm initial, final = 0.994657 0.000136793 Force max component initial, final = 0.96939 9.89113e-05 Final line search alpha, max atom move = 1 9.89113e-05 Iterations, force evaluations = 426 852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47227 | 0.47227 | 0.47227 | 0.0 | 70.78 Neigh | 0.10988 | 0.10988 | 0.10988 | 0.0 | 16.47 Comm | 0.026713 | 0.026713 | 0.026713 | 0.0 | 4.00 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.02 Modify | 0.00048399 | 0.00048399 | 0.00048399 | 0.0 | 0.07 Other | | 0.05781 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48303 ave 48303 max 48303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48303 Ave neighs/atom = 416.405 Neighbor list builds = 130 Dangerous builds = 86 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 549213 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 549213 -128.57957 -128.57957 89.829755 -27.080947 15.942108 280.6281 -128.57957 0 549300 -128.58256 -128.58256 -11.30475 -11.903239 -16.305118 -5.7058932 -128.58256 0 549400 -128.58259 -128.58259 -1.2488497 -1.9235527 -1.8910497 0.068053329 -128.58259 0 549500 -128.5826 -128.5826 -0.052408485 -0.34145026 0.20481352 -0.020588722 -128.5826 0 549600 -128.5826 -128.5826 -0.0027804306 0.0042217806 -0.10848193 0.09591886 -128.5826 0 549700 -128.5826 -128.5826 0.00091750505 0.0069365237 0.0099351222 -0.014119131 -128.5826 0 549769 -128.5826 -128.5826 -1.1239651e-05 1.9737901e-05 2.3947207e-05 -7.7404061e-05 -128.5826 0 Loop time of 0.858959 on 1 procs for 556 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.579572774 -128.582595566 -128.582595566 Force two-norm initial, final = 0.8078 4.78195e-07 Force max component initial, final = 0.786937 2.17055e-07 Final line search alpha, max atom move = 1 2.17055e-07 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64704 | 0.64704 | 0.64704 | 0.0 | 75.33 Neigh | 0.097412 | 0.097412 | 0.097412 | 0.0 | 11.34 Comm | 0.032982 | 0.032982 | 0.032982 | 0.0 | 3.84 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.01 Modify | 0.00059247 | 0.00059247 | 0.00059247 | 0.0 | 0.07 Other | | 0.08082 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48319 ave 48319 max 48319 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48319 Ave neighs/atom = 416.543 Neighbor list builds = 102 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 549769 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 549769 -128.54638 -128.54638 68.990635 -21.635486 11.896391 216.711 -128.54638 0 549800 -128.54801 -128.54801 -3.2180823 5.8215165 -3.0723128 -12.403451 -128.54801 0 549900 -128.5482 -128.5482 -3.7709278 -2.4363583 -6.9606765 -1.9157486 -128.5482 0 550000 -128.5482 -128.5482 0.074644634 0.078452706 -0.096388268 0.24186946 -128.5482 0 550100 -128.5482 -128.5482 0.082635509 -0.095393298 0.19968614 0.14361368 -128.5482 0 550200 -128.5482 -128.5482 -0.0078589509 0.0005696558 -0.0066157845 -0.017530724 -128.5482 0 550300 -128.5482 -128.5482 0.0018925869 0.020894011 -0.0027407259 -0.012475525 -128.5482 0 550357 -128.5482 -128.5482 -0.00087375187 -0.00016447598 0.0012471002 -0.0037038798 -128.5482 0 Loop time of 0.872178 on 1 procs for 588 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.546379885 -128.548203842 -128.548203842 Force two-norm initial, final = 0.623949 3.20207e-05 Force max component initial, final = 0.607889 1.03896e-05 Final line search alpha, max atom move = 1 1.03896e-05 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66923 | 0.66923 | 0.66923 | 0.0 | 76.73 Neigh | 0.086715 | 0.086715 | 0.086715 | 0.0 | 9.94 Comm | 0.03292 | 0.03292 | 0.03292 | 0.0 | 3.77 Output | 0.00012851 | 0.00012851 | 0.00012851 | 0.0 | 0.01 Modify | 0.00062823 | 0.00062823 | 0.00062823 | 0.0 | 0.07 Other | | 0.08255 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48255 ave 48255 max 48255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48255 Ave neighs/atom = 415.991 Neighbor list builds = 94 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 550357 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 550357 -128.5229 -128.5229 47.469489 -18.563764 8.3198838 152.65235 -128.5229 0 550400 -128.52377 -128.52377 -8.4406553 -10.468704 -1.0059745 -13.847288 -128.52377 0 550500 -128.52382 -128.52382 1.135059 1.3824559 1.2168872 0.80583383 -128.52382 0 550600 -128.52382 -128.52382 -0.0068999773 -0.18287727 -0.24135677 0.40353411 -128.52382 0 550700 -128.52382 -128.52382 0.014019254 0.11368532 -0.18277236 0.1111448 -128.52382 0 550800 -128.52382 -128.52382 0.11312372 0.046037159 0.1733707 0.11996331 -128.52382 0 550885 -128.52382 -128.52382 0.0013322368 0.0034244467 0.0013379255 -0.0007656617 -128.52382 0 Loop time of 0.79655 on 1 procs for 528 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.522899446 -128.523820056 -128.523820056 Force two-norm initial, final = 0.440556 1.05532e-05 Force max component initial, final = 0.428305 9.61002e-06 Final line search alpha, max atom move = 1 9.61002e-06 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59964 | 0.59964 | 0.59964 | 0.0 | 75.28 Neigh | 0.09259 | 0.09259 | 0.09259 | 0.0 | 11.62 Comm | 0.03033 | 0.03033 | 0.03033 | 0.0 | 3.81 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.01 Modify | 0.00052142 | 0.00052142 | 0.00052142 | 0.0 | 0.07 Other | | 0.07336 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48231 ave 48231 max 48231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48231 Ave neighs/atom = 415.784 Neighbor list builds = 98 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 550885 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 550885 -128.50891 -128.50891 30.668273 -7.1149189 5.8928426 93.226895 -128.50891 0 550900 -128.50918 -128.50918 -8.550326 -12.746391 -10.996105 -1.9084817 -128.50918 0 551000 -128.50925 -128.50925 0.15575616 1.5727059 -1.2403333 0.13489588 -128.50925 0 551100 -128.50925 -128.50925 -0.029485316 -0.35388258 0.31627025 -0.050843615 -128.50925 0 551200 -128.50925 -128.50925 -0.0065589808 -0.010773186 -0.0022345404 -0.0066692161 -128.50925 0 551300 -128.50925 -128.50925 -0.029013498 -0.030231585 -0.046577016 -0.010231891 -128.50925 0 551400 -128.50925 -128.50925 -0.00046678881 -0.00041644111 -0.00031972597 -0.00066419935 -128.50925 0 551500 -128.50925 -128.50925 -5.5205501e-06 8.2085448e-06 1.2728014e-05 -3.749821e-05 -128.50925 0 551600 -128.50925 -128.50925 2.1369102e-05 2.4689412e-05 1.8280266e-05 2.1137627e-05 -128.50925 0 551700 -128.50925 -128.50925 -5.8446184e-08 -1.6357458e-07 -1.0512717e-07 9.3363201e-08 -128.50925 0 551739 -128.50925 -128.50925 -3.5279834e-09 -9.8596135e-09 9.9456076e-09 -1.0669944e-08 -128.50925 0 Loop time of 1.18263 on 1 procs for 854 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.508914966 -128.509253183 -128.509253183 Force two-norm initial, final = 0.267824 5.36785e-11 Force max component initial, final = 0.261617 2.99426e-11 Final line search alpha, max atom move = 1 2.99426e-11 Iterations, force evaluations = 854 1708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96699 | 0.96699 | 0.96699 | 0.0 | 81.77 Neigh | 0.05339 | 0.05339 | 0.05339 | 0.0 | 4.51 Comm | 0.043037 | 0.043037 | 0.043037 | 0.0 | 3.64 Output | 0.00023746 | 0.00023746 | 0.00023746 | 0.0 | 0.02 Modify | 0.00089002 | 0.00089002 | 0.00089002 | 0.0 | 0.08 Other | | 0.1181 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48287 ave 48287 max 48287 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48287 Ave neighs/atom = 416.267 Neighbor list builds = 60 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 551739 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 551739 -128.50432 -128.50432 9.9881446 -2.2971651 1.7569936 30.504605 -128.50432 0 551800 -128.50436 -128.50436 0.22775421 -0.13569045 0.47181785 0.34713521 -128.50436 0 551900 -128.50436 -128.50436 0.014631498 0.010358854 0.048742418 -0.015206777 -128.50436 0 552000 -128.50436 -128.50436 -0.020017937 -0.030425164 0.047496948 -0.077125595 -128.50436 0 552100 -128.50436 -128.50436 0.00047153231 0.040829085 0.036590195 -0.076004683 -128.50436 0 552182 -128.50436 -128.50436 0.00062541007 0.00061470062 0.00063886444 0.00062266515 -128.50436 0 Loop time of 0.614327 on 1 procs for 443 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.504318085 -128.504356023 -128.504356023 Force two-norm initial, final = 0.0876709 3.04749e-06 Force max component initial, final = 0.0856129 1.79307e-06 Final line search alpha, max atom move = 1 1.79307e-06 Iterations, force evaluations = 443 886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51302 | 0.51302 | 0.51302 | 0.0 | 83.51 Neigh | 0.016015 | 0.016015 | 0.016015 | 0.0 | 2.61 Comm | 0.021771 | 0.021771 | 0.021771 | 0.0 | 3.54 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.02 Modify | 0.00043845 | 0.00043845 | 0.00043845 | 0.0 | 0.07 Other | | 0.06298 | | | 10.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48263 ave 48263 max 48263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48263 Ave neighs/atom = 416.06 Neighbor list builds = 18 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 552182 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 552182 -128.50907 -128.50907 -9.0440097 3.2795197 -1.1493772 -29.262172 -128.50907 0 552200 -128.5091 -128.5091 0.63810716 0.13615842 1.0230643 0.75509874 -128.5091 0 552300 -128.50911 -128.50911 0.00080786272 -0.0073752444 0.041674958 -0.031876126 -128.50911 0 552400 -128.50911 -128.50911 -0.00042823117 0.00044915644 -0.002198085 0.00046423507 -128.50911 0 552500 -128.50911 -128.50911 0.0001333181 0.0001192632 -0.00013682097 0.00041751206 -128.50911 0 552527 -128.50911 -128.50911 -2.3147261e-05 -0.0007874398 -0.00049077599 0.001208774 -128.50911 0 Loop time of 0.484946 on 1 procs for 345 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.509073483 -128.5091074 -128.5091074 Force two-norm initial, final = 0.0842124 4.28967e-06 Force max component initial, final = 0.082129 3.39262e-06 Final line search alpha, max atom move = 1 3.39262e-06 Iterations, force evaluations = 345 690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39687 | 0.39687 | 0.39687 | 0.0 | 81.84 Neigh | 0.021911 | 0.021911 | 0.021911 | 0.0 | 4.52 Comm | 0.017349 | 0.017349 | 0.017349 | 0.0 | 3.58 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.02 Modify | 0.00042105 | 0.00042105 | 0.00042105 | 0.0 | 0.09 Other | | 0.04829 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48303 ave 48303 max 48303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48303 Ave neighs/atom = 416.405 Neighbor list builds = 26 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 552527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 552527 -128.52321 -128.52321 -27.238054 8.9802335 -4.7348376 -85.959559 -128.52321 0 552600 -128.52351 -128.52351 -0.33932744 -1.7582085 0.044842407 0.69538378 -128.52351 0 552700 -128.52352 -128.52352 -0.50763539 -0.34684689 -0.12453215 -1.0515272 -128.52352 0 552800 -128.52352 -128.52352 -0.0062760647 -0.016350737 0.15268202 -0.15515948 -128.52352 0 552900 -128.52352 -128.52352 -0.0042068417 -0.0016390128 -0.061765423 0.05078391 -128.52352 0 553000 -128.52352 -128.52352 -0.0003372165 -0.0005060614 -0.00056938732 6.3799215e-05 -128.52352 0 553100 -128.52352 -128.52352 7.0570426e-05 0.0012072024 -0.00056812844 -0.00042736266 -128.52352 0 553200 -128.52352 -128.52352 6.1157815e-06 5.2852121e-06 5.0707658e-06 7.9913665e-06 -128.52352 0 553300 -128.52352 -128.52352 9.4501406e-10 -5.0596777e-09 8.7342259e-09 -8.3950609e-10 -128.52352 0 553370 -128.52352 -128.52352 -5.0392108e-10 -1.1351339e-09 -2.6687612e-09 2.2921319e-09 -128.52352 0 Loop time of 1.16982 on 1 procs for 843 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.523210298 -128.52352143 -128.52352143 Force two-norm initial, final = 0.247601 1.25803e-11 Force max component initial, final = 0.241251 7.48933e-12 Final line search alpha, max atom move = 1 7.48933e-12 Iterations, force evaluations = 843 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96578 | 0.96578 | 0.96578 | 0.0 | 82.56 Neigh | 0.043374 | 0.043374 | 0.043374 | 0.0 | 3.71 Comm | 0.04173 | 0.04173 | 0.04173 | 0.0 | 3.57 Output | 0.00020266 | 0.00020266 | 0.00020266 | 0.0 | 0.02 Modify | 0.00090599 | 0.00090599 | 0.00090599 | 0.0 | 0.08 Other | | 0.1178 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48287 ave 48287 max 48287 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48287 Ave neighs/atom = 416.267 Neighbor list builds = 46 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 553370 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 553370 -128.54683 -128.54683 -44.656997 15.546173 -7.8105475 -141.70662 -128.54683 0 553400 -128.54762 -128.54762 -4.4771376 -5.5627961 -7.7541945 -0.11442213 -128.54762 0 553500 -128.54769 -128.54769 1.0567736 8.220015 0.60163548 -5.6513297 -128.54769 0 553600 -128.54769 -128.54769 0.0433485 0.024167242 0.05844106 0.047437198 -128.54769 0 553700 -128.54769 -128.54769 -0.038110694 -0.021558078 -0.065554624 -0.02721938 -128.54769 0 553800 -128.54769 -128.54769 -0.012593584 -0.026236844 -0.0082200166 -0.0033238927 -128.54769 0 553900 -128.54769 -128.54769 -0.02279677 -0.02178904 -0.015053556 -0.031547714 -128.54769 0 554000 -128.54769 -128.54769 -0.0020456332 0.00083821553 -0.0035506057 -0.0034245094 -128.54769 0 554100 -128.54769 -128.54769 -0.0031085279 -0.00097737454 -0.0056997153 -0.0026484937 -128.54769 0 554200 -128.54769 -128.54769 -8.840609e-06 2.5252006e-05 3.8526637e-05 -9.030047e-05 -128.54769 0 554300 -128.54769 -128.54769 7.1041369e-08 9.3664449e-08 7.7070915e-08 4.2388744e-08 -128.54769 0 554400 -128.54769 -128.54769 5.1747515e-10 1.1895966e-09 4.7747981e-10 -1.1465095e-10 -128.54769 0 554476 -128.54769 -128.54769 2.0567743e-10 -9.7565564e-10 4.2344942e-10 1.1692385e-09 -128.54769 0 Loop time of 1.61621 on 1 procs for 1106 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.546827231 -128.547690467 -128.547690467 Force two-norm initial, final = 0.408404 6.57386e-12 Force max component initial, final = 0.397667 3.2812e-12 Final line search alpha, max atom move = 1 3.2812e-12 Iterations, force evaluations = 1106 2212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2955 | 1.2955 | 1.2955 | 0.0 | 80.15 Neigh | 0.099778 | 0.099778 | 0.099778 | 0.0 | 6.17 Comm | 0.059105 | 0.059105 | 0.059105 | 0.0 | 3.66 Output | 0.00025344 | 0.00025344 | 0.00025344 | 0.0 | 0.02 Modify | 0.0011623 | 0.0011623 | 0.0011623 | 0.0 | 0.07 Other | | 0.1605 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48303 ave 48303 max 48303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48303 Ave neighs/atom = 416.405 Neighbor list builds = 112 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 554476 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 554476 -128.58014 -128.58014 -62.471336 19.021788 -10.542119 -195.89368 -128.58014 0 554500 -128.58161 -128.58161 -2.3935297 -1.3513481 -2.27203 -3.5572111 -128.58161 0 554600 -128.58181 -128.58181 -2.1891411 4.2522915 -4.1777879 -6.641927 -128.58181 0 554700 -128.58182 -128.58182 1.1220818 -0.11658411 1.8938676 1.5889619 -128.58182 0 554800 -128.58182 -128.58182 0.34449187 -0.21761299 1.2719007 -0.020812093 -128.58182 0 554900 -128.58182 -128.58182 0.12613095 0.18827581 0.032196598 0.15792045 -128.58182 0 555000 -128.58182 -128.58182 0.029377752 0.02843521 0.069801193 -0.010103146 -128.58182 0 555100 -128.58182 -128.58182 -0.060546061 -0.1094694 -0.017698311 -0.054470473 -128.58182 0 555200 -128.58182 -128.58182 -9.3348031e-05 -0.0053023103 0.037123438 -0.032101172 -128.58182 0 555300 -128.58182 -128.58182 7.8746168e-07 -1.7348739e-05 2.8405081e-05 -8.6939564e-06 -128.58182 0 555400 -128.58182 -128.58182 2.8187203e-10 2.1812067e-09 3.1580183e-10 -1.6513924e-09 -128.58182 0 555441 -128.58182 -128.58182 -9.3634052e-08 -1.5476734e-07 -4.6210181e-08 -7.9924635e-08 -128.58182 0 Loop time of 1.3567 on 1 procs for 965 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.580137245 -128.581821753 -128.581821753 Force two-norm initial, final = 0.563839 5.06214e-10 Force max component initial, final = 0.549635 4.34127e-10 Final line search alpha, max atom move = 1 4.34127e-10 Iterations, force evaluations = 965 1930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0928 | 1.0928 | 1.0928 | 0.0 | 80.55 Neigh | 0.079573 | 0.079573 | 0.079573 | 0.0 | 5.87 Comm | 0.050152 | 0.050152 | 0.050152 | 0.0 | 3.70 Output | 0.00022459 | 0.00022459 | 0.00022459 | 0.0 | 0.02 Modify | 0.0010276 | 0.0010276 | 0.0010276 | 0.0 | 0.08 Other | | 0.1329 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7447 ave 7447 max 7447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48359 ave 48359 max 48359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48359 Ave neighs/atom = 416.888 Neighbor list builds = 88 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 555441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 555441 -128.62335 -128.62335 -80.581144 22.79634 -15.107801 -249.43197 -128.62335 0 555500 -128.62602 -128.62602 3.6369477 18.823543 -11.568644 3.6559441 -128.62602 0 555600 -128.62612 -128.62612 -0.2133157 0.0041443884 -0.52057412 -0.12351737 -128.62612 0 555700 -128.62612 -128.62612 -0.1605472 -0.013314752 -0.54440405 0.076077197 -128.62612 0 555800 -128.62612 -128.62612 -0.080308529 0.075344523 -0.17966607 -0.13660404 -128.62612 0 555900 -128.62612 -128.62612 0.010731047 0.026312938 0.095572658 -0.089692454 -128.62612 0 556000 -128.62612 -128.62612 -0.013948709 -0.0084976572 -0.020967137 -0.012381332 -128.62612 0 556100 -128.62612 -128.62612 0.00069570496 0.0012174158 0.00071619507 0.00015350399 -128.62612 0 556200 -128.62612 -128.62612 -1.855294e-06 -1.7366453e-06 -8.9709748e-07 -2.9321392e-06 -128.62612 0 556300 -128.62612 -128.62612 -3.1059824e-10 -2.4863941e-09 -8.8007816e-10 2.4346775e-09 -128.62612 0 556333 -128.62612 -128.62612 1.1500778e-09 1.7388022e-09 1.2049775e-09 5.064537e-10 -128.62612 0 Loop time of 1.30521 on 1 procs for 892 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.623354567 -128.626121907 -128.626121907 Force two-norm initial, final = 0.717671 1.33102e-11 Force max component initial, final = 0.699682 4.87582e-12 Final line search alpha, max atom move = 1 4.87582e-12 Iterations, force evaluations = 892 1784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0344 | 1.0344 | 1.0344 | 0.0 | 79.25 Neigh | 0.094315 | 0.094315 | 0.094315 | 0.0 | 7.23 Comm | 0.047892 | 0.047892 | 0.047892 | 0.0 | 3.67 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.01 Modify | 0.00094938 | 0.00094938 | 0.00094938 | 0.0 | 0.07 Other | | 0.1275 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48383 ave 48383 max 48383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48383 Ave neighs/atom = 417.095 Neighbor list builds = 102 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 556333 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 556333 -128.67656 -128.67656 -96.438503 24.664664 -17.111729 -296.86844 -128.67656 0 556400 -128.68047 -128.68047 -4.8063986 -2.5366808 -5.9772563 -5.9052588 -128.68047 0 556500 -128.68061 -128.68061 -0.14084637 -0.26817967 0.044898539 -0.19925797 -128.68061 0 556600 -128.68061 -128.68061 -0.12326993 -0.097189012 -0.032046051 -0.24057474 -128.68061 0 556700 -128.68061 -128.68061 0.19530344 0.041362653 0.80893781 -0.26439013 -128.68061 0 556800 -128.68061 -128.68061 -0.001304806 0.0061945794 0.0008326014 -0.010941599 -128.68061 0 556900 -128.68061 -128.68061 0.00077687328 0.011494859 0.0026474026 -0.011811642 -128.68061 0 557000 -128.68061 -128.68061 0.00021231108 0.0022797058 -0.00013951096 -0.0015032615 -128.68061 0 557100 -128.68061 -128.68061 2.8874455e-07 6.5832569e-06 6.61251e-06 -1.2329533e-05 -128.68061 0 557106 -128.68061 -128.68061 3.2681123e-05 3.2986274e-05 3.3741242e-05 3.1315851e-05 -128.68061 0 Loop time of 1.15297 on 1 procs for 773 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.67655925 -128.680608914 -128.680608914 Force two-norm initial, final = 0.85357 1.58891e-07 Force max component initial, final = 0.832487 9.45865e-08 Final line search alpha, max atom move = 1 9.45865e-08 Iterations, force evaluations = 773 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88666 | 0.88666 | 0.88666 | 0.0 | 76.90 Neigh | 0.11429 | 0.11429 | 0.11429 | 0.0 | 9.91 Comm | 0.042937 | 0.042937 | 0.042937 | 0.0 | 3.72 Output | 0.00020742 | 0.00020742 | 0.00020742 | 0.0 | 0.02 Modify | 0.00080538 | 0.00080538 | 0.00080538 | 0.0 | 0.07 Other | | 0.1081 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48441 ave 48441 max 48441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48441 Ave neighs/atom = 417.595 Neighbor list builds = 126 Dangerous builds = 92 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 557106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 557106 -128.73946 -128.73946 -110.87193 26.738739 -19.857556 -339.49699 -128.73946 0 557200 -128.74477 -128.74477 1.404212 -2.9989435 4.3990241 2.8125554 -128.74477 0 557300 -128.74485 -128.74485 1.0081351 2.0063076 1.7365502 -0.71845256 -128.74485 0 557400 -128.74485 -128.74485 0.60010136 0.23098778 1.4325064 0.13680985 -128.74485 0 557500 -128.74486 -128.74486 0.31376433 0.48338308 -0.0075804368 0.46549033 -128.74486 0 557600 -128.74486 -128.74486 -0.0029706243 0.001603859 -0.0040533381 -0.0064623938 -128.74486 0 557700 -128.74486 -128.74486 0.029142748 0.07233376 -0.060953332 0.076047814 -128.74486 0 557800 -128.74486 -128.74486 -0.035302556 -0.047385881 0.011696644 -0.07021843 -128.74486 0 557824 -128.74486 -128.74486 -0.0032446585 -0.012839857 0.0024550134 0.00065086774 -128.74486 0 Loop time of 1.10675 on 1 procs for 718 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.739456545 -128.744856871 -128.744856871 Force two-norm initial, final = 0.975907 3.74919e-05 Force max component initial, final = 0.95167 3.59747e-05 Final line search alpha, max atom move = 1 3.59747e-05 Iterations, force evaluations = 718 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82115 | 0.82115 | 0.82115 | 0.0 | 74.19 Neigh | 0.14162 | 0.14162 | 0.14162 | 0.0 | 12.80 Comm | 0.042817 | 0.042817 | 0.042817 | 0.0 | 3.87 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.01 Modify | 0.00073266 | 0.00073266 | 0.00073266 | 0.0 | 0.07 Other | | 0.1003 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48406 ave 48406 max 48406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48406 Ave neighs/atom = 417.293 Neighbor list builds = 151 Dangerous builds = 100 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 557824 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 557824 -128.81082 -128.81082 -124.70356 24.686831 -21.890075 -376.90745 -128.81082 0 557900 -128.8173 -128.8173 5.8263184 10.266432 0.12894314 7.0835804 -128.8173 0 558000 -128.81751 -128.81751 -1.0186864 -1.5912769 -1.5556448 0.090862394 -128.81751 0 558100 -128.81752 -128.81752 -1.1337303 -0.82391945 0.99086964 -3.5681411 -128.81752 0 558200 -128.81752 -128.81752 -0.17678633 -0.53341532 0.096903801 -0.093847467 -128.81752 0 558300 -128.81752 -128.81752 -0.0055175169 -0.00035249014 -0.0093183718 -0.0068816888 -128.81752 0 558400 -128.81752 -128.81752 -8.5383641e-06 7.237663e-05 5.2871479e-05 -0.0001508632 -128.81752 0 558500 -128.81752 -128.81752 3.5930909e-05 1.4328519e-05 5.1559731e-05 4.1904478e-05 -128.81752 0 558600 -128.81752 -128.81752 -3.9995004e-09 -5.5547675e-09 -2.9620085e-09 -3.4817252e-09 -128.81752 0 558674 -128.81752 -128.81752 -1.9966692e-10 -4.2059186e-09 -3.5737041e-10 3.9642883e-09 -128.81752 0 Loop time of 1.27305 on 1 procs for 850 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.810818606 -128.817516535 -128.817516535 Force two-norm initial, final = 1.08201 1.69826e-11 Force max component initial, final = 1.05609 1.17784e-11 Final line search alpha, max atom move = 1 1.17784e-11 Iterations, force evaluations = 850 1700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97116 | 0.97116 | 0.97116 | 0.0 | 76.29 Neigh | 0.13483 | 0.13483 | 0.13483 | 0.0 | 10.59 Comm | 0.047826 | 0.047826 | 0.047826 | 0.0 | 3.76 Output | 0.00019336 | 0.00019336 | 0.00019336 | 0.0 | 0.02 Modify | 0.000916 | 0.000916 | 0.000916 | 0.0 | 0.07 Other | | 0.1181 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48419 ave 48419 max 48419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48419 Ave neighs/atom = 417.405 Neighbor list builds = 144 Dangerous builds = 101 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 558674 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 558674 -128.88814 -128.88814 -127.64685 23.854595 -19.899246 -386.89589 -128.88814 0 558700 -128.89479 -128.89479 -54.047346 -49.143147 1.7379463 -114.73684 -128.89479 0 558800 -128.89551 -128.89551 0.71096841 -2.4588258 3.6652007 0.92653032 -128.89551 0 558900 -128.89554 -128.89554 0.0080115046 -0.080745103 0.45262161 -0.347842 -128.89554 0 559000 -128.89555 -128.89555 0.16153243 -0.090864892 0.16031798 0.41514422 -128.89555 0 559100 -128.89555 -128.89555 -0.069552925 -0.081424784 -0.07499019 -0.0522438 -128.89555 0 559200 -128.89555 -128.89555 0.031731572 0.038433319 0.025783191 0.030978207 -128.89555 0 559300 -128.89555 -128.89555 -0.00212699 -0.0015257833 -0.0057375489 0.00088236224 -128.89555 0 559400 -128.89555 -128.89555 -0.00084529661 -0.0011554309 -0.0010806676 -0.00029979135 -128.89555 0 559461 -128.89555 -128.89555 3.0589799e-07 -4.4265032e-07 1.0234817e-06 3.3686258e-07 -128.89555 0 Loop time of 1.25487 on 1 procs for 787 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.888140613 -128.895546666 -128.895546666 Force two-norm initial, final = 1.1109 3.3286e-09 Force max component initial, final = 1.08358 2.8653e-09 Final line search alpha, max atom move = 1 2.8653e-09 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92832 | 0.92832 | 0.92832 | 0.0 | 73.98 Neigh | 0.16154 | 0.16154 | 0.16154 | 0.0 | 12.87 Comm | 0.048293 | 0.048293 | 0.048293 | 0.0 | 3.85 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.02 Modify | 0.00084543 | 0.00084543 | 0.00084543 | 0.0 | 0.07 Other | | 0.1157 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48451 ave 48451 max 48451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48451 Ave neighs/atom = 417.681 Neighbor list builds = 173 Dangerous builds = 120 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 559461 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 559461 -128.96622 -128.96622 -127.27075 15.998254 -17.189059 -380.62146 -128.96622 0 559500 -128.97296 -128.97296 -16.438333 -34.420906 4.7634159 -19.657509 -128.97296 0 559600 -128.97338 -128.97338 -1.553608 -2.6937642 0.66088613 -2.6279459 -128.97338 0 559700 -128.97341 -128.97341 0.62361019 0.30775971 1.1521572 0.41091366 -128.97341 0 559800 -128.97341 -128.97341 -0.056011796 -0.032779822 -0.088667806 -0.046587761 -128.97341 0 559900 -128.97341 -128.97341 0.021243431 0.053867343 0.0090023248 0.00086062523 -128.97341 0 560000 -128.97341 -128.97341 0.0041652544 -0.0090406389 0.0017447521 0.01979165 -128.97341 0 560100 -128.97341 -128.97341 0.0014454889 0.0012819145 0.0039251623 -0.00087061025 -128.97341 0 560200 -128.97341 -128.97341 3.0710623e-06 -3.3244747e-05 -3.3593171e-05 7.6051105e-05 -128.97341 0 560300 -128.97341 -128.97341 1.252082e-08 8.306694e-09 8.0546323e-09 2.1201134e-08 -128.97341 0 560344 -128.97341 -128.97341 4.3949916e-09 -3.4634739e-09 3.9588203e-09 1.2689629e-08 -128.97341 0 Loop time of 1.38358 on 1 procs for 883 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.966216318 -128.973410006 -128.973410006 Force two-norm initial, final = 1.09132 4.22959e-11 Force max component initial, final = 1.06551 3.55256e-11 Final line search alpha, max atom move = 1 3.55256e-11 Iterations, force evaluations = 883 1766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0074 | 1.0074 | 1.0074 | 0.0 | 72.81 Neigh | 0.19857 | 0.19857 | 0.19857 | 0.0 | 14.35 Comm | 0.053613 | 0.053613 | 0.053613 | 0.0 | 3.87 Output | 0.00021195 | 0.00021195 | 0.00021195 | 0.0 | 0.02 Modify | 0.00091982 | 0.00091982 | 0.00091982 | 0.0 | 0.07 Other | | 0.1228 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48451 ave 48451 max 48451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48451 Ave neighs/atom = 417.681 Neighbor list builds = 204 Dangerous builds = 146 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 560344 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 560344 -129.0367 -129.0367 -113.07738 6.2163513 -11.406445 -334.04204 -129.0367 0 560400 -129.042 -129.042 -3.6364859 -39.111035 28.479785 -0.27820677 -129.042 0 560500 -129.04225 -129.04225 -0.035523537 -0.1135746 -0.25326997 0.26027396 -129.04225 0 560600 -129.04225 -129.04225 0.092327239 0.74910255 0.94278773 -1.4149086 -129.04225 0 560700 -129.04225 -129.04225 0.089885925 0.15450044 0.038118069 0.077039265 -129.04225 0 560800 -129.04225 -129.04225 0.053900083 0.091806894 0.102737 -0.032843649 -129.04225 0 560900 -129.04225 -129.04225 -0.26527179 -0.20995689 -0.26381212 -0.32204637 -129.04225 0 561000 -129.04225 -129.04225 0.1952887 -0.016440307 0.76081925 -0.15851284 -129.04225 0 561100 -129.04225 -129.04225 -0.28757217 -0.36839923 -0.43653193 -0.057785355 -129.04225 0 561200 -129.04225 -129.04225 -0.0013984907 -0.014089374 0.0039249174 0.005968984 -129.04225 0 561300 -129.04225 -129.04225 -0.00097649017 0.007570255 -0.0044574841 -0.0060422413 -129.04225 0 561400 -129.04225 -129.04225 -1.3504372e-06 -3.4604015e-05 1.8158187e-05 1.2394516e-05 -129.04225 0 561500 -129.04225 -129.04225 -1.2664317e-06 1.8402558e-05 -9.2215779e-06 -1.2980276e-05 -129.04225 0 561600 -129.04225 -129.04225 -6.7985168e-10 2.109666e-09 1.1185547e-09 -5.2677757e-09 -129.04225 0 561639 -129.04225 -129.04225 4.3875078e-10 -1.2643227e-09 -3.7636255e-09 6.3442005e-09 -129.04225 0 Loop time of 1.86736 on 1 procs for 1295 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.03669659 -129.042254948 -129.042254948 Force two-norm initial, final = 0.956757 3.23774e-11 Force max component initial, final = 0.934691 1.77532e-11 Final line search alpha, max atom move = 1 1.77532e-11 Iterations, force evaluations = 1295 2590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4805 | 1.4805 | 1.4805 | 0.0 | 79.28 Neigh | 0.13756 | 0.13756 | 0.13756 | 0.0 | 7.37 Comm | 0.068216 | 0.068216 | 0.068216 | 0.0 | 3.65 Output | 0.00029206 | 0.00029206 | 0.00029206 | 0.0 | 0.02 Modify | 0.0013621 | 0.0013621 | 0.0013621 | 0.0 | 0.07 Other | | 0.1794 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48523 ave 48523 max 48523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48523 Ave neighs/atom = 418.302 Neighbor list builds = 152 Dangerous builds = 106 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 561639 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 561639 -129.08805 -129.08805 -80.776768 -4.298385 -1.9667335 -236.06519 -129.08805 0 561700 -129.09067 -129.09067 -3.8475988 -8.1341745 -9.5797855 6.1711637 -129.09067 0 561800 -129.09079 -129.09079 -0.50201924 -0.90578372 0.12507091 -0.72534492 -129.09079 0 561900 -129.0908 -129.0908 -0.0081206281 0.0042083802 -0.53500579 0.50643553 -129.0908 0 562000 -129.0908 -129.0908 0.012334825 0.056480312 0.00063899333 -0.02011483 -129.0908 0 562100 -129.0908 -129.0908 0.076188546 0.099398528 0.056836845 0.072330265 -129.0908 0 562200 -129.0908 -129.0908 -0.024195946 -0.028203633 -0.024696142 -0.019688063 -129.0908 0 562300 -129.0908 -129.0908 -0.00019002689 -0.00020772869 -0.00011647941 -0.00024587257 -129.0908 0 562382 -129.0908 -129.0908 -3.18025e-08 1.7867329e-06 -2.0170892e-06 1.3494875e-07 -129.0908 0 Loop time of 1.09943 on 1 procs for 743 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.088050449 -129.090797317 -129.090797317 Force two-norm initial, final = 0.675951 2.05295e-08 Force max component initial, final = 0.660287 5.64055e-09 Final line search alpha, max atom move = 1 5.64055e-09 Iterations, force evaluations = 743 1486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85338 | 0.85338 | 0.85338 | 0.0 | 77.62 Neigh | 0.099033 | 0.099033 | 0.099033 | 0.0 | 9.01 Comm | 0.041424 | 0.041424 | 0.041424 | 0.0 | 3.77 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.01 Modify | 0.000808 | 0.000808 | 0.000808 | 0.0 | 0.07 Other | | 0.1046 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7447 ave 7447 max 7447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48588 ave 48588 max 48588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48588 Ave neighs/atom = 418.862 Neighbor list builds = 104 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 562382 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 562382 -129.10866 -129.10866 -32.074508 -18.407278 12.604596 -90.420841 -129.10866 0 562400 -129.10899 -129.10899 0.22216077 4.4144041 -2.3567529 -1.3911689 -129.10899 0 562500 -129.10905 -129.10905 -1.0998351 -1.4603561 -0.29532312 -1.543826 -129.10905 0 562600 -129.10905 -129.10905 -0.0362628 0.18556716 -0.17835829 -0.11599727 -129.10905 0 562700 -129.10905 -129.10905 0.19404006 0.089719679 0.053249429 0.43915108 -129.10905 0 562800 -129.10905 -129.10905 -0.00063594859 -0.00058943856 -0.00016468693 -0.0011537203 -129.10905 0 562900 -129.10905 -129.10905 -8.8653775e-05 -0.001262904 0.0020654395 -0.0010684968 -129.10905 0 563000 -129.10905 -129.10905 -2.2700283e-05 -2.7204498e-05 -0.00038778937 0.00034689302 -129.10905 0 563024 -129.10905 -129.10905 -3.1478528e-06 -8.5605903e-05 4.8707378e-05 2.7454967e-05 -129.10905 0 Loop time of 0.923163 on 1 procs for 642 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.108662238 -129.109052351 -129.109052351 Force two-norm initial, final = 0.266303 2.9009e-07 Force max component initial, final = 0.252847 2.3936e-07 Final line search alpha, max atom move = 1 2.3936e-07 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72026 | 0.72026 | 0.72026 | 0.0 | 78.02 Neigh | 0.081074 | 0.081074 | 0.081074 | 0.0 | 8.78 Comm | 0.033804 | 0.033804 | 0.033804 | 0.0 | 3.66 Output | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 0.02 Modify | 0.00065517 | 0.00065517 | 0.00065517 | 0.0 | 0.07 Other | | 0.08722 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48596 ave 48596 max 48596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48596 Ave neighs/atom = 418.931 Neighbor list builds = 80 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 563024 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 563024 -129.09347 -129.09347 25.353261 -31.98103 29.144149 78.896666 -129.09347 0 563100 -129.09377 -129.09377 -15.080204 -18.20825 -9.7746882 -17.257674 -129.09377 0 563200 -129.09377 -129.09377 -0.0037531623 -0.054570619 -0.036131652 0.079442784 -129.09377 0 563300 -129.09377 -129.09377 -0.034017239 -0.041520632 -0.059839556 -0.00069152921 -129.09377 0 563400 -129.09377 -129.09377 0.024357026 0.023458053 0.032439882 0.017173142 -129.09377 0 563500 -129.09377 -129.09377 0.00024629184 -0.00035953238 0.00026463908 0.00083376883 -129.09377 0 563600 -129.09377 -129.09377 2.1745951e-05 4.3579895e-05 4.0633553e-05 -1.8975594e-05 -129.09377 0 563672 -129.09377 -129.09377 3.745606e-08 1.2237721e-07 -3.1723007e-08 2.1713971e-08 -129.09377 0 Loop time of 0.881143 on 1 procs for 648 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.093472264 -129.093770044 -129.093770044 Force two-norm initial, final = 0.256355 8.34056e-10 Force max component initial, final = 0.2206 3.42231e-10 Final line search alpha, max atom move = 1 3.42231e-10 Iterations, force evaluations = 648 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7294 | 0.7294 | 0.7294 | 0.0 | 82.78 Neigh | 0.032897 | 0.032897 | 0.032897 | 0.0 | 3.73 Comm | 0.03097 | 0.03097 | 0.03097 | 0.0 | 3.51 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.01 Modify | 0.00068355 | 0.00068355 | 0.00068355 | 0.0 | 0.08 Other | | 0.08707 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48540 ave 48540 max 48540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48540 Ave neighs/atom = 418.448 Neighbor list builds = 38 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 563672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 563672 -129.04831 -129.04831 77.988164 -42.183553 44.05514 232.0929 -129.04831 0 563700 -129.05045 -129.05045 -3.5146873 -15.13143 -9.5025761 14.089944 -129.05045 0 563800 -129.05065 -129.05065 -0.21498534 0.0017556875 -2.1812367 1.5345249 -129.05065 0 563900 -129.05067 -129.05067 0.062337604 -1.2147077 0.49076709 0.91095346 -129.05067 0 564000 -129.05067 -129.05067 0.12114817 0.13982841 0.080665758 0.14295035 -129.05067 0 564100 -129.05067 -129.05067 -0.093675288 -0.092816596 -0.03059964 -0.15760963 -129.05067 0 564200 -129.05067 -129.05067 -0.0018160531 0.0035674865 -0.0058736662 -0.0031419796 -129.05067 0 564300 -129.05067 -129.05067 -0.0028215725 -0.0042883532 -0.0064369516 0.0022605872 -129.05067 0 564304 -129.05067 -129.05067 -0.0018829346 -0.00065910684 -0.0085836584 0.0035939613 -129.05067 0 Loop time of 0.981514 on 1 procs for 632 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.04830978 -129.050670918 -129.050670918 Force two-norm initial, final = 0.686201 2.68994e-05 Force max component initial, final = 0.648996 2.40056e-05 Final line search alpha, max atom move = 1 2.40056e-05 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73161 | 0.73161 | 0.73161 | 0.0 | 74.54 Neigh | 0.12141 | 0.12141 | 0.12141 | 0.0 | 12.37 Comm | 0.037944 | 0.037944 | 0.037944 | 0.0 | 3.87 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.02 Modify | 0.00069404 | 0.00069404 | 0.00069404 | 0.0 | 0.07 Other | | 0.0897 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48516 ave 48516 max 48516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48516 Ave neighs/atom = 418.241 Neighbor list builds = 120 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 564304 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 564304 -128.98568 -128.98568 115.69932 -44.776199 50.497771 341.3764 -128.98568 0 564400 -128.99035 -128.99035 -0.88871181 -7.0921762 3.2793593 1.1466814 -128.99035 0 564500 -128.99042 -128.99042 8.1930934 9.7238121 5.1171949 9.7382731 -128.99042 0 564600 -128.99043 -128.99043 0.060459232 0.04959708 0.073286818 0.058493798 -128.99043 0 564700 -128.99043 -128.99043 -0.14234344 -0.14508171 -0.1693539 -0.11259472 -128.99043 0 564800 -128.99043 -128.99043 0.033968812 0.068070229 0.0059237201 0.027912487 -128.99043 0 564900 -128.99043 -128.99043 0.0272057 -0.011878228 0.079535981 0.013959346 -128.99043 0 564990 -128.99043 -128.99043 -0.0049515455 -0.013498932 0.0032773364 -0.0046330412 -128.99043 0 Loop time of 1.13992 on 1 procs for 686 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.98567545 -128.990426622 -128.990426622 Force two-norm initial, final = 0.99484 4.35483e-05 Force max component initial, final = 0.954797 3.77738e-05 Final line search alpha, max atom move = 1 3.77738e-05 Iterations, force evaluations = 686 1372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78999 | 0.78999 | 0.78999 | 0.0 | 69.30 Neigh | 0.20592 | 0.20592 | 0.20592 | 0.0 | 18.06 Comm | 0.045427 | 0.045427 | 0.045427 | 0.0 | 3.99 Output | 0.00013328 | 0.00013328 | 0.00013328 | 0.0 | 0.01 Modify | 0.00073957 | 0.00073957 | 0.00073957 | 0.0 | 0.06 Other | | 0.09771 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48420 ave 48420 max 48420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48420 Ave neighs/atom = 417.414 Neighbor list builds = 216 Dangerous builds = 153 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 564990 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 564990 -128.91779 -128.91779 127.17675 -51.064014 51.129319 381.46494 -128.91779 0 565000 -128.92213 -128.92213 -128.39496 -85.777711 -297.03247 -2.3747146 -128.92213 0 565100 -128.92361 -128.92361 3.8181236 -7.3292467 9.2036793 9.5799381 -128.92361 0 565200 -128.92367 -128.92367 -0.49585354 -0.61049811 -0.11270285 -0.76435966 -128.92367 0 565300 -128.92367 -128.92367 -0.15218634 -0.18356865 -0.1553226 -0.11766777 -128.92367 0 565400 -128.92367 -128.92367 0.068525001 0.03800448 0.069417691 0.098152833 -128.92367 0 565500 -128.92367 -128.92367 0.014571563 0.011643453 0.039782186 -0.0077109499 -128.92367 0 565600 -128.92367 -128.92367 -0.005663509 0.010592495 -0.0067262674 -0.020856755 -128.92367 0 565700 -128.92367 -128.92367 0.011982571 0.0014630481 0.011433783 0.023050881 -128.92367 0 565800 -128.92367 -128.92367 0.00025070109 0.00018484924 -0.0013047922 0.0018720462 -128.92367 0 565820 -128.92367 -128.92367 -0.0014938164 0.0014856435 -0.0019241896 -0.004042903 -128.92367 0 Loop time of 1.24064 on 1 procs for 830 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.917792845 -128.923674193 -128.923674193 Force two-norm initial, final = 1.11063 1.4157e-05 Force max component initial, final = 1.06728 1.13107e-05 Final line search alpha, max atom move = 1 1.13107e-05 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95612 | 0.95612 | 0.95612 | 0.0 | 77.07 Neigh | 0.11969 | 0.11969 | 0.11969 | 0.0 | 9.65 Comm | 0.046186 | 0.046186 | 0.046186 | 0.0 | 3.72 Output | 0.0002203 | 0.0002203 | 0.0002203 | 0.0 | 0.02 Modify | 0.00088024 | 0.00088024 | 0.00088024 | 0.0 | 0.07 Other | | 0.1175 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48408 ave 48408 max 48408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48408 Ave neighs/atom = 417.31 Neighbor list builds = 128 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 565820 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 565820 -128.85237 -128.85237 127.39278 -47.753943 47.740681 382.1916 -128.85237 0 565900 -128.85808 -128.85808 -1.9330927 1.3592374 -3.1931591 -3.9653566 -128.85808 0 566000 -128.85818 -128.85818 0.11765767 0.096575135 0.12569459 0.13070328 -128.85818 0 566100 -128.85818 -128.85818 0.013930129 -0.0049301968 -0.030893268 0.077613851 -128.85818 0 566200 -128.85818 -128.85818 -0.00038344643 0.053579346 -0.073578726 0.018849041 -128.85818 0 566300 -128.85818 -128.85818 0.0008429428 -5.1102346e-05 0.0014254174 0.0011545134 -128.85818 0 566400 -128.85818 -128.85818 -9.3585602e-07 8.9458455e-07 -4.7350724e-07 -3.2286454e-06 -128.85818 0 566500 -128.85818 -128.85818 -3.359699e-09 3.7106701e-10 -7.1633773e-09 -3.2867868e-09 -128.85818 0 566543 -128.85818 -128.85818 -7.4568281e-09 -1.0333332e-08 1.8065444e-09 -1.3843697e-08 -128.85818 0 Loop time of 1.08747 on 1 procs for 723 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.85237096 -128.858179026 -128.858179026 Force two-norm initial, final = 1.11012 4.87049e-11 Force max component initial, final = 1.06972 3.87453e-11 Final line search alpha, max atom move = 1 3.87453e-11 Iterations, force evaluations = 723 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81234 | 0.81234 | 0.81234 | 0.0 | 74.70 Neigh | 0.13479 | 0.13479 | 0.13479 | 0.0 | 12.39 Comm | 0.041311 | 0.041311 | 0.041311 | 0.0 | 3.80 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.01 Modify | 0.00075531 | 0.00075531 | 0.00075531 | 0.0 | 0.07 Other | | 0.09812 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48408 ave 48408 max 48408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48408 Ave neighs/atom = 417.31 Neighbor list builds = 140 Dangerous builds = 96 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 566543 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 566543 -128.79389 -128.79389 116.95752 -43.040762 41.843136 352.07018 -128.79389 0 566600 -128.79857 -128.79857 6.2192023 -4.3677599 -6.9176891 29.943056 -128.79857 0 566700 -128.79874 -128.79874 -0.41092951 -0.35406118 -0.59501564 -0.28371172 -128.79874 0 566800 -128.79875 -128.79875 0.034605589 0.33125407 0.02852918 -0.25596648 -128.79875 0 566900 -128.79875 -128.79875 -0.041203872 -0.016179414 -0.28047056 0.17303835 -128.79875 0 567000 -128.79875 -128.79875 0.010790787 0.018566764 0.0052380687 0.0085675283 -128.79875 0 567100 -128.79875 -128.79875 0.00019599071 -0.00024015157 0.00091610214 -8.7978441e-05 -128.79875 0 567196 -128.79875 -128.79875 0.00029190506 -0.00063455954 0.00085626139 0.00065401333 -128.79875 0 Loop time of 0.991642 on 1 procs for 653 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.793889136 -128.798749718 -128.798749718 Force two-norm initial, final = 1.02146 3.53596e-06 Force max component initial, final = 0.985797 2.39829e-06 Final line search alpha, max atom move = 1 2.39829e-06 Iterations, force evaluations = 653 1306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74291 | 0.74291 | 0.74291 | 0.0 | 74.92 Neigh | 0.11933 | 0.11933 | 0.11933 | 0.0 | 12.03 Comm | 0.037959 | 0.037959 | 0.037959 | 0.0 | 3.83 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.01 Modify | 0.000669 | 0.000669 | 0.000669 | 0.0 | 0.07 Other | | 0.09066 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48343 ave 48343 max 48343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48343 Ave neighs/atom = 416.75 Neighbor list builds = 132 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 567196 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 567196 -128.74423 -128.74423 100.65577 -36.688354 34.574961 304.08069 -128.74423 0 567200 -128.74474 -128.74474 -152.29174 -250.87621 -265.80201 59.803012 -128.74474 0 567300 -128.74782 -128.74782 -0.063535937 1.9469249 -5.0812559 2.9437232 -128.74782 0 567400 -128.74785 -128.74785 -0.3925096 -0.13124643 -0.62667066 -0.41961172 -128.74785 0 567500 -128.74785 -128.74785 0.016743686 -0.15720279 0.50585134 -0.29841749 -128.74785 0 567600 -128.74785 -128.74785 -0.29884732 0.41025076 -0.39496267 -0.91183004 -128.74785 0 567700 -128.74785 -128.74785 0.031800462 -0.073611542 -0.043010951 0.21202388 -128.74785 0 567800 -128.74785 -128.74785 0.0024795504 0.011159201 -0.0095689433 0.0058483939 -128.74785 0 567900 -128.74785 -128.74785 0.0045810019 -0.0091225511 -0.046487628 0.069353185 -128.74785 0 568000 -128.74785 -128.74785 -0.00031163946 -0.0043851285 -0.0020986526 0.0055488627 -128.74785 0 568091 -128.74785 -128.74785 9.3972152e-06 1.0125973e-05 7.6949123e-06 1.037076e-05 -128.74785 0 Loop time of 1.33214 on 1 procs for 895 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.744226534 -128.747850177 -128.747850177 Force two-norm initial, final = 0.881489 6.35959e-08 Force max component initial, final = 0.851738 2.90481e-08 Final line search alpha, max atom move = 1 2.90481e-08 Iterations, force evaluations = 895 1790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0463 | 1.0463 | 1.0463 | 0.0 | 78.54 Neigh | 0.10494 | 0.10494 | 0.10494 | 0.0 | 7.88 Comm | 0.049814 | 0.049814 | 0.049814 | 0.0 | 3.74 Output | 0.00020194 | 0.00020194 | 0.00020194 | 0.0 | 0.02 Modify | 0.00093317 | 0.00093317 | 0.00093317 | 0.0 | 0.07 Other | | 0.13 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7447 ave 7447 max 7447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48295 ave 48295 max 48295 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48295 Ave neighs/atom = 416.336 Neighbor list builds = 108 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 568091 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 568091 -128.70431 -128.70431 81.277003 -29.965387 27.490901 246.30549 -128.70431 0 568100 -128.70593 -128.70593 37.207354 71.257216 32.418265 7.9465812 -128.70593 0 568200 -128.70671 -128.70671 2.7169154 -0.61003177 3.8617563 4.8990217 -128.70671 0 568300 -128.70671 -128.70671 -0.58481772 -0.67477771 -0.52656935 -0.55310609 -128.70671 0 568400 -128.70671 -128.70671 0.38989568 0.079248489 0.51716045 0.5732781 -128.70671 0 568500 -128.70671 -128.70671 -0.041998471 -0.073724138 -0.09087785 0.038606574 -128.70671 0 568600 -128.70671 -128.70671 8.3341508e-05 0.0039989617 0.0012046193 -0.0049535565 -128.70671 0 568700 -128.70671 -128.70671 0.00030028816 -0.00079527286 0.00098791745 0.00070821989 -128.70671 0 568800 -128.70671 -128.70671 1.5090067e-08 4.6265845e-07 2.784616e-07 -6.9584986e-07 -128.70671 0 568891 -128.70671 -128.70671 7.5968597e-09 7.1418968e-09 4.7109149e-09 1.0937768e-08 -128.70671 0 Loop time of 1.13848 on 1 procs for 800 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.704314183 -128.706710875 -128.706710875 Force two-norm initial, final = 0.713947 4.59304e-11 Force max component initial, final = 0.690131 3.06465e-11 Final line search alpha, max atom move = 1 3.06465e-11 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91409 | 0.91409 | 0.91409 | 0.0 | 80.29 Neigh | 0.070744 | 0.070744 | 0.070744 | 0.0 | 6.21 Comm | 0.041259 | 0.041259 | 0.041259 | 0.0 | 3.62 Output | 0.00017667 | 0.00017667 | 0.00017667 | 0.0 | 0.02 Modify | 0.00084162 | 0.00084162 | 0.00084162 | 0.0 | 0.07 Other | | 0.1114 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48319 ave 48319 max 48319 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48319 Ave neighs/atom = 416.543 Neighbor list builds = 78 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 568891 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 568891 -128.67436 -128.67436 60.582533 -23.41347 20.126846 185.03422 -128.67436 0 568900 -128.67529 -128.67529 31.455451 57.237205 25.967838 11.161311 -128.67529 0 569000 -128.67572 -128.67572 0.65643944 0.65264214 0.58272981 0.73394638 -128.67572 0 569100 -128.67573 -128.67573 -0.65376855 -0.75197567 -0.46939263 -0.73993735 -128.67573 0 569200 -128.67573 -128.67573 -0.036172439 -0.092039214 -0.036537117 0.020059014 -128.67573 0 569300 -128.67573 -128.67573 -0.02346137 0.001330437 0.016001655 -0.087716202 -128.67573 0 569400 -128.67573 -128.67573 -0.0035768183 0.0023786105 -0.011012712 -0.0020963529 -128.67573 0 569500 -128.67573 -128.67573 -0.0016291344 -0.0014505508 -0.0030560542 -0.00038079834 -128.67573 0 569600 -128.67573 -128.67573 -1.6170095e-05 -4.7045302e-05 -0.00037197634 0.00037051135 -128.67573 0 569700 -128.67573 -128.67573 5.6892853e-08 8.9399228e-07 7.0451512e-07 -1.4278288e-06 -128.67573 0 569783 -128.67573 -128.67573 5.8698118e-08 5.487975e-08 4.5989899e-08 7.5224704e-08 -128.67573 0 Loop time of 1.31787 on 1 procs for 892 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.674364897 -128.67573143 -128.67573143 Force two-norm initial, final = 0.536483 3.03535e-10 Force max component initial, final = 0.518593 2.1083e-10 Final line search alpha, max atom move = 1 2.1083e-10 Iterations, force evaluations = 892 1784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0401 | 1.0401 | 1.0401 | 0.0 | 78.92 Neigh | 0.10037 | 0.10037 | 0.10037 | 0.0 | 7.62 Comm | 0.048361 | 0.048361 | 0.048361 | 0.0 | 3.67 Output | 0.00021291 | 0.00021291 | 0.00021291 | 0.0 | 0.02 Modify | 0.00095725 | 0.00095725 | 0.00095725 | 0.0 | 0.07 Other | | 0.1279 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48327 ave 48327 max 48327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48327 Ave neighs/atom = 416.612 Neighbor list builds = 100 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 569783 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 569783 -128.65451 -128.65451 41.569155 -17.01199 14.150099 127.56936 -128.65451 0 569800 -128.65504 -128.65504 -13.259249 -10.597597 -1.5016798 -27.678469 -128.65504 0 569900 -128.65512 -128.65512 -0.54556629 -0.22949495 0.14046412 -1.547668 -128.65512 0 570000 -128.65513 -128.65513 -0.1310776 -0.13832829 -0.14850304 -0.10640146 -128.65513 0 570100 -128.65513 -128.65513 -0.016967476 -0.13280748 0.041561442 0.040343611 -128.65513 0 570200 -128.65513 -128.65513 0.0015217618 -0.0022838572 -0.0054964144 0.012345557 -128.65513 0 570289 -128.65513 -128.65513 0.0017830547 0.0023455609 0.0025862727 0.0004173305 -128.65513 0 Loop time of 0.757541 on 1 procs for 506 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.654505572 -128.655128643 -128.655128643 Force two-norm initial, final = 0.369754 1.03076e-05 Force max component initial, final = 0.357611 7.25095e-06 Final line search alpha, max atom move = 1 7.25095e-06 Iterations, force evaluations = 506 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58144 | 0.58144 | 0.58144 | 0.0 | 76.75 Neigh | 0.075745 | 0.075745 | 0.075745 | 0.0 | 10.00 Comm | 0.02868 | 0.02868 | 0.02868 | 0.0 | 3.79 Output | 0.00012827 | 0.00012827 | 0.00012827 | 0.0 | 0.02 Modify | 0.00051808 | 0.00051808 | 0.00051808 | 0.0 | 0.07 Other | | 0.07103 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48351 ave 48351 max 48351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48351 Ave neighs/atom = 416.819 Neighbor list builds = 82 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 570289 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 570289 -128.64469 -128.64469 20.607278 -5.3220137 5.7268303 61.417016 -128.64469 0 570300 -128.64482 -128.64482 -3.8615881 -8.6617152 -7.8536153 4.9305662 -128.64482 0 570400 -128.64485 -128.64485 0.48273595 0.16792238 3.0931269 -1.8128414 -128.64485 0 570500 -128.64485 -128.64485 -0.16865775 0.020989784 -0.27689295 -0.25007008 -128.64485 0 570600 -128.64485 -128.64485 -0.00039376812 0.0022074032 -0.001915534 -0.0014731735 -128.64485 0 570700 -128.64485 -128.64485 3.258329e-06 -5.754024e-06 -1.3879947e-05 2.9408958e-05 -128.64485 0 570773 -128.64485 -128.64485 -7.2116611e-08 -4.5902227e-08 -1.1012966e-07 -6.031795e-08 -128.64485 0 Loop time of 0.721557 on 1 procs for 484 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.644694192 -128.644849592 -128.644849592 Force two-norm initial, final = 0.17707 3.75609e-10 Force max component initial, final = 0.172193 3.08788e-10 Final line search alpha, max atom move = 1 3.08788e-10 Iterations, force evaluations = 484 968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57514 | 0.57514 | 0.57514 | 0.0 | 79.71 Neigh | 0.047444 | 0.047444 | 0.047444 | 0.0 | 6.58 Comm | 0.026452 | 0.026452 | 0.026452 | 0.0 | 3.67 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.02 Modify | 0.00053668 | 0.00053668 | 0.00053668 | 0.0 | 0.07 Other | | 0.07186 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48343 ave 48343 max 48343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48343 Ave neighs/atom = 416.75 Neighbor list builds = 50 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 570773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 570773 -128.64484 -128.64484 -1.7353097 -1.4111331 -2.0757651 -1.7190311 -128.64484 0 570800 -128.64484 -128.64484 0.025479294 0.056603627 0.01156756 0.0082666942 -128.64484 0 570900 -128.64484 -128.64484 -0.0039808695 -0.00076088261 -0.0053462391 -0.0058354869 -128.64484 0 571000 -128.64484 -128.64484 -0.001137837 -0.0015516902 -0.0015355804 -0.00032624032 -128.64484 0 571068 -128.64484 -128.64484 -7.1969984e-05 -0.00015695493 1.8427962e-05 -7.7382984e-05 -128.64484 0 Loop time of 0.356626 on 1 procs for 295 steps with 116 atoms 100.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.644835373 -128.644835415 -128.644835415 Force two-norm initial, final = 0.00853409 5.01468e-07 Force max component initial, final = 0.00582019 4.4008e-07 Final line search alpha, max atom move = 1 4.4008e-07 Iterations, force evaluations = 295 590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30841 | 0.30841 | 0.30841 | 0.0 | 86.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012237 | 0.012237 | 0.012237 | 0.0 | 3.43 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.02 Modify | 0.00028563 | 0.00028563 | 0.00028563 | 0.0 | 0.08 Other | | 0.03563 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48359 ave 48359 max 48359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48359 Ave neighs/atom = 416.888 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 571068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 571068 -128.65498 -128.65498 -19.498897 8.6265531 -7.3885802 -59.734663 -128.65498 0 571100 -128.65512 -128.65512 7.4075862 11.086762 -0.3669805 11.502977 -128.65512 0 571200 -128.65513 -128.65513 0.29380824 0.31697858 -0.35058358 0.91502973 -128.65513 0 571300 -128.65513 -128.65513 0.05516493 -0.015771466 0.17094587 0.010320389 -128.65513 0 571400 -128.65513 -128.65513 -0.062337549 -0.059503263 -0.23247882 0.10496943 -128.65513 0 571500 -128.65513 -128.65513 0.00024813194 -0.0043740045 0.0037536473 0.001364753 -128.65513 0 571600 -128.65513 -128.65513 -3.8718316e-05 -3.5212882e-06 -7.2351573e-05 -4.0282086e-05 -128.65513 0 571700 -128.65513 -128.65513 -6.5793586e-08 -2.0363603e-07 1.0289497e-07 -9.6639697e-08 -128.65513 0 571800 -128.65513 -128.65513 -6.1470623e-09 -1.3006895e-08 4.8888132e-10 -5.9231732e-09 -128.65513 0 571857 -128.65513 -128.65513 3.1485782e-09 2.3943516e-09 2.8946324e-09 4.1567505e-09 -128.65513 0 Loop time of 1.10231 on 1 procs for 789 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.654984364 -128.655131538 -128.655131538 Force two-norm initial, final = 0.173726 2.05934e-11 Force max component initial, final = 0.167488 1.1655e-11 Final line search alpha, max atom move = 1 1.1655e-11 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91496 | 0.91496 | 0.91496 | 0.0 | 83.00 Neigh | 0.034467 | 0.034467 | 0.034467 | 0.0 | 3.13 Comm | 0.039281 | 0.039281 | 0.039281 | 0.0 | 3.56 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.01 Modify | 0.00081015 | 0.00081015 | 0.00081015 | 0.0 | 0.07 Other | | 0.1126 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48359 ave 48359 max 48359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48359 Ave neighs/atom = 416.888 Neighbor list builds = 38 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 571857 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 571857 -128.67514 -128.67514 -38.921828 15.339642 -12.71916 -119.38597 -128.67514 0 571900 -128.67569 -128.67569 9.3284629 -0.76411063 8.0268073 20.722692 -128.67569 0 572000 -128.67573 -128.67573 -3.7358425 -2.3319579 -6.6100717 -2.2654979 -128.67573 0 572100 -128.67573 -128.67573 0.002733709 0.0098143764 0.0081204807 -0.0097337302 -128.67573 0 572200 -128.67573 -128.67573 -0.0019180239 -0.0058239341 0.002302593 -0.0022327305 -128.67573 0 572270 -128.67573 -128.67573 -4.4022079e-05 -0.00017384912 0.00012086881 -7.9085924e-05 -128.67573 0 Loop time of 0.65283 on 1 procs for 413 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.675142966 -128.675731712 -128.675731712 Force two-norm initial, final = 0.345734 3.50599e-06 Force max component initial, final = 0.334718 7.92319e-07 Final line search alpha, max atom move = 1 7.92319e-07 Iterations, force evaluations = 413 825 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4821 | 0.4821 | 0.4821 | 0.0 | 73.85 Neigh | 0.084853 | 0.084853 | 0.084853 | 0.0 | 13.00 Comm | 0.025169 | 0.025169 | 0.025169 | 0.0 | 3.86 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.01 Modify | 0.00047755 | 0.00047755 | 0.00047755 | 0.0 | 0.07 Other | | 0.06014 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48419 ave 48419 max 48419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48419 Ave neighs/atom = 417.405 Neighbor list builds = 92 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 572270 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 572270 -128.70535 -128.70535 -55.825421 21.163947 -18.230873 -170.40934 -128.70535 0 572300 -128.7065 -128.7065 -0.044250299 -4.6214445 5.2341978 -0.7455043 -128.7065 0 572400 -128.70662 -128.70662 -2.3686045 1.8500379 -4.36274 -4.5931115 -128.70662 0 572500 -128.70663 -128.70663 0.14251171 0.064434908 0.072675844 0.29042437 -128.70663 0 572600 -128.70663 -128.70663 0.10254704 0.13075292 0.086937223 0.089950982 -128.70663 0 572700 -128.70663 -128.70663 -0.0028651434 0.011279532 -0.012937754 -0.0069372085 -128.70663 0 572766 -128.70663 -128.70663 6.6955211e-05 0.0017473227 -0.0001462696 -0.0014001874 -128.70663 0 Loop time of 0.785116 on 1 procs for 496 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.705348088 -128.706629997 -128.706629997 Force two-norm initial, final = 0.493831 8.00233e-06 Force max component initial, final = 0.477703 4.89708e-06 Final line search alpha, max atom move = 1 4.89708e-06 Iterations, force evaluations = 496 992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57483 | 0.57483 | 0.57483 | 0.0 | 73.22 Neigh | 0.1074 | 0.1074 | 0.1074 | 0.0 | 13.68 Comm | 0.030522 | 0.030522 | 0.030522 | 0.0 | 3.89 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.01 Modify | 0.00052571 | 0.00052571 | 0.00052571 | 0.0 | 0.07 Other | | 0.07173 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48453 ave 48453 max 48453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48453 Ave neighs/atom = 417.698 Neighbor list builds = 117 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 572766 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 572766 -128.74549 -128.74549 -74.00382 24.998085 -24.788732 -222.22081 -128.74549 0 572800 -128.74751 -128.74751 -5.0214487 -21.139416 9.2780987 -3.2030284 -128.74751 0 572900 -128.74768 -128.74768 1.4211224 4.7457556 1.0405691 -1.5229577 -128.74768 0 573000 -128.74771 -128.74771 1.8809578 -0.56189922 0.65782493 5.5469476 -128.74771 0 573100 -128.74771 -128.74771 0.11902151 0.25222585 0.39328775 -0.28844906 -128.74771 0 573200 -128.74771 -128.74771 0.011737406 0.0037177715 0.00017508452 0.031319362 -128.74771 0 573221 -128.74771 -128.74771 -0.00081726402 0.0021804081 -0.0046272615 -4.9386931e-06 -128.74771 0 Loop time of 0.831346 on 1 procs for 455 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.745491573 -128.747714338 -128.747714338 Force two-norm initial, final = 0.643413 2.72532e-05 Force max component initial, final = 0.622817 1.29656e-05 Final line search alpha, max atom move = 1 1.29656e-05 Iterations, force evaluations = 455 910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52687 | 0.52687 | 0.52687 | 0.0 | 63.38 Neigh | 0.20334 | 0.20334 | 0.20334 | 0.0 | 24.46 Comm | 0.034909 | 0.034909 | 0.034909 | 0.0 | 4.20 Output | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 | 0.0 | 0.01 Modify | 0.00050116 | 0.00050116 | 0.00050116 | 0.0 | 0.06 Other | | 0.06563 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48469 ave 48469 max 48469 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48469 Ave neighs/atom = 417.836 Neighbor list builds = 215 Dangerous builds = 156 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 573221 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 573221 -128.79528 -128.79528 -86.98047 33.384329 -28.283812 -266.04193 -128.79528 0 573300 -128.79844 -128.79844 2.1325493 -6.4583441 7.318755 5.5372368 -128.79844 0 573400 -128.79855 -128.79855 -3.5841062 1.159333 0.32219284 -12.233845 -128.79855 0 573500 -128.79856 -128.79856 -0.28318386 -0.68807237 0.050367128 -0.21184633 -128.79856 0 573600 -128.79857 -128.79857 0.11721897 0.17492707 0.30928297 -0.13255315 -128.79857 0 573700 -128.79857 -128.79857 -0.077985999 -0.082765939 -0.1770275 0.025835441 -128.79857 0 573800 -128.79857 -128.79857 -0.0051374461 0.0080883074 -0.037041642 0.013540996 -128.79857 0 573900 -128.79857 -128.79857 0.051216719 0.036029934 0.080221717 0.037398506 -128.79857 0 574000 -128.79857 -128.79857 -3.6196098e-06 -8.8773538e-07 -0.0010653028 0.0010553317 -128.79857 0 574100 -128.79857 -128.79857 -1.407578e-05 0.00010095001 -0.00020966852 6.6491177e-05 -128.79857 0 574200 -128.79857 -128.79857 -1.41597e-07 1.5499124e-07 -5.1656581e-07 -6.321642e-08 -128.79857 0 574300 -128.79857 -128.79857 5.1931011e-10 1.8234726e-12 1.8637347e-09 -3.076278e-10 -128.79857 0 574314 -128.79857 -128.79857 1.6798471e-08 1.6692312e-08 2.2966381e-08 1.0736719e-08 -128.79857 0 Loop time of 1.57966 on 1 procs for 1093 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.795275777 -128.798565248 -128.798565248 Force two-norm initial, final = 0.771227 8.56957e-11 Force max component initial, final = 0.745432 6.43322e-11 Final line search alpha, max atom move = 1 6.43322e-11 Iterations, force evaluations = 1093 2186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.216 | 1.216 | 1.216 | 0.0 | 76.98 Neigh | 0.15574 | 0.15574 | 0.15574 | 0.0 | 9.86 Comm | 0.059366 | 0.059366 | 0.059366 | 0.0 | 3.76 Output | 0.00022745 | 0.00022745 | 0.00022745 | 0.0 | 0.01 Modify | 0.0011144 | 0.0011144 | 0.0011144 | 0.0 | 0.07 Other | | 0.1472 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48485 ave 48485 max 48485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48485 Ave neighs/atom = 417.974 Neighbor list builds = 170 Dangerous builds = 119 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 574314 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 574314 -128.85359 -128.85359 -100.6393 36.870569 -34.168758 -304.6197 -128.85359 0 574400 -128.85789 -128.85789 -1.0210067 0.16192522 -8.5757134 5.3507681 -128.85789 0 574500 -128.85797 -128.85797 -0.081432982 -0.15413479 -0.056905897 -0.033258255 -128.85797 0 574600 -128.85798 -128.85798 0.082844093 -0.080157914 0.13244958 0.19624062 -128.85798 0 574700 -128.85798 -128.85798 -0.014105097 -0.021209067 -0.02194331 0.00083708686 -128.85798 0 574800 -128.85798 -128.85798 -0.010199235 -0.0022695336 -0.0037520552 -0.024576117 -128.85798 0 574885 -128.85798 -128.85798 0.0086668843 0.013996046 0.019803114 -0.0077985071 -128.85798 0 Loop time of 0.892384 on 1 procs for 571 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.853594495 -128.857976262 -128.857976262 Force two-norm initial, final = 0.883021 8.29929e-05 Force max component initial, final = 0.853253 5.54519e-05 Final line search alpha, max atom move = 1 5.54519e-05 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66342 | 0.66342 | 0.66342 | 0.0 | 74.34 Neigh | 0.111 | 0.111 | 0.111 | 0.0 | 12.44 Comm | 0.034263 | 0.034263 | 0.034263 | 0.0 | 3.84 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.01 Modify | 0.00063396 | 0.00063396 | 0.00063396 | 0.0 | 0.07 Other | | 0.08296 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48493 ave 48493 max 48493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48493 Ave neighs/atom = 418.043 Neighbor list builds = 116 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 574885 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 574885 -128.91823 -128.91823 -111.27942 38.489461 -40.102937 -332.22478 -128.91823 0 574900 -128.92248 -128.92248 -5.7509249 -1.2626982 -1.0119475 -14.978129 -128.92248 0 575000 -128.9234 -128.9234 1.5506835 2.8835766 2.5187722 -0.75029837 -128.9234 0 575100 -128.92346 -128.92346 -0.41638172 -1.9239656 -0.32268935 0.9975098 -128.92346 0 575200 -128.92346 -128.92346 -0.22268575 -0.220052 -0.20240633 -0.24559891 -128.92346 0 575300 -128.92346 -128.92346 0.054686238 0.085209081 0.022917767 0.055931867 -128.92346 0 575400 -128.92346 -128.92346 -0.025148062 -0.025696452 -0.014591191 -0.035156542 -128.92346 0 575500 -128.92346 -128.92346 -0.0036799534 -0.025916587 -0.0017190348 0.016595762 -128.92346 0 575600 -128.92346 -128.92346 0.00063042325 0.0041056086 -0.0029698709 0.00075553207 -128.92346 0 575700 -128.92346 -128.92346 2.9430228e-05 2.2166338e-05 4.9411096e-05 1.6713251e-05 -128.92346 0 575800 -128.92346 -128.92346 2.5246044e-07 1.4165049e-07 1.6433277e-07 4.5139807e-07 -128.92346 0 575852 -128.92346 -128.92346 5.6141176e-08 6.7940298e-08 6.3205563e-08 3.7277665e-08 -128.92346 0 Loop time of 1.47004 on 1 procs for 967 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.91823119 -128.92346276 -128.92346276 Force two-norm initial, final = 0.962971 2.83836e-10 Force max component initial, final = 0.930239 1.90139e-10 Final line search alpha, max atom move = 1 1.90139e-10 Iterations, force evaluations = 967 1934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.109 | 1.109 | 1.109 | 0.0 | 75.44 Neigh | 0.16826 | 0.16826 | 0.16826 | 0.0 | 11.45 Comm | 0.055992 | 0.055992 | 0.055992 | 0.0 | 3.81 Output | 0.0002079 | 0.0002079 | 0.0002079 | 0.0 | 0.01 Modify | 0.00098586 | 0.00098586 | 0.00098586 | 0.0 | 0.07 Other | | 0.1356 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48493 ave 48493 max 48493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48493 Ave neighs/atom = 418.043 Neighbor list builds = 188 Dangerous builds = 127 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 575852 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 575852 -128.98498 -128.98498 -110.73999 40.357966 -43.131906 -329.44603 -128.98498 0 575900 -128.9899 -128.9899 4.3902057 -4.9691488 3.4926569 14.647109 -128.9899 0 576000 -128.99028 -128.99028 -4.1896206 0.75116143 -5.0416499 -8.2783732 -128.99028 0 576100 -128.99029 -128.99029 -0.18600879 0.10400697 -0.0080878262 -0.65394553 -128.99029 0 576200 -128.99029 -128.99029 0.037432197 0.13766623 -0.0633223 0.037952662 -128.99029 0 576300 -128.99029 -128.99029 0.043682959 0.061078458 0.059380382 0.010590037 -128.99029 0 576400 -128.99029 -128.99029 0.0098576557 -0.019018372 0.029985146 0.018606193 -128.99029 0 576500 -128.99029 -128.99029 0.00064028276 0.0016620377 -0.00043801338 0.00069682399 -128.99029 0 576600 -128.99029 -128.99029 -1.9792111e-05 0.0010868331 -0.0011367124 -9.4969959e-06 -128.99029 0 576677 -128.99029 -128.99029 3.1138078e-07 1.1688259e-09 5.9482975e-07 3.3814377e-07 -128.99029 0 Loop time of 1.24046 on 1 procs for 825 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -128.984980331 -128.99028978 -128.99028978 Force two-norm initial, final = 0.95724 8.17081e-09 Force max component initial, final = 0.922094 1.67237e-09 Final line search alpha, max atom move = 0.5 8.36183e-10 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93116 | 0.93116 | 0.93116 | 0.0 | 75.07 Neigh | 0.14701 | 0.14701 | 0.14701 | 0.0 | 11.85 Comm | 0.047404 | 0.047404 | 0.047404 | 0.0 | 3.82 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.01 Modify | 0.00084448 | 0.00084448 | 0.00084448 | 0.0 | 0.07 Other | | 0.1139 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48493 ave 48493 max 48493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48493 Ave neighs/atom = 418.043 Neighbor list builds = 158 Dangerous builds = 118 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 576677 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 576677 -129.04633 -129.04633 -100.45474 38.912507 -44.455405 -295.82131 -129.04633 0 576700 -129.0501 -129.0501 -18.59236 9.725411 -61.520367 -3.9821232 -129.0501 0 576800 -129.05064 -129.05064 -8.4359697 -7.9866435 -12.692976 -4.6282891 -129.05064 0 576900 -129.05066 -129.05066 0.92771801 0.28975192 1.6605513 0.83285085 -129.05066 0 577000 -129.05066 -129.05066 0.0006030487 -0.10310732 0.050043808 0.054872653 -129.05066 0 577100 -129.05066 -129.05066 -0.0070749451 -0.047470368 0.03533234 -0.0090868071 -129.05066 0 577200 -129.05066 -129.05066 -0.00037719099 -0.00023956621 -0.00085393618 -3.8070579e-05 -129.05066 0 577300 -129.05066 -129.05066 -9.6364103e-05 -4.474178e-05 -7.161633e-05 -0.0001727342 -129.05066 0 577400 -129.05066 -129.05066 -8.1064485e-06 -6.7367809e-06 -9.1608791e-06 -8.4216856e-06 -129.05066 0 577475 -129.05066 -129.05066 -1.6889275e-07 -1.7974922e-07 -1.4783791e-07 -1.7909111e-07 -129.05066 0 Loop time of 1.21042 on 1 procs for 798 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.046327545 -129.05065974 -129.05065974 Force two-norm initial, final = 0.862671 8.2598e-10 Force max component initial, final = 0.827666 5.02664e-10 Final line search alpha, max atom move = 1 5.02664e-10 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92637 | 0.92637 | 0.92637 | 0.0 | 76.53 Neigh | 0.12184 | 0.12184 | 0.12184 | 0.0 | 10.07 Comm | 0.045821 | 0.045821 | 0.045821 | 0.0 | 3.79 Output | 0.00018978 | 0.00018978 | 0.00018978 | 0.0 | 0.02 Modify | 0.00085926 | 0.00085926 | 0.00085926 | 0.0 | 0.07 Other | | 0.1153 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48581 ave 48581 max 48581 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48581 Ave neighs/atom = 418.802 Neighbor list builds = 133 Dangerous builds = 97 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 577475 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 577475 -129.09181 -129.09181 -73.03709 34.920346 -39.859582 -214.17204 -129.09181 0 577500 -129.09384 -129.09384 0.59523382 7.0653495 -24.35275 19.073102 -129.09384 0 577600 -129.09406 -129.09406 0.44650369 0.41338097 1.2670249 -0.34089481 -129.09406 0 577700 -129.09407 -129.09407 -0.37858794 -0.20754251 -0.9635715 0.035350188 -129.09407 0 577800 -129.09407 -129.09407 0.087273594 0.022140958 0.14600353 0.093676295 -129.09407 0 577900 -129.09407 -129.09407 -0.00040798411 -0.0074679242 0.018286413 -0.012042441 -129.09407 0 578000 -129.09407 -129.09407 -0.017802793 -0.018261744 -0.021428454 -0.013718182 -129.09407 0 578024 -129.09407 -129.09407 0.012435688 0.011366822 0.0088056249 0.017134618 -129.09407 0 Loop time of 0.861127 on 1 procs for 549 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.091812663 -129.094067603 -129.094067603 Force two-norm initial, final = 0.630763 6.94609e-05 Force max component initial, final = 0.599021 4.79269e-05 Final line search alpha, max atom move = 1 4.79269e-05 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63983 | 0.63983 | 0.63983 | 0.0 | 74.30 Neigh | 0.10751 | 0.10751 | 0.10751 | 0.0 | 12.48 Comm | 0.033241 | 0.033241 | 0.033241 | 0.0 | 3.86 Output | 0.00014138 | 0.00014138 | 0.00014138 | 0.0 | 0.02 Modify | 0.0006001 | 0.0006001 | 0.0006001 | 0.0 | 0.07 Other | | 0.0798 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48609 ave 48609 max 48609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48609 Ave neighs/atom = 419.043 Neighbor list builds = 116 Dangerous builds = 86 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 578024 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 578024 -129.10939 -129.10939 -25.606376 30.413407 -28.794407 -78.438126 -129.10939 0 578100 -129.10969 -129.10969 0.78662619 1.8188156 0.20460618 0.33645674 -129.10969 0 578200 -129.10969 -129.10969 -0.065613831 0.20659965 0.11926444 -0.52270558 -129.10969 0 578300 -129.10969 -129.10969 -0.055303531 -0.078607405 -0.07844925 -0.0088539384 -129.10969 0 578400 -129.10969 -129.10969 8.759875e-06 2.1663189e-05 2.419503e-05 -1.9578593e-05 -129.10969 0 578422 -129.10969 -129.10969 -1.2502421e-06 7.7491152e-06 -8.7132898e-06 -2.7865517e-06 -129.10969 0 Loop time of 0.608707 on 1 procs for 398 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.109385291 -129.109693855 -129.109693855 Force two-norm initial, final = 0.253445 1.29917e-07 Force max component initial, final = 0.219334 2.77151e-08 Final line search alpha, max atom move = 1 2.77151e-08 Iterations, force evaluations = 398 796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47692 | 0.47692 | 0.47692 | 0.0 | 78.35 Neigh | 0.048339 | 0.048339 | 0.048339 | 0.0 | 7.94 Comm | 0.022521 | 0.022521 | 0.022521 | 0.0 | 3.70 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.01 Modify | 0.00043035 | 0.00043035 | 0.00043035 | 0.0 | 0.07 Other | | 0.06041 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48683 ave 48683 max 48683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48683 Ave neighs/atom = 419.681 Neighbor list builds = 52 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 578422 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 578422 -129.09143 -129.09143 32.445934 19.518857 -13.530993 91.349937 -129.09143 0 578500 -129.0918 -129.0918 -0.69040511 -0.97597505 -0.49812895 -0.59711134 -129.0918 0 578600 -129.0918 -129.0918 -0.025113824 -0.14014336 0.11029403 -0.045492146 -129.0918 0 578700 -129.0918 -129.0918 -0.044206354 0.022447646 0.044689888 -0.1997566 -129.0918 0 578800 -129.0918 -129.0918 0.0074381884 0.0070607153 0.0072852292 0.0079686207 -129.0918 0 578900 -129.0918 -129.0918 0.00064689484 0.00028383287 8.7344222e-05 0.0015695074 -129.0918 0 579000 -129.0918 -129.0918 -7.0280612e-05 -5.5154478e-05 -9.0493904e-05 -6.5193453e-05 -129.0918 0 579065 -129.0918 -129.0918 1.4437376e-06 -1.3306955e-06 3.4279061e-06 2.2340021e-06 -129.0918 0 Loop time of 0.911473 on 1 procs for 643 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.091426196 -129.091803068 -129.091803068 Force two-norm initial, final = 0.269814 1.875e-08 Force max component initial, final = 0.255419 9.58573e-09 Final line search alpha, max atom move = 1 9.58573e-09 Iterations, force evaluations = 643 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72681 | 0.72681 | 0.72681 | 0.0 | 79.74 Neigh | 0.061659 | 0.061659 | 0.061659 | 0.0 | 6.76 Comm | 0.033428 | 0.033428 | 0.033428 | 0.0 | 3.67 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.02 Modify | 0.00067425 | 0.00067425 | 0.00067425 | 0.0 | 0.07 Other | | 0.08874 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48595 ave 48595 max 48595 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48595 Ave neighs/atom = 418.922 Neighbor list builds = 64 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 579065 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 579065 -129.04055 -129.04055 90.91844 8.1223233 3.0434927 261.5895 -129.04055 0 579100 -129.04329 -129.04329 -17.288811 -8.3922737 -4.8602059 -38.613954 -129.04329 0 579200 -129.04347 -129.04347 -0.51468454 -0.14107672 -1.2055444 -0.19743251 -129.04347 0 579300 -129.04347 -129.04347 0.10906432 0.010759473 0.29527963 0.021153867 -129.04347 0 579400 -129.04347 -129.04347 0.13535542 -0.21578467 0.40055057 0.22130037 -129.04347 0 579500 -129.04347 -129.04347 -0.045126025 -0.035071132 -0.10996714 0.0096601938 -129.04347 0 579600 -129.04347 -129.04347 -0.10810314 -0.034166032 -0.21694508 -0.073198304 -129.04347 0 579700 -129.04347 -129.04347 -0.0086039087 0.029071592 -0.0010622571 -0.053821061 -129.04347 0 579800 -129.04347 -129.04347 -0.0027205953 -0.023627778 0.0055835093 0.009882483 -129.04347 0 579900 -129.04347 -129.04347 0.0013569598 0.0048644898 -0.0023844045 0.0015907941 -129.04347 0 580000 -129.04347 -129.04347 4.7996853e-05 4.5217206e-06 4.0487104e-05 9.8981735e-05 -129.04347 0 580009 -129.04347 -129.04347 -5.6396178e-05 -4.8680357e-05 -7.0999188e-05 -4.9508988e-05 -129.04347 0 Loop time of 1.35613 on 1 procs for 944 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.040547494 -129.043471813 -129.043471813 Force two-norm initial, final = 0.749225 2.96115e-07 Force max component initial, final = 0.731485 1.98584e-07 Final line search alpha, max atom move = 1 1.98584e-07 Iterations, force evaluations = 944 1888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0746 | 1.0746 | 1.0746 | 0.0 | 79.24 Neigh | 0.099181 | 0.099181 | 0.099181 | 0.0 | 7.31 Comm | 0.049525 | 0.049525 | 0.049525 | 0.0 | 3.65 Output | 0.00026298 | 0.00026298 | 0.00026298 | 0.0 | 0.02 Modify | 0.00096631 | 0.00096631 | 0.00096631 | 0.0 | 0.07 Other | | 0.1316 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48523 ave 48523 max 48523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48523 Ave neighs/atom = 418.302 Neighbor list builds = 106 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 580009 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 580009 -128.96854 -128.96854 132.35107 -9.0385221 15.86526 390.22648 -128.96854 0 580100 -128.97462 -128.97462 0.0090592306 6.6864285 -6.8543364 0.19508555 -128.97462 0 580200 -128.9747 -128.9747 -0.40977266 -0.79227707 -0.10185706 -0.33518385 -128.9747 0 580300 -128.9747 -128.9747 0.37804103 -0.68911923 0.72317762 1.1000647 -128.9747 0 580400 -128.9747 -128.9747 -0.14478838 0.16541931 0.088899103 -0.68868355 -128.9747 0 580500 -128.9747 -128.9747 -0.040526893 -0.079602435 0.081072535 -0.12305078 -128.9747 0 580600 -128.9747 -128.9747 -0.0030312381 -0.014407931 -0.00090586146 0.0062200785 -128.9747 0 580700 -128.9747 -128.9747 -0.014562442 -0.0022862557 -0.0051811882 -0.036219881 -128.9747 0 580800 -128.9747 -128.9747 0.00013145914 -0.0011382692 0.00097758095 0.00055506572 -128.9747 0 580810 -128.9747 -128.9747 0.00035671846 0.0027639815 0.00049129071 -0.0021851168 -128.9747 0 Loop time of 1.16424 on 1 procs for 801 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.968538032 -128.974697882 -128.974697882 Force two-norm initial, final = 1.11798 1.02524e-05 Force max component initial, final = 1.09148 7.73488e-06 Final line search alpha, max atom move = 1 7.73488e-06 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90523 | 0.90523 | 0.90523 | 0.0 | 77.75 Neigh | 0.10381 | 0.10381 | 0.10381 | 0.0 | 8.92 Comm | 0.043394 | 0.043394 | 0.043394 | 0.0 | 3.73 Output | 0.00019169 | 0.00019169 | 0.00019169 | 0.0 | 0.02 Modify | 0.0008266 | 0.0008266 | 0.0008266 | 0.0 | 0.07 Other | | 0.1108 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48453 ave 48453 max 48453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48453 Ave neighs/atom = 417.698 Neighbor list builds = 114 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 580810 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 580810 -128.88861 -128.88861 154.45687 -17.284157 23.18466 457.47009 -128.88861 0 580900 -128.89671 -128.89671 -0.18199699 -6.2585129 -2.3842146 8.0967365 -128.89671 0 581000 -128.89679 -128.89679 0.58754916 0.62811878 0.78797919 0.34654951 -128.89679 0 581100 -128.89679 -128.89679 -0.12784429 0.15017263 -0.29283349 -0.240872 -128.89679 0 581200 -128.89679 -128.89679 -0.011240675 -0.0059899084 -0.015185434 -0.012546684 -128.89679 0 581300 -128.89679 -128.89679 -0.0013526876 -0.0018528827 -0.0016987283 -0.00050645164 -128.89679 0 581400 -128.89679 -128.89679 1.2774304e-05 2.6159618e-06 3.656055e-06 3.2050895e-05 -128.89679 0 581500 -128.89679 -128.89679 -1.5956477e-07 -6.5606505e-08 -1.0748371e-07 -3.056041e-07 -128.89679 0 581515 -128.89679 -128.89679 -2.901238e-10 3.9314107e-09 -1.6436042e-08 1.163426e-08 -128.89679 0 Loop time of 1.07635 on 1 procs for 705 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.888612216 -128.896792916 -128.896792916 Force two-norm initial, final = 1.31168 2.76892e-10 Force max component initial, final = 1.28005 6.05981e-11 Final line search alpha, max atom move = 1 6.05981e-11 Iterations, force evaluations = 705 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81493 | 0.81493 | 0.81493 | 0.0 | 75.71 Neigh | 0.11809 | 0.11809 | 0.11809 | 0.0 | 10.97 Comm | 0.041248 | 0.041248 | 0.041248 | 0.0 | 3.83 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.01 Modify | 0.00070667 | 0.00070667 | 0.00070667 | 0.0 | 0.07 Other | | 0.1012 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48437 ave 48437 max 48437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48437 Ave neighs/atom = 417.56 Neighbor list builds = 128 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 581515 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 581515 -128.8101 -128.8101 155.67946 -27.837352 25.561588 469.31416 -128.8101 0 581600 -128.81842 -128.81842 5.6410169 4.9725854 9.1282605 2.8222049 -128.81842 0 581700 -128.81856 -128.81856 2.4755408 0.77787702 4.1370917 2.5116536 -128.81856 0 581800 -128.81856 -128.81856 0.094923734 0.24305747 -0.23708458 0.27879832 -128.81856 0 581900 -128.81856 -128.81856 -0.030384477 0.0087268414 0.1088985 -0.20877877 -128.81856 0 582000 -128.81856 -128.81856 -0.068970168 -0.066335044 -0.18089289 0.040317431 -128.81856 0 582100 -128.81856 -128.81856 0.082166755 0.088166879 0.11640021 0.041933178 -128.81856 0 582200 -128.81856 -128.81856 -0.010651162 -0.055020909 0.033384193 -0.01031677 -128.81856 0 582281 -128.81856 -128.81856 -0.0014225091 -0.00060186133 -0.0019634725 -0.0017021936 -128.81856 0 Loop time of 1.1357 on 1 procs for 766 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.810102294 -128.818563386 -128.818563386 Force two-norm initial, final = 1.3473 1.03177e-05 Force max component initial, final = 1.31378 5.49872e-06 Final line search alpha, max atom move = 1 5.49872e-06 Iterations, force evaluations = 766 1532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86444 | 0.86444 | 0.86444 | 0.0 | 76.11 Neigh | 0.12177 | 0.12177 | 0.12177 | 0.0 | 10.72 Comm | 0.043016 | 0.043016 | 0.043016 | 0.0 | 3.79 Output | 0.00017333 | 0.00017333 | 0.00017333 | 0.0 | 0.02 Modify | 0.00078964 | 0.00078964 | 0.00078964 | 0.0 | 0.07 Other | | 0.1055 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48417 ave 48417 max 48417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48417 Ave neighs/atom = 417.388 Neighbor list builds = 132 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 582281 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 582281 -128.78437 -128.78437 62.415149 14.040274 -16.085106 189.29028 -128.78437 0 582300 -128.78561 -128.78561 -4.6884707 -5.6069613 -5.5883412 -2.8701097 -128.78561 0 582400 -128.78582 -128.78582 0.22237226 3.2131046 -1.9886142 -0.55737362 -128.78582 0 582500 -128.78582 -128.78582 0.029686428 0.039867839 -0.18298939 0.23218084 -128.78582 0 582600 -128.78582 -128.78582 -0.0069916373 -0.01328402 -0.00039118031 -0.0072997112 -128.78582 0 582679 -128.78582 -128.78582 0.00047532332 0.00094270028 0.00025506999 0.00022819968 -128.78582 0 Loop time of 0.595555 on 1 procs for 398 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.784365513 -128.785824075 -128.785824075 Force two-norm initial, final = 0.544977 5.35174e-06 Force max component initial, final = 0.530142 2.64072e-06 Final line search alpha, max atom move = 1 2.64072e-06 Iterations, force evaluations = 398 796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45434 | 0.45434 | 0.45434 | 0.0 | 76.29 Neigh | 0.061919 | 0.061919 | 0.061919 | 0.0 | 10.40 Comm | 0.02316 | 0.02316 | 0.02316 | 0.0 | 3.89 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.02 Modify | 0.00040603 | 0.00040603 | 0.00040603 | 0.0 | 0.07 Other | | 0.05563 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48417 ave 48417 max 48417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48417 Ave neighs/atom = 417.388 Neighbor list builds = 68 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 582679 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 582679 -128.70428 -128.70428 149.64455 -30.171185 19.635549 459.46929 -128.70428 0 582700 -128.71101 -128.71101 3.0159596 -50.465832 33.327345 26.186365 -128.71101 0 582800 -128.71211 -128.71211 -12.185127 -21.023639 4.367066 -19.898809 -128.71211 0 582900 -128.71215 -128.71215 0.71005235 -1.9410579 3.2580829 0.81313207 -128.71215 0 583000 -128.71215 -128.71215 -0.28820212 -0.52479838 -1.6175986 1.2777906 -128.71215 0 583100 -128.71215 -128.71215 0.020776779 -0.020078592 0.21938885 -0.13697992 -128.71215 0 583200 -128.71215 -128.71215 -0.13147769 -0.17502219 -0.034971592 -0.1844393 -128.71215 0 583300 -128.71215 -128.71215 -0.10152507 -0.1402026 -0.10981922 -0.054553382 -128.71215 0 583400 -128.71215 -128.71215 0.00052485848 0.0071095606 0.0060772721 -0.011612257 -128.71215 0 583500 -128.71215 -128.71215 0.0096982414 0.0051093607 0.0091364397 0.014848924 -128.71215 0 583600 -128.71215 -128.71215 0.00020270501 0.00091364454 -0.0007949105 0.00048938099 -128.71215 0 583700 -128.71215 -128.71215 0.00014457262 0.00067608506 -0.00012781273 -0.00011455448 -128.71215 0 583800 -128.71215 -128.71215 1.7574436e-05 1.6586672e-05 1.5634988e-05 2.0501649e-05 -128.71215 0 583852 -128.71215 -128.71215 1.3141645e-08 2.3358246e-08 5.4370218e-08 -3.8303528e-08 -128.71215 0 Loop time of 1.68905 on 1 procs for 1173 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.704282122 -128.712153368 -128.712153368 Force two-norm initial, final = 1.31829 1.98154e-10 Force max component initial, final = 1.28709 1.5237e-10 Final line search alpha, max atom move = 1 1.5237e-10 Iterations, force evaluations = 1173 2346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3139 | 1.3139 | 1.3139 | 0.0 | 77.79 Neigh | 0.15085 | 0.15085 | 0.15085 | 0.0 | 8.93 Comm | 0.063012 | 0.063012 | 0.063012 | 0.0 | 3.73 Output | 0.00026011 | 0.00026011 | 0.00026011 | 0.0 | 0.02 Modify | 0.0012071 | 0.0012071 | 0.0012071 | 0.0 | 0.07 Other | | 0.1598 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48389 ave 48389 max 48389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48389 Ave neighs/atom = 417.147 Neighbor list builds = 173 Dangerous builds = 114 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 583852 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 583852 -128.6416 -128.6416 130.1549 -31.455297 17.56604 404.35395 -128.6416 0 583900 -128.64749 -128.64749 -13.427708 1.3513575 -32.991648 -8.6428327 -128.64749 0 584000 -128.64777 -128.64777 1.0871591 2.5079735 -0.070976054 0.82447986 -128.64777 0 584100 -128.64778 -128.64778 -0.079168789 -0.20131424 -0.49291281 0.45672069 -128.64778 0 584200 -128.64778 -128.64778 0.029305129 0.11494492 -0.021968037 -0.0050614997 -128.64778 0 584300 -128.64778 -128.64778 -0.0029601609 0.084553643 -0.12646544 0.033031309 -128.64778 0 584400 -128.64778 -128.64778 -0.00057959431 0.004582481 -0.0018575003 -0.0044637636 -128.64778 0 584500 -128.64778 -128.64778 3.851474e-05 0.00013109601 -0.00014267293 0.00012712115 -128.64778 0 584522 -128.64778 -128.64778 8.5562174e-05 0.00011501352 1.4211161e-05 0.00012746184 -128.64778 0 Loop time of 1.03238 on 1 procs for 670 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.641595759 -128.647778404 -128.647778404 Force two-norm initial, final = 1.16146 4.84099e-07 Force max component initial, final = 1.13324 3.57217e-07 Final line search alpha, max atom move = 1 3.57217e-07 Iterations, force evaluations = 670 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77812 | 0.77812 | 0.77812 | 0.0 | 75.37 Neigh | 0.11641 | 0.11641 | 0.11641 | 0.0 | 11.28 Comm | 0.03953 | 0.03953 | 0.03953 | 0.0 | 3.83 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.01 Modify | 0.00074244 | 0.00074244 | 0.00074244 | 0.0 | 0.07 Other | | 0.09742 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48311 ave 48311 max 48311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48311 Ave neighs/atom = 416.474 Neighbor list builds = 126 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 584522 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 584522 -128.58905 -128.58905 109.54884 -30.440904 16.407431 342.67998 -128.58905 0 584600 -128.59341 -128.59341 1.0887458 -0.573862 -0.03946841 3.8795679 -128.59341 0 584700 -128.59353 -128.59353 0.11792236 0.31909519 0.65999708 -0.6253252 -128.59353 0 584800 -128.59353 -128.59353 -0.44526179 -0.61672894 -0.1508402 -0.56821622 -128.59353 0 584900 -128.59353 -128.59353 0.067002386 -0.091533359 0.21665173 0.075888787 -128.59353 0 585000 -128.59353 -128.59353 -0.0071040389 0.0061974222 -0.038267921 0.010758382 -128.59353 0 585059 -128.59353 -128.59353 0.00029594133 0.00076230736 -0.00022876835 0.00035428497 -128.59353 0 Loop time of 0.770952 on 1 procs for 537 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.589055 -128.593526304 -128.593526304 Force two-norm initial, final = 0.98548 4.25336e-06 Force max component initial, final = 0.960808 2.13827e-06 Final line search alpha, max atom move = 1 2.13827e-06 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58494 | 0.58494 | 0.58494 | 0.0 | 75.87 Neigh | 0.085532 | 0.085532 | 0.085532 | 0.0 | 11.09 Comm | 0.029134 | 0.029134 | 0.029134 | 0.0 | 3.78 Output | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 | 0.0 | 0.01 Modify | 0.00054526 | 0.00054526 | 0.00054526 | 0.0 | 0.07 Other | | 0.0707 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48303 ave 48303 max 48303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48303 Ave neighs/atom = 416.405 Neighbor list builds = 92 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 585059 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 585059 -128.54656 -128.54656 89.165538 -25.653319 12.836161 280.31377 -128.54656 0 585100 -128.54938 -128.54938 -4.7064344 -5.338596 -3.7408385 -5.0398689 -128.54938 0 585200 -128.54956 -128.54956 -3.0343707 -0.36658787 -8.8289818 0.092457407 -128.54956 0 585300 -128.54956 -128.54956 0.078432627 0.49560691 0.025002541 -0.28531157 -128.54956 0 585400 -128.54956 -128.54956 0.0041250133 -0.012173049 0.055292906 -0.030744817 -128.54956 0 585500 -128.54956 -128.54956 -0.00037780945 -0.0021708127 -0.001211428 0.0022488124 -128.54956 0 585503 -128.54956 -128.54956 1.7866648e-05 0.0017686547 -0.0023142332 0.00059917837 -128.54956 0 Loop time of 0.687288 on 1 procs for 444 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.546557254 -128.549563956 -128.549563956 Force two-norm initial, final = 0.806108 8.37166e-06 Force max component initial, final = 0.786238 6.49289e-06 Final line search alpha, max atom move = 1 6.49289e-06 Iterations, force evaluations = 444 888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49879 | 0.49879 | 0.49879 | 0.0 | 72.57 Neigh | 0.10009 | 0.10009 | 0.10009 | 0.0 | 14.56 Comm | 0.026954 | 0.026954 | 0.026954 | 0.0 | 3.92 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.02 Modify | 0.000458 | 0.000458 | 0.000458 | 0.0 | 0.07 Other | | 0.06087 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48255 ave 48255 max 48255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48255 Ave neighs/atom = 415.991 Neighbor list builds = 112 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 585503 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 585503 -128.51393 -128.51393 68.626887 -19.927486 9.9865024 215.82164 -128.51393 0 585600 -128.5157 -128.5157 -4.888961 -5.0708319 -3.2116149 -6.3844363 -128.5157 0 585700 -128.51573 -128.51573 -0.63247472 -0.92836957 -0.0098186782 -0.95923591 -128.51573 0 585800 -128.51573 -128.51573 -0.021220947 -0.016102344 0.021544368 -0.069104863 -128.51573 0 585900 -128.51573 -128.51573 0.084614939 0.11180321 0.083588282 0.058453327 -128.51573 0 586000 -128.51573 -128.51573 0.0045206104 0.0014410533 0.0026160961 0.0095046816 -128.51573 0 586100 -128.51573 -128.51573 0.00030451585 0.00083786816 -2.2219382e-05 9.7898789e-05 -128.51573 0 586200 -128.51573 -128.51573 1.4047957e-05 1.6557621e-06 3.4120549e-05 6.3675607e-06 -128.51573 0 586258 -128.51573 -128.51573 -1.1316434e-06 -2.9911075e-06 8.6613107e-07 -1.2699538e-06 -128.51573 0 Loop time of 1.15222 on 1 procs for 755 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.513930071 -128.515731409 -128.515731409 Force two-norm initial, final = 0.620711 9.71667e-09 Force max component initial, final = 0.605537 8.39449e-09 Final line search alpha, max atom move = 1 8.39449e-09 Iterations, force evaluations = 755 1510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87882 | 0.87882 | 0.87882 | 0.0 | 76.27 Neigh | 0.11879 | 0.11879 | 0.11879 | 0.0 | 10.31 Comm | 0.043784 | 0.043784 | 0.043784 | 0.0 | 3.80 Output | 0.00015569 | 0.00015569 | 0.00015569 | 0.0 | 0.01 Modify | 0.00082207 | 0.00082207 | 0.00082207 | 0.0 | 0.07 Other | | 0.1099 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48231 ave 48231 max 48231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48231 Ave neighs/atom = 415.784 Neighbor list builds = 124 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 586258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 586258 -128.49091 -128.49091 46.43558 -18.413571 6.2529616 151.46735 -128.49091 0 586300 -128.49176 -128.49176 3.1562371 7.9010468 2.2001699 -0.63250532 -128.49176 0 586400 -128.49181 -128.49181 5.1917696 7.1296577 2.183314 6.2623372 -128.49181 0 586500 -128.49181 -128.49181 0.054255581 0.13430545 -0.11519933 0.14366062 -128.49181 0 586600 -128.49181 -128.49181 0.0021361994 -0.007033555 0.0083220857 0.0051200675 -128.49181 0 586700 -128.49181 -128.49181 -0.00021500628 -0.0034353571 -3.3125197e-05 0.0028234634 -128.49181 0 586756 -128.49181 -128.49181 -5.9673095e-06 3.7899085e-07 9.7516661e-05 -0.00011579758 -128.49181 0 Loop time of 0.728573 on 1 procs for 498 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.490910209 -128.491813068 -128.491813068 Force two-norm initial, final = 0.436879 4.77798e-07 Force max component initial, final = 0.425081 3.24975e-07 Final line search alpha, max atom move = 1 3.24975e-07 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54748 | 0.54748 | 0.54748 | 0.0 | 75.14 Neigh | 0.086485 | 0.086485 | 0.086485 | 0.0 | 11.87 Comm | 0.028187 | 0.028187 | 0.028187 | 0.0 | 3.87 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.01 Modify | 0.00051808 | 0.00051808 | 0.00051808 | 0.0 | 0.07 Other | | 0.0658 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48207 ave 48207 max 48207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48207 Ave neighs/atom = 415.578 Neighbor list builds = 100 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 586756 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 586756 -128.47723 -128.47723 30.183249 -6.6386562 4.9031085 92.285296 -128.47723 0 586800 -128.47754 -128.47754 0.83370819 1.3447338 1.6746561 -0.51826534 -128.47754 0 586900 -128.47756 -128.47756 0.0053084542 -0.18329247 0.0062198662 0.19299797 -128.47756 0 587000 -128.47756 -128.47756 -0.083894873 -0.19220944 -0.019234114 -0.040241063 -128.47756 0 587100 -128.47756 -128.47756 -0.04908618 -0.038947038 -0.096035307 -0.012276194 -128.47756 0 587200 -128.47756 -128.47756 0.0067052469 0.020193399 0.00080938021 -0.00088703848 -128.47756 0 587300 -128.47756 -128.47756 -0.0002790035 -0.0049190638 -0.0049396123 0.0090216656 -128.47756 0 587400 -128.47756 -128.47756 -0.00078190756 -0.00058338138 -0.014175676 0.012413335 -128.47756 0 587500 -128.47756 -128.47756 -0.00013913867 -0.0030546126 5.7650147e-06 0.0026314316 -128.47756 0 587583 -128.47756 -128.47756 0.00012597316 0.00015983623 9.5475982e-05 0.00012260725 -128.47756 0 Loop time of 1.14608 on 1 procs for 827 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.477229017 -128.477559022 -128.477559022 Force two-norm initial, final = 0.26489 6.26593e-07 Force max component initial, final = 0.259036 4.48697e-07 Final line search alpha, max atom move = 1 4.48697e-07 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9316 | 0.9316 | 0.9316 | 0.0 | 81.29 Neigh | 0.058131 | 0.058131 | 0.058131 | 0.0 | 5.07 Comm | 0.041319 | 0.041319 | 0.041319 | 0.0 | 3.61 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.01 Modify | 0.00094151 | 0.00094151 | 0.00094151 | 0.0 | 0.08 Other | | 0.1139 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48215 ave 48215 max 48215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48215 Ave neighs/atom = 415.647 Neighbor list builds = 62 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 587583 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 587583 -128.47281 -128.47281 8.5737439 -3.4548379 1.0579082 28.118161 -128.47281 0 587600 -128.47284 -128.47284 2.5106978 2.7852152 10.169938 -5.4230597 -128.47284 0 587700 -128.47284 -128.47284 -0.073247439 -0.27082163 -0.64135524 0.69243455 -128.47284 0 587800 -128.47284 -128.47284 -0.019970762 0.18578487 -0.10925594 -0.13644121 -128.47284 0 587900 -128.47284 -128.47284 -0.057280505 0.017486131 -0.017660215 -0.17166743 -128.47284 0 588000 -128.47284 -128.47284 -0.0064704643 -0.0069811104 -0.0069491503 -0.0054811323 -128.47284 0 588100 -128.47284 -128.47284 -2.3472593e-05 8.5145291e-06 -2.9670712e-05 -4.9261596e-05 -128.47284 0 588200 -128.47284 -128.47284 -2.990568e-08 3.5993937e-07 1.9767603e-07 -6.4733244e-07 -128.47284 0 588210 -128.47284 -128.47284 2.7256377e-06 3.0935925e-06 2.8954671e-06 2.1878536e-06 -128.47284 0 Loop time of 0.891221 on 1 procs for 627 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.472808892 -128.472843464 -128.472843464 Force two-norm initial, final = 0.0812637 1.34226e-08 Force max component initial, final = 0.0789337 8.6847e-09 Final line search alpha, max atom move = 1 8.6847e-09 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73333 | 0.73333 | 0.73333 | 0.0 | 82.28 Neigh | 0.03397 | 0.03397 | 0.03397 | 0.0 | 3.81 Comm | 0.031965 | 0.031965 | 0.031965 | 0.0 | 3.59 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.02 Modify | 0.00069737 | 0.00069737 | 0.00069737 | 0.0 | 0.08 Other | | 0.09109 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48175 ave 48175 max 48175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48175 Ave neighs/atom = 415.302 Neighbor list builds = 34 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 588210 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 588210 -128.47757 -128.47757 -8.7482917 3.6334563 -1.3250906 -28.553241 -128.47757 0 588300 -128.4776 -128.4776 0.02763184 -0.31837108 0.30239734 0.098869263 -128.4776 0 588400 -128.4776 -128.4776 -0.056594981 -0.041474787 -0.11869517 -0.0096149824 -128.4776 0 588500 -128.4776 -128.4776 -0.022186047 -0.02788366 -0.034716933 -0.0039575473 -128.4776 0 588544 -128.4776 -128.4776 -0.0034619083 0.0035931707 -0.0046827826 -0.0092961128 -128.4776 0 Loop time of 0.486726 on 1 procs for 334 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.477568274 -128.477602305 -128.477602305 Force two-norm initial, final = 0.0824528 3.10655e-05 Force max component initial, final = 0.0801578 2.60971e-05 Final line search alpha, max atom move = 1 2.60971e-05 Iterations, force evaluations = 334 668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38379 | 0.38379 | 0.38379 | 0.0 | 78.85 Neigh | 0.037407 | 0.037407 | 0.037407 | 0.0 | 7.69 Comm | 0.017981 | 0.017981 | 0.017981 | 0.0 | 3.69 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.01 Modify | 0.00034261 | 0.00034261 | 0.00034261 | 0.0 | 0.07 Other | | 0.04714 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48231 ave 48231 max 48231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48231 Ave neighs/atom = 415.784 Neighbor list builds = 38 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 588544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 588544 -128.49156 -128.49156 -26.380275 9.5741056 -3.0833504 -85.631579 -128.49156 0 588600 -128.49186 -128.49186 6.9899777 10.833185 7.5120892 2.6246588 -128.49186 0 588700 -128.49187 -128.49187 0.66145234 -0.035724614 0.95509901 1.0649826 -128.49187 0 588800 -128.49187 -128.49187 -0.021429253 -0.1171891 -0.17425658 0.22715792 -128.49187 0 588900 -128.49187 -128.49187 -0.015886712 0.11336917 -0.089819215 -0.071210085 -128.49187 0 589000 -128.49187 -128.49187 -0.0016599731 -0.00054109049 -0.0008665071 -0.0035723217 -128.49187 0 589100 -128.49187 -128.49187 -0.0030625117 0.012503118 -0.018416328 -0.0032743247 -128.49187 0 589200 -128.49187 -128.49187 -0.00069046085 0.00059164498 -0.00057997888 -0.0020830487 -128.49187 0 589300 -128.49187 -128.49187 -4.0842884e-05 0.00015337709 0.00021957245 -0.00049547819 -128.49187 0 589400 -128.49187 -128.49187 8.2092213e-08 1.2534349e-07 1.1505712e-07 5.8760304e-09 -128.49187 0 589499 -128.49187 -128.49187 1.7121052e-09 1.9187092e-09 9.9442478e-10 2.2231815e-09 -128.49187 0 Loop time of 1.36599 on 1 procs for 955 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.491561264 -128.491870658 -128.491870658 Force two-norm initial, final = 0.246685 1.0079e-11 Force max component initial, final = 0.240386 6.24095e-12 Final line search alpha, max atom move = 1 6.24095e-12 Iterations, force evaluations = 955 1910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.104 | 1.104 | 1.104 | 0.0 | 80.82 Neigh | 0.074566 | 0.074566 | 0.074566 | 0.0 | 5.46 Comm | 0.049485 | 0.049485 | 0.049485 | 0.0 | 3.62 Output | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 0.01 Modify | 0.0010066 | 0.0010066 | 0.0010066 | 0.0 | 0.07 Other | | 0.1367 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48263 ave 48263 max 48263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48263 Ave neighs/atom = 416.06 Neighbor list builds = 74 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 589499 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 589499 -128.51491 -128.51491 -44.022839 15.534359 -5.9432833 -141.65959 -128.51491 0 589500 -128.51495 -128.51495 19.482904 33.594628 25.569123 -0.71504043 -128.51495 0 589600 -128.51575 -128.51575 -0.66832774 -2.7403372 -1.4766411 2.2119952 -128.51575 0 589700 -128.51577 -128.51577 1.1763279 1.2802236 0.13223718 2.1165228 -128.51577 0 589800 -128.51577 -128.51577 0.08496016 0.1642151 0.0032115559 0.087453827 -128.51577 0 589900 -128.51577 -128.51577 -0.0011308561 -0.04134135 0.011636348 0.026312434 -128.51577 0 590000 -128.51577 -128.51577 -0.038079208 -0.071714091 -0.010262548 -0.032260986 -128.51577 0 590100 -128.51577 -128.51577 -0.00045325978 -0.00031235801 -0.00040650355 -0.00064091778 -128.51577 0 590200 -128.51577 -128.51577 -2.0122797e-06 -1.4512502e-06 -1.1688252e-06 -3.4167638e-06 -128.51577 0 590258 -128.51577 -128.51577 -3.0410072e-08 -2.1092015e-08 -3.10411e-08 -3.9097101e-08 -128.51577 0 Loop time of 1.12147 on 1 procs for 759 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.514911731 -128.51577163 -128.51577163 Force two-norm initial, final = 0.408028 2.14751e-10 Force max component initial, final = 0.397627 1.09743e-10 Final line search alpha, max atom move = 1 1.09743e-10 Iterations, force evaluations = 759 1518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8637 | 0.8637 | 0.8637 | 0.0 | 77.01 Neigh | 0.10893 | 0.10893 | 0.10893 | 0.0 | 9.71 Comm | 0.042002 | 0.042002 | 0.042002 | 0.0 | 3.75 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.01 Modify | 0.00080156 | 0.00080156 | 0.00080156 | 0.0 | 0.07 Other | | 0.1059 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48263 ave 48263 max 48263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48263 Ave neighs/atom = 416.06 Neighbor list builds = 118 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 590258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 590258 -128.54786 -128.54786 -62.504058 17.495914 -8.9561121 -196.05198 -128.54786 0 590300 -128.54939 -128.54939 6.0204224 1.3166605 15.220685 1.5239215 -128.54939 0 590400 -128.54953 -128.54953 -4.4523903 -1.608309 -6.3629328 -5.385929 -128.54953 0 590500 -128.54954 -128.54954 -1.177398 -1.0893283 -0.34595463 -2.0969111 -128.54954 0 590600 -128.54954 -128.54954 -0.25044721 -0.62317413 0.14230615 -0.27047365 -128.54954 0 590700 -128.54954 -128.54954 -0.055293199 -0.033465068 0.021308907 -0.15372344 -128.54954 0 590800 -128.54954 -128.54954 -0.25837921 -0.11690308 -0.35573785 -0.30249671 -128.54954 0 590900 -128.54954 -128.54954 -0.013562377 0.070886645 -0.10237746 -0.009196319 -128.54954 0 591000 -128.54954 -128.54954 0.0078304371 -0.046920911 -0.048060888 0.11847311 -128.54954 0 591019 -128.54954 -128.54954 0.0017896589 0.025771817 -0.0063565705 -0.014046269 -128.54954 0 Loop time of 1.12834 on 1 procs for 761 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.547855935 -128.549537635 -128.549537635 Force two-norm initial, final = 0.563694 9.14812e-05 Force max component initial, final = 0.550207 7.23075e-05 Final line search alpha, max atom move = 1 7.23075e-05 Iterations, force evaluations = 761 1522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87596 | 0.87596 | 0.87596 | 0.0 | 77.63 Neigh | 0.10107 | 0.10107 | 0.10107 | 0.0 | 8.96 Comm | 0.042663 | 0.042663 | 0.042663 | 0.0 | 3.78 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.02 Modify | 0.00082064 | 0.00082064 | 0.00082064 | 0.0 | 0.07 Other | | 0.1076 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7447 ave 7447 max 7447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48303 ave 48303 max 48303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48303 Ave neighs/atom = 416.405 Neighbor list builds = 114 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 591019 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 591019 -128.59066 -128.59066 -79.164555 21.994565 -11.182266 -248.30596 -128.59066 0 591100 -128.59332 -128.59332 12.093806 4.2995043 13.258984 18.72293 -128.59332 0 591200 -128.59341 -128.59341 4.8738728 7.8534482 6.6727928 0.095377328 -128.59341 0 591300 -128.59341 -128.59341 -0.3021863 -0.35691799 -0.063995288 -0.48564562 -128.59341 0 591400 -128.59342 -128.59342 -0.29076688 -0.13817197 -0.43027034 -0.30385834 -128.59342 0 591500 -128.59342 -128.59342 -0.030784498 -0.007084415 0.047456486 -0.13272556 -128.59342 0 591600 -128.59342 -128.59342 -0.012159885 -0.012546638 -0.0069937186 -0.016939297 -128.59342 0 591700 -128.59342 -128.59342 0.00014883721 -0.00028360514 0.0041493068 -0.00341919 -128.59342 0 591800 -128.59342 -128.59342 -2.3843328e-06 -5.0400794e-05 4.4715697e-05 -1.4679009e-06 -128.59342 0 591900 -128.59342 -128.59342 -9.7553272e-09 6.7864024e-08 -2.4476122e-08 -7.2653884e-08 -128.59342 0 592000 -128.59342 -128.59342 -9.3870077e-09 4.483354e-09 -1.7941952e-08 -1.4702425e-08 -128.59342 0 592043 -128.59342 -128.59342 2.1760645e-08 3.9833236e-08 4.829051e-09 2.0619648e-08 -128.59342 0 Loop time of 1.5338 on 1 procs for 1024 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.590659975 -128.593415355 -128.593415355 Force two-norm initial, final = 0.713868 1.31251e-10 Force max component initial, final = 0.696683 1.11723e-10 Final line search alpha, max atom move = 1 1.11723e-10 Iterations, force evaluations = 1024 2048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1801 | 1.1801 | 1.1801 | 0.0 | 76.94 Neigh | 0.14959 | 0.14959 | 0.14959 | 0.0 | 9.75 Comm | 0.057474 | 0.057474 | 0.057474 | 0.0 | 3.75 Output | 0.00023723 | 0.00023723 | 0.00023723 | 0.0 | 0.02 Modify | 0.0010777 | 0.0010777 | 0.0010777 | 0.0 | 0.07 Other | | 0.1453 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48351 ave 48351 max 48351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48351 Ave neighs/atom = 416.819 Neighbor list builds = 162 Dangerous builds = 115 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 592043 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 592043 -128.6435 -128.6435 -97.121438 23.662487 -15.530398 -299.4964 -128.6435 0 592100 -128.64738 -128.64738 1.8612181 -7.3130608 5.9542457 6.9424693 -128.64738 0 592200 -128.64757 -128.64757 0.3429142 0.41678151 0.29839177 0.31356933 -128.64757 0 592300 -128.64757 -128.64757 -0.20683404 -0.11929681 0.24733981 -0.74854513 -128.64757 0 592400 -128.64757 -128.64757 0.052424803 0.21861788 -0.05326487 -0.0080786054 -128.64757 0 592500 -128.64757 -128.64757 3.3811073e-07 -0.029970272 0.018593965 0.011377321 -128.64757 0 592600 -128.64757 -128.64757 -0.022018583 -0.022902895 -0.033385238 -0.0097676165 -128.64757 0 592700 -128.64757 -128.64757 0.0013464463 -0.010843256 -0.001367347 0.016249942 -128.64757 0 592800 -128.64757 -128.64757 0.00041646834 0.00053315863 0.00050342222 0.00021282416 -128.64757 0 592808 -128.64757 -128.64757 8.6704368e-05 0.00036126943 0.00072615506 -0.00082731139 -128.64757 0 Loop time of 1.15824 on 1 procs for 765 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.643496031 -128.647569687 -128.647569687 Force two-norm initial, final = 0.860486 3.68157e-06 Force max component initial, final = 0.840049 2.32051e-06 Final line search alpha, max atom move = 1 2.32051e-06 Iterations, force evaluations = 765 1530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89299 | 0.89299 | 0.89299 | 0.0 | 77.10 Neigh | 0.11081 | 0.11081 | 0.11081 | 0.0 | 9.57 Comm | 0.043019 | 0.043019 | 0.043019 | 0.0 | 3.71 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.01 Modify | 0.0007937 | 0.0007937 | 0.0007937 | 0.0 | 0.07 Other | | 0.1105 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48383 ave 48383 max 48383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48383 Ave neighs/atom = 417.095 Neighbor list builds = 116 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 592808 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 592808 -128.70634 -128.70634 -111.7982 24.296759 -16.409396 -343.28195 -128.70634 0 592900 -128.71177 -128.71177 -13.652029 -18.172035 -28.701171 5.9171199 -128.71177 0 593000 -128.71186 -128.71186 -5.6308487 -11.511394 -0.9522543 -4.4288975 -128.71186 0 593100 -128.71187 -128.71187 -1.7346313 -2.0659645 -0.87121156 -2.2667179 -128.71187 0 593200 -128.71187 -128.71187 0.025800754 0.041242977 0.045070412 -0.0089111271 -128.71187 0 593300 -128.71187 -128.71187 -0.03312786 -0.034621303 -0.02392965 -0.040832627 -128.71187 0 593400 -128.71187 -128.71187 0.0019438839 0.0029707554 0.0053411021 -0.0024802059 -128.71187 0 593500 -128.71187 -128.71187 2.1267711e-05 6.2013857e-05 -0.00011722359 0.00011901287 -128.71187 0 593600 -128.71187 -128.71187 -1.3038778e-06 -1.3635419e-06 -1.0780923e-06 -1.4699991e-06 -128.71187 0 593684 -128.71187 -128.71187 -9.5654823e-10 -5.9653124e-10 -3.1593052e-09 8.8619174e-10 -128.71187 0 Loop time of 1.33233 on 1 procs for 876 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.706339986 -128.711867937 -128.711867937 Force two-norm initial, final = 0.985653 1.81431e-11 Force max component initial, final = 0.962497 8.85468e-12 Final line search alpha, max atom move = 1 8.85468e-12 Iterations, force evaluations = 876 1752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0102 | 1.0102 | 1.0102 | 0.0 | 75.83 Neigh | 0.14688 | 0.14688 | 0.14688 | 0.0 | 11.02 Comm | 0.050582 | 0.050582 | 0.050582 | 0.0 | 3.80 Output | 0.0001986 | 0.0001986 | 0.0001986 | 0.0 | 0.01 Modify | 0.00091171 | 0.00091171 | 0.00091171 | 0.0 | 0.07 Other | | 0.1235 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48390 ave 48390 max 48390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48390 Ave neighs/atom = 417.155 Neighbor list builds = 162 Dangerous builds = 104 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 593684 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 593684 -128.77842 -128.77842 -124.6768 23.898041 -15.914261 -382.01418 -128.77842 0 593700 -128.78426 -128.78426 9.3888751 47.232766 11.123724 -30.189865 -128.78426 0 593800 -128.78528 -128.78528 -1.7670893 -5.0634129 -1.9668747 1.7290197 -128.78528 0 593900 -128.78533 -128.78533 -0.43123182 -0.20473773 -0.58030037 -0.50865736 -128.78533 0 594000 -128.78534 -128.78534 0.017574256 0.063407082 0.0048843568 -0.015568669 -128.78534 0 594100 -128.78534 -128.78534 -0.0035834149 -0.00077219461 0.01380802 -0.023786071 -128.78534 0 594200 -128.78534 -128.78534 -0.00065077959 0.004118182 0.0019158185 -0.0079863393 -128.78534 0 594300 -128.78534 -128.78534 -0.0062621839 -0.010129777 -0.0086151957 -4.1578764e-05 -128.78534 0 594400 -128.78534 -128.78534 -2.0578433e-05 -2.051502e-05 0.00013429496 -0.00017551523 -128.78534 0 594500 -128.78534 -128.78534 -1.3100822e-06 -1.8392852e-05 1.5780906e-05 -1.3183008e-06 -128.78534 0 594573 -128.78534 -128.78534 -1.1455172e-09 -3.0673767e-09 -2.4082547e-09 2.0390799e-09 -128.78534 0 Loop time of 1.35521 on 1 procs for 889 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.778419398 -128.785336643 -128.785336643 Force two-norm initial, final = 1.09582 2.28329e-11 Force max component initial, final = 1.07063 8.59176e-12 Final line search alpha, max atom move = 1 8.59176e-12 Iterations, force evaluations = 889 1778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0163 | 1.0163 | 1.0163 | 0.0 | 74.99 Neigh | 0.16227 | 0.16227 | 0.16227 | 0.0 | 11.97 Comm | 0.051617 | 0.051617 | 0.051617 | 0.0 | 3.81 Output | 0.00020337 | 0.00020337 | 0.00020337 | 0.0 | 0.02 Modify | 0.00093961 | 0.00093961 | 0.00093961 | 0.0 | 0.07 Other | | 0.1239 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48379 ave 48379 max 48379 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48379 Ave neighs/atom = 417.06 Neighbor list builds = 173 Dangerous builds = 123 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 594573 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 594573 -128.85771 -128.85771 -132.36934 20.368215 -15.739632 -401.73661 -128.85771 0 594600 -128.86475 -128.86475 -7.0078874 -11.563133 -8.7803487 -0.68018027 -128.86475 0 594700 -128.86558 -128.86558 -1.7358993 -1.8390447 -2.7109877 -0.65766554 -128.86558 0 594800 -128.86562 -128.86562 -0.063183887 -0.082526361 -0.038565958 -0.06845934 -128.86562 0 594900 -128.86562 -128.86562 0.060090746 0.35528544 0.14490188 -0.31991508 -128.86562 0 595000 -128.86562 -128.86562 0.010126459 0.0088117993 0.005307154 0.016260425 -128.86562 0 595100 -128.86562 -128.86562 -6.8896659e-05 -9.7431093e-05 -5.5455618e-06 -0.00010371332 -128.86562 0 595200 -128.86562 -128.86562 6.2871488e-08 1.0317073e-07 2.2083289e-07 -1.3538916e-07 -128.86562 0 595300 -128.86562 -128.86562 -2.0967963e-06 -2.1508395e-06 -2.0489088e-06 -2.0906408e-06 -128.86562 0 595384 -128.86562 -128.86562 -3.6104832e-10 -9.7721963e-10 2.2875541e-10 -3.3468074e-10 -128.86562 0 Loop time of 1.23814 on 1 procs for 811 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.857711664 -128.865620349 -128.865620349 Force two-norm initial, final = 1.15201 9.96597e-12 Force max component initial, final = 1.12537 2.7358e-12 Final line search alpha, max atom move = 1 2.7358e-12 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92541 | 0.92541 | 0.92541 | 0.0 | 74.74 Neigh | 0.14875 | 0.14875 | 0.14875 | 0.0 | 12.01 Comm | 0.048114 | 0.048114 | 0.048114 | 0.0 | 3.89 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.01 Modify | 0.00086021 | 0.00086021 | 0.00086021 | 0.0 | 0.07 Other | | 0.1148 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48427 ave 48427 max 48427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48427 Ave neighs/atom = 417.474 Neighbor list builds = 152 Dangerous builds = 100 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 595384 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 595384 -128.93988 -128.93988 -136.48728 10.670316 -14.586094 -405.54607 -128.93988 0 595400 -128.94673 -128.94673 -30.59282 -50.528647 -56.48152 15.231707 -128.94673 0 595500 -128.94795 -128.94795 -1.5789967 -0.94536745 0.62505593 -4.4166786 -128.94795 0 595600 -128.948 -128.948 0.50968657 0.59455466 0.45203863 0.48246642 -128.948 0 595700 -128.948 -128.948 -0.025390415 -0.033203515 0.25296405 -0.29593178 -128.948 0 595800 -128.948 -128.948 0.028597682 0.090075628 0.013384293 -0.017666874 -128.948 0 595900 -128.948 -128.948 0.013017881 0.039336657 0.0077798733 -0.0080628884 -128.948 0 596000 -128.948 -128.948 0.00049684187 0.00075245168 -0.00095682231 0.0016948962 -128.948 0 596100 -128.948 -128.948 8.3690712e-05 8.3530593e-05 8.4356139e-05 8.3185405e-05 -128.948 0 596200 -128.948 -128.948 -1.7490098e-07 -2.8326576e-07 -8.2427562e-08 -1.5900962e-07 -128.948 0 596258 -128.948 -128.948 8.1522051e-10 -1.7351408e-09 1.863027e-09 2.3177754e-09 -128.948 0 Loop time of 1.28238 on 1 procs for 874 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.939878343 -128.947998255 -128.947998255 Force two-norm initial, final = 1.16152 1.06924e-11 Force max component initial, final = 1.13548 6.48993e-12 Final line search alpha, max atom move = 1 6.48993e-12 Iterations, force evaluations = 874 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99015 | 0.99015 | 0.99015 | 0.0 | 77.21 Neigh | 0.12007 | 0.12007 | 0.12007 | 0.0 | 9.36 Comm | 0.048856 | 0.048856 | 0.048856 | 0.0 | 3.81 Output | 0.00021791 | 0.00021791 | 0.00021791 | 0.0 | 0.02 Modify | 0.00088811 | 0.00088811 | 0.00088811 | 0.0 | 0.07 Other | | 0.1222 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48427 ave 48427 max 48427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48427 Ave neighs/atom = 417.474 Neighbor list builds = 130 Dangerous builds = 88 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 596258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 596258 -129.01781 -129.01781 -123.98993 2.0880221 -5.6139051 -368.44391 -129.01781 0 596300 -129.02434 -129.02434 4.7298849 -3.6459019 9.996643 7.8389137 -129.02434 0 596400 -129.0246 -129.0246 -1.5975642 -4.8282179 1.0003119 -0.9647865 -129.0246 0 596500 -129.02467 -129.02467 -0.32688637 -0.20293452 -0.86524063 0.087516061 -129.02467 0 596600 -129.02467 -129.02467 -0.18586449 -0.33029724 -0.23140591 0.0041096865 -129.02467 0 596700 -129.02467 -129.02467 0.10018626 0.063586919 0.064276537 0.17269533 -129.02467 0 596800 -129.02467 -129.02467 0.012329845 0.024470777 0.010440616 0.0020781403 -129.02467 0 596900 -129.02467 -129.02467 0.0027707952 0.00137735 -0.00043052917 0.0073655647 -129.02467 0 Loop time of 1.03585 on 1 procs for 642 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.017807105 -129.024667972 -129.024667972 Force two-norm initial, final = 1.05489 2.13152e-05 Force max component initial, final = 1.0311 2.06143e-05 Final line search alpha, max atom move = 1 2.06143e-05 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73456 | 0.73456 | 0.73456 | 0.0 | 70.91 Neigh | 0.16712 | 0.16712 | 0.16712 | 0.0 | 16.13 Comm | 0.04186 | 0.04186 | 0.04186 | 0.0 | 4.04 Output | 0.00013161 | 0.00013161 | 0.00013161 | 0.0 | 0.01 Modify | 0.00069141 | 0.00069141 | 0.00069141 | 0.0 | 0.07 Other | | 0.09149 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48491 ave 48491 max 48491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48491 Ave neighs/atom = 418.026 Neighbor list builds = 179 Dangerous builds = 127 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 596900 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 596900 -129.08072 -129.08072 -97.946264 -10.840247 4.9651033 -287.96365 -129.08072 0 597000 -129.08486 -129.08486 -0.76632222 -1.5125074 2.3119053 -3.0983645 -129.08486 0 597100 -129.08488 -129.08488 0.79867715 1.3534122 0.57482029 0.46779896 -129.08488 0 597200 -129.08489 -129.08489 0.54902185 -0.4608644 1.6019961 0.50593384 -129.08489 0 597300 -129.08489 -129.08489 -0.058611069 0.30329906 -0.25365798 -0.22547429 -129.08489 0 597400 -129.08489 -129.08489 -0.010954116 -0.004909314 -0.01450776 -0.013445275 -129.08489 0 597500 -129.08489 -129.08489 -0.023968374 -0.014183206 -0.036472234 -0.021249682 -129.08489 0 597600 -129.08489 -129.08489 -0.0031491788 -0.0012721105 -0.0053328278 -0.0028425981 -129.08489 0 597648 -129.08489 -129.08489 -0.00010283718 -0.0022873005 0.0014100653 0.00056872371 -129.08489 0 Loop time of 1.11943 on 1 procs for 748 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.080720379 -129.084887678 -129.084887678 Force two-norm initial, final = 0.82525 7.74833e-06 Force max component initial, final = 0.805523 6.39569e-06 Final line search alpha, max atom move = 1 6.39569e-06 Iterations, force evaluations = 748 1496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87057 | 0.87057 | 0.87057 | 0.0 | 77.77 Neigh | 0.09455 | 0.09455 | 0.09455 | 0.0 | 8.45 Comm | 0.043554 | 0.043554 | 0.043554 | 0.0 | 3.89 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.01 Modify | 0.00078773 | 0.00078773 | 0.00078773 | 0.0 | 0.07 Other | | 0.1098 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48540 ave 48540 max 48540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48540 Ave neighs/atom = 418.448 Neighbor list builds = 108 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 597648 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 597648 -129.11625 -129.11625 -56.141582 -26.762107 17.364318 -159.02696 -129.11625 0 597700 -129.11741 -129.11741 -7.5339687 -3.4480681 -14.122408 -5.0314301 -129.11741 0 597800 -129.11748 -129.11748 -0.074578123 -0.012605736 0.34465546 -0.55578409 -129.11748 0 597900 -129.11748 -129.11748 -0.013521883 -0.10139823 -0.13385452 0.19468709 -129.11748 0 598000 -129.11748 -129.11748 -0.29659644 0.36039822 -1.1471978 -0.10298972 -129.11748 0 598100 -129.11748 -129.11748 -0.094574367 -0.027181294 -0.04929113 -0.20725068 -129.11748 0 598200 -129.11748 -129.11748 -0.041921336 -0.093047001 -0.065941066 0.03322406 -129.11748 0 598300 -129.11748 -129.11748 -0.021577034 -0.066423684 -0.0015632702 0.0032558511 -129.11748 0 598357 -129.11748 -129.11748 0.00062374691 -0.0061247235 0.00070295661 0.0072930076 -129.11748 0 Loop time of 1.02835 on 1 procs for 709 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.116250867 -129.117478846 -129.117478846 Force two-norm initial, final = 0.463957 6.13642e-05 Force max component initial, final = 0.444705 2.03951e-05 Final line search alpha, max atom move = 1 2.03951e-05 Iterations, force evaluations = 709 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81091 | 0.81091 | 0.81091 | 0.0 | 78.86 Neigh | 0.076421 | 0.076421 | 0.076421 | 0.0 | 7.43 Comm | 0.038804 | 0.038804 | 0.038804 | 0.0 | 3.77 Output | 0.00021482 | 0.00021482 | 0.00021482 | 0.0 | 0.02 Modify | 0.00075197 | 0.00075197 | 0.00075197 | 0.0 | 0.07 Other | | 0.1012 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48532 ave 48532 max 48532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48532 Ave neighs/atom = 418.379 Neighbor list builds = 84 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 598357 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 598357 -129.1165 -129.1165 -0.085408243 -40.050221 33.801868 5.9921279 -129.1165 0 598400 -129.11651 -129.11651 -0.024197495 -0.33132856 0.10550064 0.15323544 -129.11651 0 598500 -129.11651 -129.11651 0.026865817 -0.013531285 0.04507447 0.049054267 -129.11651 0 598600 -129.11651 -129.11651 0.0080751336 -0.00033078728 0.019441785 0.0051144031 -129.11651 0 598700 -129.11651 -129.11651 0.0027097757 -0.0013708348 0.0066940801 0.0028060818 -129.11651 0 598800 -129.11651 -129.11651 2.7410174e-06 1.7671526e-05 3.4213044e-05 -4.3661518e-05 -129.11651 0 598855 -129.11651 -129.11651 -1.881369e-08 -2.8243956e-08 1.647592e-07 -1.9295632e-07 -129.11651 0 Loop time of 0.701584 on 1 procs for 498 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.116504793 -129.11651481 -129.11651481 Force two-norm initial, final = 0.147537 9.55592e-10 Force max component initial, final = 0.111978 5.39488e-10 Final line search alpha, max atom move = 1 5.39488e-10 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59594 | 0.59594 | 0.59594 | 0.0 | 84.94 Neigh | 0.0039251 | 0.0039251 | 0.0039251 | 0.0 | 0.56 Comm | 0.024971 | 0.024971 | 0.024971 | 0.0 | 3.56 Output | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.02 Modify | 0.0005579 | 0.0005579 | 0.0005579 | 0.0 | 0.08 Other | | 0.07608 | | | 10.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48508 ave 48508 max 48508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48508 Ave neighs/atom = 418.172 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 598855 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 598855 -129.08366 -129.08366 54.781565 -52.440029 49.822617 166.96211 -129.08366 0 598900 -129.08486 -129.08486 1.4675525 -2.5113735 -5.7272986 12.64133 -129.08486 0 599000 -129.08493 -129.08493 0.67608348 0.73162972 0.844369 0.45225172 -129.08493 0 599100 -129.08493 -129.08493 0.045160822 0.024168625 0.015936685 0.095377155 -129.08493 0 599200 -129.08493 -129.08493 -0.058917032 -0.093032258 -0.025268798 -0.05845004 -129.08493 0 599300 -129.08493 -129.08493 0.00081771044 3.7635448e-05 -0.00036215522 0.0027776511 -129.08493 0 599400 -129.08493 -129.08493 0.00018153917 0.00030442756 -0.00021371291 0.00045390286 -129.08493 0 599419 -129.08493 -129.08493 -0.00043911714 0.0018504989 0.00077402716 -0.0039418775 -129.08493 0 Loop time of 0.83558 on 1 procs for 564 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.083659242 -129.084928451 -129.084928451 Force two-norm initial, final = 0.519236 1.30212e-05 Force max component initial, final = 0.466815 1.10206e-05 Final line search alpha, max atom move = 1 1.10206e-05 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64881 | 0.64881 | 0.64881 | 0.0 | 77.65 Neigh | 0.075678 | 0.075678 | 0.075678 | 0.0 | 9.06 Comm | 0.030919 | 0.030919 | 0.030919 | 0.0 | 3.70 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.02 Modify | 0.00063038 | 0.00063038 | 0.00063038 | 0.0 | 0.08 Other | | 0.07941 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48484 ave 48484 max 48484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48484 Ave neighs/atom = 417.966 Neighbor list builds = 74 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 599419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 599419 -129.02874 -129.02874 98.49263 -54.349681 58.921119 290.90645 -129.02874 0 599500 -129.03226 -129.03226 -1.3544702 -2.4899334 -2.1961435 0.62266634 -129.03226 0 599600 -129.03232 -129.03232 0.15043529 0.50213837 -0.13673575 0.085903244 -129.03232 0 599700 -129.03232 -129.03232 -0.23809572 0.11888786 -0.05918217 -0.77399286 -129.03232 0 599800 -129.03232 -129.03232 -0.0025070186 -0.0075664401 0.0059069902 -0.005861606 -129.03232 0 599900 -129.03232 -129.03232 0.023000364 0.018719077 0.018353363 0.031928652 -129.03232 0 600000 -129.03232 -129.03232 -0.0024289891 -0.0036334782 0.0012684695 -0.0049219587 -129.03232 0 600012 -129.03232 -129.03232 0.0014752732 0.0012424511 0.00021441232 0.002968956 -129.03232 0 Loop time of 0.881884 on 1 procs for 593 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.028741235 -129.032318948 -129.032318948 Force two-norm initial, final = 0.86224 2.50722e-05 Force max component initial, final = 0.813484 8.30175e-06 Final line search alpha, max atom move = 1 8.30175e-06 Iterations, force evaluations = 593 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67443 | 0.67443 | 0.67443 | 0.0 | 76.48 Neigh | 0.091266 | 0.091266 | 0.091266 | 0.0 | 10.35 Comm | 0.033069 | 0.033069 | 0.033069 | 0.0 | 3.75 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.01 Modify | 0.00062966 | 0.00062966 | 0.00062966 | 0.0 | 0.07 Other | | 0.08236 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48404 ave 48404 max 48404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48404 Ave neighs/atom = 417.276 Neighbor list builds = 98 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 600012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 600012 -128.96484 -128.96484 118.51686 -56.444664 60.201658 351.7936 -128.96484 0 600100 -128.96979 -128.96979 7.1451172 -0.070157037 14.154931 7.3505773 -128.96979 0 600200 -128.96991 -128.96991 0.10525075 -0.13615683 0.30518 0.14672909 -128.96991 0 600300 -128.96991 -128.96991 0.22240654 0.20464649 0.083671464 0.37890165 -128.96991 0 600400 -128.96991 -128.96991 0.015250508 0.01623932 -0.0018471952 0.0313594 -128.96991 0 600500 -128.96991 -128.96991 -0.0091263264 -0.017781318 -0.0024119236 -0.0071857372 -128.96991 0 600600 -128.96991 -128.96991 -0.0015734494 -0.0011264243 -0.0021875032 -0.0014064206 -128.96991 0 600666 -128.96991 -128.96991 -6.1711674e-05 -3.9948266e-05 -7.5012803e-05 -7.0173952e-05 -128.96991 0 Loop time of 1.01717 on 1 procs for 654 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.96483827 -128.969913044 -128.969913044 Force two-norm initial, final = 1.03316 3.15049e-07 Force max component initial, final = 0.984029 2.09878e-07 Final line search alpha, max atom move = 1 2.09878e-07 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74128 | 0.74128 | 0.74128 | 0.0 | 72.88 Neigh | 0.1451 | 0.1451 | 0.1451 | 0.0 | 14.26 Comm | 0.039352 | 0.039352 | 0.039352 | 0.0 | 3.87 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.01 Modify | 0.00067472 | 0.00067472 | 0.00067472 | 0.0 | 0.07 Other | | 0.09062 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48400 ave 48400 max 48400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48400 Ave neighs/atom = 417.241 Neighbor list builds = 152 Dangerous builds = 103 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 600666 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 600666 -128.90108 -128.90108 123.03168 -52.331139 56.504256 364.92193 -128.90108 0 600700 -128.90603 -128.90603 5.7366847 11.485029 -0.23563219 5.9606574 -128.90603 0 600800 -128.90641 -128.90641 -2.9855645 -2.7311343 -3.2462874 -2.9792719 -128.90641 0 600900 -128.90642 -128.90642 0.25161575 0.38874764 0.76547293 -0.39937331 -128.90642 0 601000 -128.90642 -128.90642 0.18649702 0.16822829 0.74573298 -0.35447021 -128.90642 0 601100 -128.90642 -128.90642 0.36869696 0.075100283 0.5632437 0.46774689 -128.90642 0 601200 -128.90642 -128.90642 -0.089205446 -0.15341245 -0.050798929 -0.063404956 -128.90642 0 601300 -128.90642 -128.90642 0.13832214 0.05631611 0.27037972 0.08827059 -128.90642 0 601400 -128.90642 -128.90642 -0.017709443 -0.017191715 -0.010776642 -0.025159972 -128.90642 0 601433 -128.90642 -128.90642 0.0023328001 -0.0024900613 -0.0019772207 0.011465682 -128.90642 0 Loop time of 1.11994 on 1 procs for 767 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.901076678 -128.906421442 -128.906421442 Force two-norm initial, final = 1.06645 4.80101e-05 Force max component initial, final = 1.0211 3.20809e-05 Final line search alpha, max atom move = 1 3.20809e-05 Iterations, force evaluations = 767 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86661 | 0.86661 | 0.86661 | 0.0 | 77.38 Neigh | 0.10621 | 0.10621 | 0.10621 | 0.0 | 9.48 Comm | 0.041542 | 0.041542 | 0.041542 | 0.0 | 3.71 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.02 Modify | 0.00078082 | 0.00078082 | 0.00078082 | 0.0 | 0.07 Other | | 0.1046 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48392 ave 48392 max 48392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48392 Ave neighs/atom = 417.172 Neighbor list builds = 118 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 601433 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 601433 -128.843 -128.843 115.12118 -47.712281 49.152305 343.92353 -128.843 0 601500 -128.84755 -128.84755 -1.3067819 0.15263088 -1.8623933 -2.2105834 -128.84755 0 601600 -128.84766 -128.84766 0.36165945 -0.1622018 0.23252876 1.0146514 -128.84766 0 601700 -128.84766 -128.84766 0.22918607 0.11314189 0.34793416 0.22648216 -128.84766 0 601800 -128.84766 -128.84766 0.013963293 0.015601669 0.027045251 -0.00075704303 -128.84766 0 601900 -128.84766 -128.84766 0.0014335517 -0.0063705074 0.015702388 -0.0050312251 -128.84766 0 601952 -128.84766 -128.84766 5.7378112e-05 0.0014694856 -0.0030465256 0.0017491744 -128.84766 0 Loop time of 0.809024 on 1 procs for 519 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.842999763 -128.847661097 -128.847661097 Force two-norm initial, final = 1.00258 1.07138e-05 Force max component initial, final = 0.962704 8.53034e-06 Final line search alpha, max atom move = 1 8.53034e-06 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6072 | 0.6072 | 0.6072 | 0.0 | 75.05 Neigh | 0.095066 | 0.095066 | 0.095066 | 0.0 | 11.75 Comm | 0.030856 | 0.030856 | 0.030856 | 0.0 | 3.81 Output | 0.00012827 | 0.00012827 | 0.00012827 | 0.0 | 0.02 Modify | 0.00055647 | 0.00055647 | 0.00055647 | 0.0 | 0.07 Other | | 0.07521 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48376 ave 48376 max 48376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48376 Ave neighs/atom = 417.034 Neighbor list builds = 102 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 601952 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 601952 -128.79318 -128.79318 99.638417 -40.841731 41.175256 298.58172 -128.79318 0 602000 -128.79659 -128.79659 -10.454519 -23.585326 -9.4454408 1.6672101 -128.79659 0 602100 -128.79672 -128.79672 1.1305746 0.0074230639 3.2532246 0.13107632 -128.79672 0 602200 -128.79672 -128.79672 0.052607218 0.43493948 0.46309396 -0.74021178 -128.79672 0 602300 -128.79672 -128.79672 -0.18529112 0.017441271 -0.33995941 -0.23335523 -128.79672 0 602400 -128.79672 -128.79672 0.048982435 0.029122058 0.049326951 0.068498296 -128.79672 0 602500 -128.79672 -128.79672 0.0032397528 0.002842695 -0.0034298792 0.010306443 -128.79672 0 602600 -128.79672 -128.79672 0.00046660275 0.001050606 0.00060360821 -0.00025440595 -128.79672 0 602629 -128.79672 -128.79672 0.002774595 0.010080506 0.00083762906 -0.00259435 -128.79672 0 Loop time of 1.00415 on 1 procs for 677 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.793181868 -128.796722277 -128.796722277 Force two-norm initial, final = 0.869747 2.9898e-05 Force max component initial, final = 0.836079 2.82379e-05 Final line search alpha, max atom move = 1 2.82379e-05 Iterations, force evaluations = 677 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77922 | 0.77922 | 0.77922 | 0.0 | 77.60 Neigh | 0.09006 | 0.09006 | 0.09006 | 0.0 | 8.97 Comm | 0.038284 | 0.038284 | 0.038284 | 0.0 | 3.81 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.02 Modify | 0.00070977 | 0.00070977 | 0.00070977 | 0.0 | 0.07 Other | | 0.09572 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7447 ave 7447 max 7447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48336 ave 48336 max 48336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48336 Ave neighs/atom = 416.69 Neighbor list builds = 94 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 602629 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 602629 -128.7529 -128.7529 81.358308 -32.372662 32.578126 243.86946 -128.7529 0 602700 -128.75521 -128.75521 -3.2346434 -6.6936803 -1.5491323 -1.4611178 -128.75521 0 602800 -128.75528 -128.75528 0.034862915 0.53735784 -0.36709363 -0.065675473 -128.75528 0 602900 -128.75528 -128.75528 0.32796893 0.014196966 0.2356008 0.73410904 -128.75528 0 603000 -128.75528 -128.75528 0.17161012 0.19221687 0.096005697 0.2266078 -128.75528 0 603100 -128.75528 -128.75528 0.14324568 0.040003895 0.30253704 0.087196115 -128.75528 0 603200 -128.75528 -128.75528 -0.014676693 -0.027865001 -0.0071770704 -0.0089880065 -128.75528 0 603300 -128.75528 -128.75528 -0.0023190546 0.0012412531 -0.0073653503 -0.0008330666 -128.75528 0 603400 -128.75528 -128.75528 4.2164284e-05 -2.2175111e-05 9.7207575e-05 5.1460387e-05 -128.75528 0 603467 -128.75528 -128.75528 -2.6118874e-06 -5.6723081e-06 6.8813126e-07 -2.8514853e-06 -128.75528 0 Loop time of 1.21295 on 1 procs for 838 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.752904747 -128.755277081 -128.755277081 Force two-norm initial, final = 0.709609 4.28045e-08 Force max component initial, final = 0.683092 1.58934e-08 Final line search alpha, max atom move = 1 1.58934e-08 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95907 | 0.95907 | 0.95907 | 0.0 | 79.07 Neigh | 0.091926 | 0.091926 | 0.091926 | 0.0 | 7.58 Comm | 0.044676 | 0.044676 | 0.044676 | 0.0 | 3.68 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.01 Modify | 0.00083637 | 0.00083637 | 0.00083637 | 0.0 | 0.07 Other | | 0.1163 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48335 ave 48335 max 48335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48335 Ave neighs/atom = 416.681 Neighbor list builds = 96 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 603467 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 603467 -128.72259 -128.72259 60.893839 -25.066659 23.850196 183.89798 -128.72259 0 603500 -128.72383 -128.72383 3.2812379 4.7129465 -2.6394143 7.7701815 -128.72383 0 603600 -128.72395 -128.72395 -0.65834961 -0.33494507 -0.38816684 -1.2519369 -128.72395 0 603700 -128.72395 -128.72395 0.0450513 -0.041980455 0.044051624 0.13308273 -128.72395 0 603800 -128.72395 -128.72395 0.049379769 0.11341291 -0.0071876807 0.041914076 -128.72395 0 603900 -128.72395 -128.72395 -0.003616935 0.015120118 -0.046387721 0.020416797 -128.72395 0 604000 -128.72395 -128.72395 -0.00013146444 0.0002258481 0.0058408425 -0.006461084 -128.72395 0 604100 -128.72395 -128.72395 1.4417503e-05 5.7219978e-05 1.322854e-05 -2.719601e-05 -128.72395 0 604200 -128.72395 -128.72395 -6.9391322e-08 -2.9885356e-09 -1.5302382e-07 -5.2161614e-08 -128.72395 0 604300 -128.72395 -128.72395 -2.5481216e-09 -8.6201765e-09 -8.1275317e-09 9.1033432e-09 -128.72395 0 604344 -128.72395 -128.72395 7.9172655e-11 -6.72253e-10 1.7191063e-10 7.3786033e-10 -128.72395 0 Loop time of 1.23762 on 1 procs for 877 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.72258561 -128.72395167 -128.72395167 Force two-norm initial, final = 0.535076 5.03813e-12 Force max component initial, final = 0.515245 2.06732e-12 Final line search alpha, max atom move = 1 2.06732e-12 Iterations, force evaluations = 877 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.002 | 1.002 | 1.002 | 0.0 | 80.96 Neigh | 0.067862 | 0.067862 | 0.067862 | 0.0 | 5.48 Comm | 0.044663 | 0.044663 | 0.044663 | 0.0 | 3.61 Output | 0.00020242 | 0.00020242 | 0.00020242 | 0.0 | 0.02 Modify | 0.00088358 | 0.00088358 | 0.00088358 | 0.0 | 0.07 Other | | 0.122 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48327 ave 48327 max 48327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48327 Ave neighs/atom = 416.612 Neighbor list builds = 76 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 604344 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 604344 -128.70247 -128.70247 39.211899 -19.163238 15.254035 121.5449 -128.70247 0 604400 -128.70305 -128.70305 -4.6877896 -3.5873583 -10.327207 -0.14880391 -128.70305 0 604500 -128.70307 -128.70307 -0.68402271 -1.7762231 0.80569898 -1.081544 -128.70307 0 604600 -128.70307 -128.70307 -0.013254969 -0.15269949 0.026632928 0.086301652 -128.70307 0 604700 -128.70307 -128.70307 0.019242155 -0.16947402 0.013867868 0.21333261 -128.70307 0 604800 -128.70307 -128.70307 0.00017950849 -0.00060924446 0.00078166886 0.00036610108 -128.70307 0 604900 -128.70307 -128.70307 3.1247077e-06 4.270871e-07 -9.4930912e-06 1.8440127e-05 -128.70307 0 605000 -128.70307 -128.70307 3.6698505e-08 1.6713423e-07 -2.0419564e-08 -3.6619154e-08 -128.70307 0 605062 -128.70307 -128.70307 -3.5255304e-07 -3.3620212e-07 -3.9807428e-07 -3.2338271e-07 -128.70307 0 Loop time of 1.01105 on 1 procs for 718 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.702469396 -128.703074554 -128.703074554 Force two-norm initial, final = 0.354551 1.72232e-09 Force max component initial, final = 0.340614 1.11569e-09 Final line search alpha, max atom move = 1 1.11569e-09 Iterations, force evaluations = 718 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82217 | 0.82217 | 0.82217 | 0.0 | 81.32 Neigh | 0.051643 | 0.051643 | 0.051643 | 0.0 | 5.11 Comm | 0.036461 | 0.036461 | 0.036461 | 0.0 | 3.61 Output | 0.00016737 | 0.00016737 | 0.00016737 | 0.0 | 0.02 Modify | 0.00076604 | 0.00076604 | 0.00076604 | 0.0 | 0.08 Other | | 0.09984 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48375 ave 48375 max 48375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48375 Ave neighs/atom = 417.026 Neighbor list builds = 58 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 605062 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 605062 -128.69255 -128.69255 20.674772 -7.2178123 7.5941444 61.647983 -128.69255 0 605100 -128.69269 -128.69269 -3.1385518 -2.4394332 -5.282966 -1.6932561 -128.69269 0 605200 -128.6927 -128.6927 0.028767996 -0.071760339 0.016670711 0.14139362 -128.6927 0 605300 -128.6927 -128.6927 -0.1144918 -0.23397364 -0.22596186 0.1164601 -128.6927 0 605400 -128.6927 -128.6927 0.059578279 0.076397439 0.10885788 -0.0065204845 -128.6927 0 605500 -128.6927 -128.6927 0.0067563813 0.0099108875 0.010168112 0.00019014426 -128.6927 0 605600 -128.6927 -128.6927 0.0010473969 0.00045467345 0.0010965058 0.0015910114 -128.6927 0 605700 -128.6927 -128.6927 7.1340008e-05 -0.00033810777 -3.2868533e-05 0.00058499633 -128.6927 0 605800 -128.6927 -128.6927 5.209301e-08 8.7952706e-07 -8.3719183e-07 1.1394381e-07 -128.6927 0 605900 -128.6927 -128.6927 -6.1601389e-10 -1.8802708e-09 6.8892218e-10 -6.5669304e-10 -128.6927 0 605941 -128.6927 -128.6927 -1.2722083e-09 -1.295333e-09 -1.6669289e-09 -8.543631e-10 -128.6927 0 Loop time of 1.2238 on 1 procs for 879 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.692548313 -128.692704079 -128.692704079 Force two-norm initial, final = 0.178702 8.57481e-12 Force max component initial, final = 0.172784 4.67231e-12 Final line search alpha, max atom move = 1 4.67231e-12 Iterations, force evaluations = 879 1758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0215 | 1.0215 | 1.0215 | 0.0 | 83.47 Neigh | 0.031872 | 0.031872 | 0.031872 | 0.0 | 2.60 Comm | 0.043371 | 0.043371 | 0.043371 | 0.0 | 3.54 Output | 0.00025058 | 0.00025058 | 0.00025058 | 0.0 | 0.02 Modify | 0.00095367 | 0.00095367 | 0.00095367 | 0.0 | 0.08 Other | | 0.1258 | | | 10.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48375 ave 48375 max 48375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48375 Ave neighs/atom = 417.026 Neighbor list builds = 34 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 605941 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 605941 -128.69283 -128.69283 -0.83459175 -0.86267126 -0.31961126 -1.3214927 -128.69283 0 606000 -128.69283 -128.69283 0.0048978169 -0.0018995381 0.010712767 0.0058802221 -128.69283 0 606062 -128.69283 -128.69283 0.00011074481 0.00065568512 0.00028806291 -0.00061151361 -128.69283 0 Loop time of 0.160071 on 1 procs for 121 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.692828507 -128.692828528 -128.692828528 Force two-norm initial, final = 0.00451745 4.67689e-06 Force max component initial, final = 0.00370409 1.83786e-06 Final line search alpha, max atom move = 1 1.83786e-06 Iterations, force evaluations = 121 242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13797 | 0.13797 | 0.13797 | 0.0 | 86.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0054753 | 0.0054753 | 0.0054753 | 0.0 | 3.42 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.01 Modify | 0.00010848 | 0.00010848 | 0.00010848 | 0.0 | 0.07 Other | | 0.01649 | | | 10.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48379 ave 48379 max 48379 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48379 Ave neighs/atom = 417.06 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 606062 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 606062 -128.70329 -128.70329 -20.333098 10.098914 -7.9900359 -63.108173 -128.70329 0 606100 -128.70344 -128.70344 -1.2399226 -2.0452309 0.35864891 -2.0331859 -128.70344 0 606200 -128.70345 -128.70345 -0.27302741 -0.48064399 0.20452481 -0.54296304 -128.70345 0 606300 -128.70345 -128.70345 0.026453242 0.18713498 -0.13876826 0.030993009 -128.70345 0 606368 -128.70345 -128.70345 -0.001815252 -0.0049170597 -0.00154816 0.0010194638 -128.70345 0 Loop time of 0.438573 on 1 procs for 306 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.703294606 -128.703450277 -128.703450277 Force two-norm initial, final = 0.183717 1.84787e-05 Force max component initial, final = 0.176889 1.37811e-05 Final line search alpha, max atom move = 1 1.37811e-05 Iterations, force evaluations = 306 612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34322 | 0.34322 | 0.34322 | 0.0 | 78.26 Neigh | 0.036731 | 0.036731 | 0.036731 | 0.0 | 8.38 Comm | 0.01615 | 0.01615 | 0.01615 | 0.0 | 3.68 Output | 6.5804e-05 | 6.5804e-05 | 6.5804e-05 | 0.0 | 0.02 Modify | 0.00032258 | 0.00032258 | 0.00032258 | 0.0 | 0.07 Other | | 0.04208 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48397 ave 48397 max 48397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48397 Ave neighs/atom = 417.216 Neighbor list builds = 40 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 606368 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 606368 -128.72396 -128.72396 -37.357443 18.420469 -14.631085 -115.86171 -128.72396 0 606400 -128.7245 -128.7245 5.1380278 6.5957787 -0.30365159 9.1219563 -128.7245 0 606500 -128.72454 -128.72454 -1.24197 -2.6214541 -0.38453175 -0.71992417 -128.72454 0 606600 -128.72454 -128.72454 -0.18050181 -0.082189874 -0.12605199 -0.33326356 -128.72454 0 606700 -128.72454 -128.72454 -0.0099043047 0.008866598 -0.06759701 0.029017498 -128.72454 0 606800 -128.72454 -128.72454 -0.0010399569 0.0077273486 -0.0068195947 -0.0040276246 -128.72454 0 606900 -128.72454 -128.72454 -0.00026720559 0.00060786453 -0.00084783226 -0.00056164903 -128.72454 0 607000 -128.72454 -128.72454 -6.260167e-06 -1.1354524e-06 -1.0273668e-05 -7.3713803e-06 -128.72454 0 607018 -128.72454 -128.72454 -1.8929381e-07 -5.9898095e-07 -3.2031244e-08 6.3130757e-08 -128.72454 0 Loop time of 0.965464 on 1 procs for 650 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.723956671 -128.724543115 -128.724543115 Force two-norm initial, final = 0.338032 2.8362e-09 Force max component initial, final = 0.324731 1.67853e-09 Final line search alpha, max atom move = 1 1.67853e-09 Iterations, force evaluations = 650 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75057 | 0.75057 | 0.75057 | 0.0 | 77.74 Neigh | 0.085049 | 0.085049 | 0.085049 | 0.0 | 8.81 Comm | 0.03615 | 0.03615 | 0.03615 | 0.0 | 3.74 Output | 0.00017643 | 0.00017643 | 0.00017643 | 0.0 | 0.02 Modify | 0.0006988 | 0.0006988 | 0.0006988 | 0.0 | 0.07 Other | | 0.09282 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48429 ave 48429 max 48429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48429 Ave neighs/atom = 417.491 Neighbor list builds = 92 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 607018 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 607018 -128.75471 -128.75471 -56.51475 22.858857 -21.774299 -170.62881 -128.75471 0 607100 -128.75598 -128.75598 8.9802565 3.169764 18.083692 5.687313 -128.75598 0 607200 -128.75601 -128.75601 0.18035855 0.58100351 -0.072874589 0.032946721 -128.75601 0 607300 -128.75601 -128.75601 -0.16082218 0.2983966 -0.82980881 0.048945671 -128.75601 0 607400 -128.75601 -128.75601 -0.041518112 0.047272426 -0.17496382 0.0031370615 -128.75601 0 607500 -128.75601 -128.75601 -0.0042412576 -0.03617059 0.014151345 0.009295472 -128.75601 0 607600 -128.75601 -128.75601 1.3805419e-05 9.9245942e-05 0.00011550753 -0.00017333722 -128.75601 0 607700 -128.75601 -128.75601 -2.8664543e-05 -4.3022574e-05 -6.9082355e-05 2.6111301e-05 -128.75601 0 607800 -128.75601 -128.75601 2.7660346e-09 4.7223429e-10 3.4125794e-10 7.4846114e-09 -128.75601 0 607823 -128.75601 -128.75601 1.8196484e-08 1.1847646e-08 2.8415001e-08 1.4326806e-08 -128.75601 0 Loop time of 1.17276 on 1 procs for 805 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.754712769 -128.756007488 -128.756007488 Force two-norm initial, final = 0.49617 1.0696e-10 Force max component initial, final = 0.478164 7.96146e-11 Final line search alpha, max atom move = 1 7.96146e-11 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94081 | 0.94081 | 0.94081 | 0.0 | 80.22 Neigh | 0.070976 | 0.070976 | 0.070976 | 0.0 | 6.05 Comm | 0.043129 | 0.043129 | 0.043129 | 0.0 | 3.68 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.01 Modify | 0.00085831 | 0.00085831 | 0.00085831 | 0.0 | 0.07 Other | | 0.1168 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48501 ave 48501 max 48501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48501 Ave neighs/atom = 418.112 Neighbor list builds = 78 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 607823 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 607823 -128.79542 -128.79542 -73.414089 27.747589 -28.166034 -219.82382 -128.79542 0 607900 -128.79754 -128.79754 0.74217938 2.0305956 0.086951397 0.10899112 -128.79754 0 608000 -128.79763 -128.79763 -0.023772249 -0.089987681 0.037375965 -0.018705032 -128.79763 0 608100 -128.79763 -128.79763 -0.20293697 -0.3666581 -0.0120297 -0.23012311 -128.79763 0 608200 -128.79763 -128.79763 -0.0076780334 0.0068121805 -0.0029649918 -0.026881289 -128.79763 0 608300 -128.79763 -128.79763 -0.012742673 -0.0087344886 -0.024570315 -0.004923217 -128.79763 0 608397 -128.79763 -128.79763 -0.00020073903 -0.00024552119 -0.00054591265 0.00018921677 -128.79763 0 Loop time of 0.868351 on 1 procs for 574 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.79542328 -128.797634821 -128.797634821 Force two-norm initial, final = 0.638802 1.95734e-06 Force max component initial, final = 0.615901 1.52917e-06 Final line search alpha, max atom move = 1 1.52917e-06 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66145 | 0.66145 | 0.66145 | 0.0 | 76.17 Neigh | 0.092014 | 0.092014 | 0.092014 | 0.0 | 10.60 Comm | 0.032802 | 0.032802 | 0.032802 | 0.0 | 3.78 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.01 Modify | 0.00063562 | 0.00063562 | 0.00063562 | 0.0 | 0.07 Other | | 0.08136 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48485 ave 48485 max 48485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48485 Ave neighs/atom = 417.974 Neighbor list builds = 94 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 608397 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 608397 -128.84548 -128.84548 -87.642755 35.87249 -34.511956 -264.2888 -128.84548 0 608400 -128.84572 -128.84572 30.272081 -85.595258 18.923925 157.48757 -128.84572 0 608500 -128.84866 -128.84866 -0.69466889 -0.89874135 -0.47060471 -0.7146606 -128.84866 0 608600 -128.84872 -128.84872 -1.2038468 0.77437906 -1.2308281 -3.1550913 -128.84872 0 608700 -128.84873 -128.84873 -0.21859921 0.37316825 -0.95006274 -0.078903146 -128.84873 0 608800 -128.84873 -128.84873 -0.0099738513 0.057612477 -0.019962927 -0.067571105 -128.84873 0 608900 -128.84873 -128.84873 0.082619943 0.024859403 0.12739013 0.095610295 -128.84873 0 609000 -128.84873 -128.84873 0.065342371 0.10814976 0.022239883 0.065637471 -128.84873 0 609100 -128.84873 -128.84873 -0.0028783378 0.018022856 -0.0092851046 -0.017372764 -128.84873 0 609200 -128.84873 -128.84873 0.00067048752 0.00085042061 7.7764135e-05 0.0010832778 -128.84873 0 609300 -128.84873 -128.84873 1.7768942e-05 1.3663179e-05 3.5531e-05 4.1126469e-06 -128.84873 0 609400 -128.84873 -128.84873 -7.7023966e-06 2.2946386e-05 -2.3701081e-05 -2.2352495e-05 -128.84873 0 609500 -128.84873 -128.84873 -7.2336191e-07 -1.0926987e-07 -1.3830823e-06 -6.7773354e-07 -128.84873 0 609600 -128.84873 -128.84873 -1.128394e-08 -8.5374562e-09 -1.5317608e-08 -9.9967555e-09 -128.84873 0 609678 -128.84873 -128.84873 -7.1040637e-10 -1.6756597e-09 -2.71623e-10 -1.839364e-10 -128.84873 0 Loop time of 1.92257 on 1 procs for 1281 steps with 116 atoms 96.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.845477291 -128.848727975 -128.848727975 Force two-norm initial, final = 0.769048 8.12324e-12 Force max component initial, final = 0.740288 4.69184e-12 Final line search alpha, max atom move = 1 4.69184e-12 Iterations, force evaluations = 1281 2562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5243 | 1.5243 | 1.5243 | 0.0 | 79.29 Neigh | 0.13986 | 0.13986 | 0.13986 | 0.0 | 7.27 Comm | 0.068506 | 0.068506 | 0.068506 | 0.0 | 3.56 Output | 0.00027299 | 0.00027299 | 0.00027299 | 0.0 | 0.01 Modify | 0.0013676 | 0.0013676 | 0.0013676 | 0.0 | 0.07 Other | | 0.1882 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48533 ave 48533 max 48533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48533 Ave neighs/atom = 418.388 Neighbor list builds = 156 Dangerous builds = 117 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 609678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 609678 -128.90342 -128.90342 -99.69797 41.150817 -41.933831 -298.31089 -128.90342 0 609700 -128.90711 -128.90711 7.6939621 -5.7610426 -3.9939522 32.836881 -128.90711 0 609800 -128.90764 -128.90764 0.52149135 0.021684916 0.70126886 0.84152028 -128.90764 0 609900 -128.90764 -128.90764 0.25312466 0.048514653 0.041697746 0.66916159 -128.90764 0 610000 -128.90765 -128.90765 0.021379256 -0.15612541 0.37683194 -0.15656877 -128.90765 0 610100 -128.90765 -128.90765 0.22153969 -0.1921165 0.58344481 0.27329075 -128.90765 0 610200 -128.90765 -128.90765 -0.0030547367 -0.0012298614 -0.0046628913 -0.0032714575 -128.90765 0 610300 -128.90765 -128.90765 -1.8674277e-05 -0.0013698457 0.0018759794 -0.00056215656 -128.90765 0 610400 -128.90765 -128.90765 -1.1079405e-07 -3.9599655e-07 1.1775445e-07 -5.4140051e-08 -128.90765 0 610466 -128.90765 -128.90765 -1.5558916e-09 -2.1605645e-08 3.2069684e-08 -1.5131714e-08 -128.90765 0 Loop time of 1.19377 on 1 procs for 788 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.90341792 -128.907645779 -128.907645779 Force two-norm initial, final = 0.869374 1.26559e-10 Force max component initial, final = 0.835324 8.97739e-11 Final line search alpha, max atom move = 1 8.97739e-11 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9294 | 0.9294 | 0.9294 | 0.0 | 77.85 Neigh | 0.10217 | 0.10217 | 0.10217 | 0.0 | 8.56 Comm | 0.044624 | 0.044624 | 0.044624 | 0.0 | 3.74 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.01 Modify | 0.0008533 | 0.0008533 | 0.0008533 | 0.0 | 0.07 Other | | 0.1165 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48493 ave 48493 max 48493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48493 Ave neighs/atom = 418.043 Neighbor list builds = 114 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 610466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 610466 -128.9664 -128.9664 -108.14137 43.020994 -48.587121 -318.85798 -128.9664 0 610500 -128.97084 -128.97084 -0.031467067 11.926933 -2.9039544 -9.1173799 -128.97084 0 610600 -128.97123 -128.97123 10.735095 -2.6956399 9.1032555 25.797668 -128.97123 0 610700 -128.97125 -128.97125 0.34049666 -0.12658473 0.84623586 0.30183887 -128.97125 0 610800 -128.97125 -128.97125 0.13242069 -0.15381342 0.39632786 0.15474762 -128.97125 0 610900 -128.97125 -128.97125 0.0011099871 0.0048827339 -0.0056225394 0.0040697667 -128.97125 0 611000 -128.97125 -128.97125 -1.6146492e-05 0.0017620378 -9.8914101e-05 -0.0017115632 -128.97125 0 611100 -128.97125 -128.97125 -6.8319611e-07 5.0163111e-07 -2.1132787e-06 -4.3794076e-07 -128.97125 0 611200 -128.97125 -128.97125 -1.2124702e-06 -2.7775724e-06 -2.3859435e-06 1.5261054e-06 -128.97125 0 611300 -128.97125 -128.97125 -4.9568392e-09 -5.1236841e-09 -4.1665062e-09 -5.5803273e-09 -128.97125 0 611306 -128.97125 -128.97125 -1.5902331e-09 -8.7407948e-09 1.6319677e-09 2.3381277e-09 -128.97125 0 Loop time of 1.35271 on 1 procs for 840 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.966402777 -128.971251135 -128.971251135 Force two-norm initial, final = 0.930036 2.67611e-11 Force max component initial, final = 0.892544 2.44551e-11 Final line search alpha, max atom move = 1 2.44551e-11 Iterations, force evaluations = 840 1680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99419 | 0.99419 | 0.99419 | 0.0 | 73.50 Neigh | 0.17941 | 0.17941 | 0.17941 | 0.0 | 13.26 Comm | 0.052909 | 0.052909 | 0.052909 | 0.0 | 3.91 Output | 0.00021219 | 0.00021219 | 0.00021219 | 0.0 | 0.02 Modify | 0.00088048 | 0.00088048 | 0.00088048 | 0.0 | 0.07 Other | | 0.1251 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48501 ave 48501 max 48501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48501 Ave neighs/atom = 418.112 Neighbor list builds = 186 Dangerous builds = 130 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 611306 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 611306 -129.02912 -129.02912 -103.41871 46.970793 -51.391107 -305.83583 -129.02912 0 611400 -129.03368 -129.03368 -2.9408719 -12.01273 11.564102 -8.3739871 -129.03368 0 611500 -129.03371 -129.03371 1.0452818 2.4558955 -0.6529543 1.3329043 -129.03371 0 611600 -129.03371 -129.03371 0.060363768 0.59193649 -0.3466872 -0.064157982 -129.03371 0 611700 -129.03371 -129.03371 -0.80876636 0.04838192 -0.56421152 -1.9104695 -129.03371 0 611800 -129.03371 -129.03371 -0.055058194 0.05596597 -0.077449181 -0.14369137 -129.03371 0 611900 -129.03371 -129.03371 -0.003250724 -0.0010646011 -0.0025243076 -0.0061632635 -129.03371 0 612000 -129.03371 -129.03371 -0.019466314 -0.0012869035 -0.00053230842 -0.05657973 -129.03371 0 612100 -129.03371 -129.03371 2.2495269e-06 2.4234039e-05 1.8584819e-05 -3.6070277e-05 -129.03371 0 612200 -129.03371 -129.03371 2.4678273e-09 1.5437712e-08 1.9316268e-08 -2.7350498e-08 -129.03371 0 612300 -129.03371 -129.03371 -2.2468287e-09 1.6874875e-09 -2.5535813e-09 -5.8743924e-09 -129.03371 0 612319 -129.03371 -129.03371 -1.2143644e-09 -1.4031092e-09 -6.0522996e-09 3.8123155e-09 -129.03371 0 Loop time of 1.54382 on 1 procs for 1013 steps with 116 atoms 95.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.029117835 -129.03371361 -129.03371361 Force two-norm initial, final = 0.896764 2.09202e-11 Force max component initial, final = 0.855774 1.69308e-11 Final line search alpha, max atom move = 1 1.69308e-11 Iterations, force evaluations = 1013 2026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2055 | 1.2055 | 1.2055 | 0.0 | 78.09 Neigh | 0.13381 | 0.13381 | 0.13381 | 0.0 | 8.67 Comm | 0.055212 | 0.055212 | 0.055212 | 0.0 | 3.58 Output | 0.00022507 | 0.00022507 | 0.00022507 | 0.0 | 0.01 Modify | 0.0010548 | 0.0010548 | 0.0010548 | 0.0 | 0.07 Other | | 0.148 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48517 ave 48517 max 48517 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48517 Ave neighs/atom = 418.25 Neighbor list builds = 148 Dangerous builds = 109 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 612319 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 612319 -129.08293 -129.08293 -88.726957 46.016378 -51.76888 -260.42837 -129.08293 0 612400 -129.08613 -129.08613 0.6023175 -17.597875 7.4841192 11.920709 -129.08613 0 612500 -129.08621 -129.08621 1.9135909 0.36574849 0.23876825 5.136256 -129.08621 0 612600 -129.08621 -129.08621 0.055159496 0.89389412 0.38082858 -1.1092442 -129.08621 0 612700 -129.08621 -129.08621 0.7343314 1.1936535 0.82368933 0.18565141 -129.08621 0 612800 -129.08621 -129.08621 0.29959812 -0.17210678 0.59562002 0.4752811 -129.08621 0 612900 -129.08621 -129.08621 -0.00089982833 -0.0040004427 0.00083065343 0.00047030429 -129.08621 0 613000 -129.08621 -129.08621 -0.0016994628 -0.00045381781 -0.0034279718 -0.0012165989 -129.08621 0 613094 -129.08621 -129.08621 2.4301163e-07 1.9708286e-07 3.119777e-07 2.1997434e-07 -129.08621 0 Loop time of 1.26133 on 1 procs for 775 steps with 116 atoms 91.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.08292853 -129.086212255 -129.086212255 Force two-norm initial, final = 0.769821 3.82378e-09 Force max component initial, final = 0.728465 8.72495e-10 Final line search alpha, max atom move = 1 8.72495e-10 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95743 | 0.95743 | 0.95743 | 0.0 | 75.91 Neigh | 0.15411 | 0.15411 | 0.15411 | 0.0 | 12.22 Comm | 0.044238 | 0.044238 | 0.044238 | 0.0 | 3.51 Output | 0.00015759 | 0.00015759 | 0.00015759 | 0.0 | 0.01 Modify | 0.00079441 | 0.00079441 | 0.00079441 | 0.0 | 0.06 Other | | 0.1046 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48581 ave 48581 max 48581 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48581 Ave neighs/atom = 418.802 Neighbor list builds = 156 Dangerous builds = 113 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 613094 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 613094 -129.11643 -129.11643 -53.243436 44.886647 -47.434208 -157.18275 -129.11643 0 613100 -129.11721 -129.11721 -32.710064 -23.665499 -49.359402 -25.105291 -129.11721 0 613200 -129.11763 -129.11763 -2.4847147 -3.8004526 -1.0900222 -2.5636692 -129.11763 0 613300 -129.11764 -129.11764 0.012286209 -0.11934989 0.086991168 0.069217346 -129.11764 0 613400 -129.11764 -129.11764 0.0062201624 -0.086364841 0.070786593 0.034238735 -129.11764 0 613500 -129.11764 -129.11764 4.5762244e-05 0.00035165034 0.00010754141 -0.00032190501 -129.11764 0 613591 -129.11764 -129.11764 -1.1876041e-05 -4.1355236e-05 -3.4363836e-05 4.0090948e-05 -129.11764 0 Loop time of 0.79986 on 1 procs for 497 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.116427868 -129.117640586 -129.117640586 Force two-norm initial, final = 0.485602 2.23807e-07 Force max component initial, final = 0.439543 1.15609e-07 Final line search alpha, max atom move = 1 1.15609e-07 Iterations, force evaluations = 497 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58302 | 0.58302 | 0.58302 | 0.0 | 72.89 Neigh | 0.10934 | 0.10934 | 0.10934 | 0.0 | 13.67 Comm | 0.032007 | 0.032007 | 0.032007 | 0.0 | 4.00 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.01 Modify | 0.00057006 | 0.00057006 | 0.00057006 | 0.0 | 0.07 Other | | 0.0748 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48641 ave 48641 max 48641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48641 Ave neighs/atom = 419.319 Neighbor list builds = 110 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 613591 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 613591 -129.1183 -129.1183 -0.74722187 40.403731 -37.135928 -5.5094686 -129.1183 0 613600 -129.11831 -129.11831 -0.39462492 -1.0531467 -1.0431796 0.91245156 -129.11831 0 613700 -129.11831 -129.11831 -0.037602982 0.0083290231 -0.033362678 -0.08777529 -129.11831 0 613800 -129.11831 -129.11831 -0.039967287 0.01278372 -0.011289619 -0.12139596 -129.11831 0 613900 -129.11831 -129.11831 -0.0027710489 -0.00015825659 -0.0081109535 -4.3936544e-05 -129.11831 0 614000 -129.11831 -129.11831 -5.8617741e-05 0.0018009041 -0.0015765165 -0.00040024074 -129.11831 0 614100 -129.11831 -129.11831 1.2850917e-07 2.4618574e-07 -9.4720428e-09 1.488138e-07 -129.11831 0 614193 -129.11831 -129.11831 -7.5253067e-10 -8.2195293e-10 -9.6876823e-10 -4.6687085e-10 -129.11831 0 Loop time of 0.848274 on 1 procs for 602 steps with 116 atoms 95.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.118302359 -129.118313252 -129.118313252 Force two-norm initial, final = 0.154252 5.01592e-12 Force max component initial, final = 0.112966 2.70881e-12 Final line search alpha, max atom move = 1 2.70881e-12 Iterations, force evaluations = 602 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72635 | 0.72635 | 0.72635 | 0.0 | 85.63 Neigh | 0.00564 | 0.00564 | 0.00564 | 0.0 | 0.66 Comm | 0.029348 | 0.029348 | 0.029348 | 0.0 | 3.46 Output | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 0.02 Modify | 0.00064135 | 0.00064135 | 0.00064135 | 0.0 | 0.08 Other | | 0.08615 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48641 ave 48641 max 48641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48641 Ave neighs/atom = 419.319 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 614193 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 614193 -129.08411 -129.08411 60.59486 29.11683 -18.828855 171.4966 -129.08411 0 614200 -129.08498 -129.08498 7.2045881 10.098153 -9.87833 21.393942 -129.08498 0 614300 -129.0854 -129.0854 -6.4889642 -4.6225762 -3.8049926 -11.039324 -129.0854 0 614400 -129.08541 -129.08541 -0.41062854 -0.55160856 -0.44390777 -0.23636929 -129.08541 0 614500 -129.08542 -129.08542 0.2223264 0.31062599 0.054799159 0.30155405 -129.08542 0 614600 -129.08542 -129.08542 0.015912717 0.012290506 0.027292009 0.0081556362 -129.08542 0 614700 -129.08542 -129.08542 0.0039925397 0.011472791 0.0021017639 -0.0015969362 -129.08542 0 614800 -129.08542 -129.08542 0.003594336 -0.0020947403 0.01083302 0.002044728 -129.08542 0 614900 -129.08542 -129.08542 -0.0027165119 0.0057157793 -0.016335629 0.0024703142 -129.08542 0 614984 -129.08542 -129.08542 -0.00023168231 -0.0002509594 -0.00027622245 -0.0001678651 -129.08542 0 Loop time of 1.22124 on 1 procs for 791 steps with 116 atoms 93.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.084111659 -129.085415448 -129.085415448 Force two-norm initial, final = 0.500466 1.28362e-06 Force max component initial, final = 0.479489 7.72452e-07 Final line search alpha, max atom move = 1 7.72452e-07 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93324 | 0.93324 | 0.93324 | 0.0 | 76.42 Neigh | 0.13409 | 0.13409 | 0.13409 | 0.0 | 10.98 Comm | 0.04379 | 0.04379 | 0.04379 | 0.0 | 3.59 Output | 0.00020409 | 0.00020409 | 0.00020409 | 0.0 | 0.02 Modify | 0.00085425 | 0.00085425 | 0.00085425 | 0.0 | 0.07 Other | | 0.1091 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48611 ave 48611 max 48611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48611 Ave neighs/atom = 419.06 Neighbor list builds = 116 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 614984 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 614984 -129.02025 -129.02025 114.54433 15.678879 -3.5441468 331.49826 -129.02025 0 615000 -129.02402 -129.02402 -62.799178 -108.15854 -93.37588 13.136884 -129.02402 0 615100 -129.02486 -129.02486 -0.45149583 0.64503912 2.2746129 -4.2741395 -129.02486 0 615200 -129.02488 -129.02488 0.40746273 0.42025042 0.35085397 0.4512838 -129.02488 0 615300 -129.02488 -129.02488 0.26543216 -0.10799588 0.19343281 0.71085955 -129.02488 0 615400 -129.02488 -129.02488 0.01066474 0.0041245486 0.08130922 -0.053439549 -129.02488 0 615500 -129.02488 -129.02488 0.00021681092 0.0023483207 -0.0019713148 0.00027342688 -129.02488 0 615600 -129.02488 -129.02488 0.00079570826 -0.0012620935 0.0046593095 -0.0010100912 -129.02488 0 615700 -129.02488 -129.02488 -5.0461254e-05 0.00058504044 -0.0005790927 -0.0001573315 -129.02488 0 615800 -129.02488 -129.02488 -3.3919878e-07 7.2347332e-07 -1.4708587e-05 1.2967518e-05 -129.02488 0 615900 -129.02488 -129.02488 1.0616157e-08 -2.2588474e-08 3.3216723e-08 2.1220221e-08 -129.02488 0 615966 -129.02488 -129.02488 -6.1484046e-10 -9.108505e-11 -6.8694931e-10 -1.066487e-09 -129.02488 0 Loop time of 1.72697 on 1 procs for 982 steps with 116 atoms 94.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.020252051 -129.024883667 -129.024883667 Force two-norm initial, final = 0.950179 5.02356e-12 Force max component initial, final = 0.927002 2.98212e-12 Final line search alpha, max atom move = 1 2.98212e-12 Iterations, force evaluations = 982 1964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3048 | 1.3048 | 1.3048 | 0.0 | 75.55 Neigh | 0.18431 | 0.18431 | 0.18431 | 0.0 | 10.67 Comm | 0.063019 | 0.063019 | 0.063019 | 0.0 | 3.65 Output | 0.00026107 | 0.00026107 | 0.00026107 | 0.0 | 0.02 Modify | 0.0012465 | 0.0012465 | 0.0012465 | 0.0 | 0.07 Other | | 0.1734 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48525 ave 48525 max 48525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48525 Ave neighs/atom = 418.319 Neighbor list builds = 120 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 615966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 615966 -128.94016 -128.94016 149.84648 -3.590582 10.028693 443.10132 -128.94016 0 616000 -128.9474 -128.9474 9.5615132 -58.332694 25.52832 61.488913 -128.9474 0 616100 -128.94795 -128.94795 0.21214775 -0.65768977 1.2427246 0.051408382 -128.94795 0 616200 -128.94796 -128.94796 0.19478662 -0.072261914 -0.28675565 0.94337741 -128.94796 0 616300 -128.94796 -128.94796 0.83838561 1.0070891 0.93135852 0.57670916 -128.94796 0 616400 -128.94796 -128.94796 -0.0058067882 -0.10621893 0.13658583 -0.047787268 -128.94796 0 616500 -128.94796 -128.94796 0.0012480969 0.0018538401 0.00077252131 0.0011179293 -128.94796 0 616600 -128.94796 -128.94796 1.385357e-06 3.128303e-06 3.8289467e-06 -2.8011789e-06 -128.94796 0 616700 -128.94796 -128.94796 2.4748252e-08 8.0756785e-07 9.6018753e-07 -1.6935106e-06 -128.94796 0 616800 -128.94796 -128.94796 1.3764626e-08 2.3734407e-08 2.4710781e-08 -7.1513107e-09 -128.94796 0 616818 -128.94796 -128.94796 2.0437939e-10 -3.160023e-10 7.4174098e-10 1.8739951e-10 -128.94796 0 Loop time of 1.44551 on 1 procs for 852 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.940164779 -128.947957798 -128.947957798 Force two-norm initial, final = 1.26848 4.96267e-12 Force max component initial, final = 1.2395 2.07569e-12 Final line search alpha, max atom move = 1 2.07569e-12 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0874 | 1.0874 | 1.0874 | 0.0 | 75.22 Neigh | 0.155 | 0.155 | 0.155 | 0.0 | 10.72 Comm | 0.056285 | 0.056285 | 0.056285 | 0.0 | 3.89 Output | 0.00024104 | 0.00024104 | 0.00024104 | 0.0 | 0.02 Modify | 0.0010583 | 0.0010583 | 0.0010583 | 0.0 | 0.07 Other | | 0.1455 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48461 ave 48461 max 48461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48461 Ave neighs/atom = 417.767 Neighbor list builds = 140 Dangerous builds = 88 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 616818 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 616818 -128.85614 -128.85614 165.42111 -12.532625 17.302396 491.49356 -128.85614 0 616900 -128.86524 -128.86524 11.592851 -4.0258234 13.21387 25.590507 -128.86524 0 617000 -128.86544 -128.86544 0.54567268 1.655217 0.53105808 -0.54925704 -128.86544 0 617100 -128.86544 -128.86544 -0.045474648 -0.89545534 0.57516331 0.18386808 -128.86544 0 617200 -128.86544 -128.86544 -0.10031016 -0.13827257 0.0039115464 -0.16656945 -128.86544 0 617300 -128.86544 -128.86544 0.016563618 0.016609059 0.033726396 -0.00064460181 -128.86544 0 617400 -128.86544 -128.86544 0.005525281 0.0039861702 0.017418258 -0.0048285852 -128.86544 0 617500 -128.86544 -128.86544 -0.0011603169 -0.0011353584 0.0058870596 -0.0082326519 -128.86544 0 617586 -128.86544 -128.86544 -0.0018798461 -0.022092835 0.030666718 -0.014213421 -128.86544 0 Loop time of 1.27916 on 1 procs for 768 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.856143108 -128.865439633 -128.865439633 Force two-norm initial, final = 1.40777 0.000114281 Force max component initial, final = 1.37546 8.58584e-05 Final line search alpha, max atom move = 1 8.58584e-05 Iterations, force evaluations = 768 1536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96074 | 0.96074 | 0.96074 | 0.0 | 75.11 Neigh | 0.13941 | 0.13941 | 0.13941 | 0.0 | 10.90 Comm | 0.049918 | 0.049918 | 0.049918 | 0.0 | 3.90 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.01 Modify | 0.00089169 | 0.00089169 | 0.00089169 | 0.0 | 0.07 Other | | 0.128 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48437 ave 48437 max 48437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48437 Ave neighs/atom = 417.56 Neighbor list builds = 137 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 617586 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 617586 -128.77597 -128.77597 161.85595 -23.690257 20.083153 489.17497 -128.77597 0 617600 -128.78331 -128.78331 0.069268561 -12.403861 21.346688 -8.7350214 -128.78331 0 617700 -128.78497 -128.78497 -2.4504027 11.873798 -3.1821735 -16.042833 -128.78497 0 617800 -128.78504 -128.78504 0.30017636 -0.16570638 0.85404244 0.21219301 -128.78504 0 617900 -128.78504 -128.78504 0.2365339 0.93197128 0.39651167 -0.61888124 -128.78504 0 618000 -128.78504 -128.78504 0.18804832 0.50572418 -0.15994982 0.21837062 -128.78504 0 618100 -128.78504 -128.78504 0.0012472811 -0.028909751 -0.013790987 0.046442581 -128.78504 0 618200 -128.78504 -128.78504 0.053451765 0.0017056493 0.049862581 0.10878707 -128.78504 0 618300 -128.78504 -128.78504 -0.039150751 0.14255043 -0.096529235 -0.16347344 -128.78504 0 618400 -128.78504 -128.78504 -0.030204768 0.018519374 -0.042027349 -0.067106328 -128.78504 0 618500 -128.78504 -128.78504 -0.00066539557 -0.00050211073 -0.0010092382 -0.00048483776 -128.78504 0 618600 -128.78504 -128.78504 0.00018563994 -0.00044918169 3.4992621e-06 0.0010026023 -128.78504 0 618700 -128.78504 -128.78504 -1.7030489e-08 3.4778728e-07 -2.3731752e-08 -3.75147e-07 -128.78504 0 618764 -128.78504 -128.78504 -8.6229659e-10 -3.2510641e-09 -2.2173532e-09 2.8815275e-09 -128.78504 0 Loop time of 1.93189 on 1 procs for 1178 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.775970523 -128.785040252 -128.785040252 Force two-norm initial, final = 1.40258 2.15239e-11 Force max component initial, final = 1.36963 9.1081e-12 Final line search alpha, max atom move = 1 9.1081e-12 Iterations, force evaluations = 1178 2355 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5177 | 1.5177 | 1.5177 | 0.0 | 78.56 Neigh | 0.14023 | 0.14023 | 0.14023 | 0.0 | 7.26 Comm | 0.071448 | 0.071448 | 0.071448 | 0.0 | 3.70 Output | 0.00030088 | 0.00030088 | 0.00030088 | 0.0 | 0.02 Modify | 0.0013998 | 0.0013998 | 0.0013998 | 0.0 | 0.07 Other | | 0.2008 | | | 10.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48417 ave 48417 max 48417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48417 Ave neighs/atom = 417.388 Neighbor list builds = 136 Dangerous builds = 86 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 618764 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 618764 -128.75434 -128.75434 56.574523 13.170618 -15.328567 171.88152 -128.75434 0 618800 -128.75546 -128.75546 -10.517307 6.1243888 -11.579712 -26.096597 -128.75546 0 618900 -128.75553 -128.75553 3.7425459 12.465654 1.3461546 -2.5841709 -128.75553 0 619000 -128.75554 -128.75554 -0.29575985 -0.23455027 -0.37149956 -0.28122971 -128.75554 0 619100 -128.75554 -128.75554 0.13805963 0.04856573 0.042085925 0.32352724 -128.75554 0 619200 -128.75554 -128.75554 -0.00032767071 -0.0014574846 0.00055080397 -7.6331496e-05 -128.75554 0 619300 -128.75554 -128.75554 -0.0011568516 -0.0012083134 -0.0014955231 -0.00076671816 -128.75554 0 619319 -128.75554 -128.75554 0.00028343028 -0.00023103161 0.00031045735 0.00077086509 -128.75554 0 Loop time of 0.91399 on 1 procs for 555 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.754337234 -128.755537656 -128.755537656 Force two-norm initial, final = 0.495099 2.42783e-06 Force max component initial, final = 0.481486 2.15937e-06 Final line search alpha, max atom move = 1 2.15937e-06 Iterations, force evaluations = 555 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69694 | 0.69694 | 0.69694 | 0.0 | 76.25 Neigh | 0.088306 | 0.088306 | 0.088306 | 0.0 | 9.66 Comm | 0.035317 | 0.035317 | 0.035317 | 0.0 | 3.86 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.02 Modify | 0.0006547 | 0.0006547 | 0.0006547 | 0.0 | 0.07 Other | | 0.09263 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48401 ave 48401 max 48401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48401 Ave neighs/atom = 417.25 Neighbor list builds = 92 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 619319 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 619319 -128.67337 -128.67337 153.03004 -25.211504 16.044121 468.25751 -128.67337 0 619400 -128.68133 -128.68133 6.9675119 -3.9820179 18.367589 6.5169648 -128.68133 0 619500 -128.68147 -128.68147 0.095455944 1.2792409 -0.9089598 -0.08391329 -128.68147 0 619600 -128.68148 -128.68148 -0.033535273 -0.69970508 0.34795562 0.25114364 -128.68148 0 619700 -128.68148 -128.68148 -0.020774498 -0.095535571 -0.28071153 0.31392361 -128.68148 0 619800 -128.68148 -128.68148 0.069889925 0.14746727 0.035567284 0.026635217 -128.68148 0 619900 -128.68148 -128.68148 -0.00087917441 -0.0025186435 0.0014194036 -0.0015382833 -128.68148 0 620000 -128.68148 -128.68148 -0.0027889686 -0.007009272 -0.00057028649 -0.00078734727 -128.68148 0 620100 -128.68148 -128.68148 0.00060681183 -0.00041733931 0.00080908269 0.0014286921 -128.68148 0 620200 -128.68148 -128.68148 4.1765715e-06 1.2138239e-06 4.4537695e-06 6.862121e-06 -128.68148 0 620285 -128.68148 -128.68148 -4.5619187e-09 3.6967641e-07 -2.9400411e-07 -8.9358062e-08 -128.68148 0 Loop time of 1.65465 on 1 procs for 966 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.673370369 -128.68148288 -128.68148288 Force two-norm initial, final = 1.34208 1.35042e-09 Force max component initial, final = 1.31196 1.03635e-09 Final line search alpha, max atom move = 1 1.03635e-09 Iterations, force evaluations = 966 1932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.284 | 1.284 | 1.284 | 0.0 | 77.60 Neigh | 0.13061 | 0.13061 | 0.13061 | 0.0 | 7.89 Comm | 0.063027 | 0.063027 | 0.063027 | 0.0 | 3.81 Output | 0.0002377 | 0.0002377 | 0.0002377 | 0.0 | 0.01 Modify | 0.0012207 | 0.0012207 | 0.0012207 | 0.0 | 0.07 Other | | 0.1756 | | | 10.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48367 ave 48367 max 48367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48367 Ave neighs/atom = 416.957 Neighbor list builds = 116 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 620285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 620285 -128.61113 -128.61113 130.4605 -29.453582 13.591763 407.24332 -128.61113 0 620300 -128.61616 -128.61616 35.371454 26.955965 -0.65006324 79.808461 -128.61616 0 620400 -128.61734 -128.61734 -0.50815445 -1.0337769 -1.3088334 0.81814697 -128.61734 0 620500 -128.61734 -128.61734 0.042164963 0.5290336 -0.82398043 0.42144173 -128.61734 0 620600 -128.61734 -128.61734 -0.00063070237 0.078013681 -0.17233114 0.092425348 -128.61734 0 620700 -128.61734 -128.61734 -0.0019496868 -0.00083340191 -0.0035722465 -0.001443412 -128.61734 0 620800 -128.61734 -128.61734 -1.8304211e-05 0.00018517232 4.5430204e-05 -0.00028551515 -128.61734 0 620900 -128.61734 -128.61734 -1.5070911e-05 -1.2419465e-05 -1.9626834e-05 -1.3166433e-05 -128.61734 0 620903 -128.61734 -128.61734 4.588982e-06 9.5537152e-07 1.1258896e-05 1.5526782e-06 -128.61734 0 Loop time of 1.05306 on 1 procs for 618 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.611132796 -128.617344618 -128.617344618 Force two-norm initial, final = 1.16886 4.36444e-08 Force max component initial, final = 1.14158 3.15729e-08 Final line search alpha, max atom move = 1 3.15729e-08 Iterations, force evaluations = 618 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80068 | 0.80068 | 0.80068 | 0.0 | 76.03 Neigh | 0.10229 | 0.10229 | 0.10229 | 0.0 | 9.71 Comm | 0.040909 | 0.040909 | 0.040909 | 0.0 | 3.88 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.02 Modify | 0.00072479 | 0.00072479 | 0.00072479 | 0.0 | 0.07 Other | | 0.1083 | | | 10.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48319 ave 48319 max 48319 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48319 Ave neighs/atom = 416.543 Neighbor list builds = 104 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 620903 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 620903 -128.55911 -128.55911 108.81605 -29.057736 12.263619 343.24227 -128.55911 0 621000 -128.5635 -128.5635 -1.4386871 -1.0211567 -3.7660494 0.47114484 -128.5635 0 621100 -128.56357 -128.56357 -0.43551031 0.95300126 -0.86552646 -1.3940057 -128.56357 0 621200 -128.56358 -128.56358 0.36649615 0.30144177 0.47576136 0.3222853 -128.56358 0 621300 -128.56358 -128.56358 -0.030830364 -0.050414091 0.032667814 -0.074744814 -128.56358 0 621400 -128.56358 -128.56358 -0.03293571 0.045436557 -0.13287068 -0.011373007 -128.56358 0 621500 -128.56358 -128.56358 0.0096108004 0.030890975 -0.023087484 0.02102891 -128.56358 0 621600 -128.56358 -128.56358 0.045420398 0.070712364 0.049470894 0.016077936 -128.56358 0 621700 -128.56358 -128.56358 0.00050035446 0.00054470425 0.00053102306 0.00042533606 -128.56358 0 621800 -128.56358 -128.56358 7.1219154e-05 0.00011129063 2.8444056e-05 7.3922778e-05 -128.56358 0 621900 -128.56358 -128.56358 1.0654098e-06 5.190472e-07 1.518001e-06 1.1591813e-06 -128.56358 0 622000 -128.56358 -128.56358 -8.8578395e-10 3.2796864e-11 1.1442067e-09 -3.8343554e-09 -128.56358 0 622100 -128.56358 -128.56358 -5.1542036e-12 1.2361238e-10 -2.3234844e-10 9.3273446e-11 -128.56358 0 622107 -128.56358 -128.56358 -1.6600995e-09 -4.8396094e-10 -3.7496395e-09 -7.4669805e-10 -128.56358 0 Loop time of 1.93546 on 1 procs for 1204 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.559107441 -128.563576131 -128.563576131 Force two-norm initial, final = 0.986274 1.11263e-11 Force max component initial, final = 0.962586 1.0519e-11 Final line search alpha, max atom move = 1 1.0519e-11 Iterations, force evaluations = 1204 2408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5448 | 1.5448 | 1.5448 | 0.0 | 79.82 Neigh | 0.10897 | 0.10897 | 0.10897 | 0.0 | 5.63 Comm | 0.072512 | 0.072512 | 0.072512 | 0.0 | 3.75 Output | 0.00030041 | 0.00030041 | 0.00030041 | 0.0 | 0.02 Modify | 0.0013902 | 0.0013902 | 0.0013902 | 0.0 | 0.07 Other | | 0.2075 | | | 10.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48279 ave 48279 max 48279 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48279 Ave neighs/atom = 416.198 Neighbor list builds = 102 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 622107 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 622107 -128.5172 -128.5172 87.737371 -25.760236 10.896584 278.07576 -128.5172 0 622200 -128.52012 -128.52012 -0.98189339 -0.16438752 -2.5994761 -0.18181652 -128.52012 0 622300 -128.52017 -128.52017 -0.13840035 -0.89566497 1.9948606 -1.5143967 -128.52017 0 622400 -128.52017 -128.52017 0.42756235 -0.043044459 0.57449186 0.75123965 -128.52017 0 622500 -128.52017 -128.52017 0.066772688 -0.13583733 -0.67517356 1.011329 -128.52017 0 622600 -128.52017 -128.52017 -0.017187702 0.010497721 -0.028279613 -0.033781214 -128.52017 0 622700 -128.52017 -128.52017 -2.5043918e-05 -0.00051953528 0.00041753066 2.6872863e-05 -128.52017 0 622800 -128.52017 -128.52017 -6.270057e-07 -1.8007492e-05 1.7764764e-05 -1.6382888e-06 -128.52017 0 622900 -128.52017 -128.52017 1.1384604e-08 -1.3460228e-08 1.3123504e-08 3.4490536e-08 -128.52017 0 622988 -128.52017 -128.52017 -6.1810794e-11 9.9177534e-10 -1.7364454e-09 5.5923772e-10 -128.52017 0 Loop time of 1.5264 on 1 procs for 881 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.517204889 -128.520169437 -128.520169437 Force two-norm initial, final = 0.799702 7.30245e-12 Force max component initial, final = 0.780127 4.87286e-12 Final line search alpha, max atom move = 1 4.87286e-12 Iterations, force evaluations = 881 1762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1538 | 1.1538 | 1.1538 | 0.0 | 75.59 Neigh | 0.15388 | 0.15388 | 0.15388 | 0.0 | 10.08 Comm | 0.059823 | 0.059823 | 0.059823 | 0.0 | 3.92 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.01 Modify | 0.0010858 | 0.0010858 | 0.0010858 | 0.0 | 0.07 Other | | 0.1576 | | | 10.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48231 ave 48231 max 48231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48231 Ave neighs/atom = 415.784 Neighbor list builds = 150 Dangerous builds = 96 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 622988 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 622988 -128.48508 -128.48508 67.178335 -20.511495 7.7851679 214.26133 -128.48508 0 623000 -128.4865 -128.4865 8.8011596 18.230661 -4.3860786 12.558897 -128.4865 0 623100 -128.48683 -128.48683 1.8889337 2.5929955 -0.58063633 3.6544418 -128.48683 0 623200 -128.48685 -128.48685 -1.0884095 -0.73030889 -1.7064439 -0.8284756 -128.48685 0 623300 -128.48686 -128.48686 -0.043788719 -0.078942966 -0.093334844 0.040911652 -128.48686 0 623400 -128.48686 -128.48686 -0.065126479 -0.090364273 -0.05582202 -0.049193143 -128.48686 0 623500 -128.48686 -128.48686 -0.004718596 -0.010173015 0.037006707 -0.04098948 -128.48686 0 623600 -128.48686 -128.48686 -0.0022125107 -0.002590585 0.0012552808 -0.0053022278 -128.48686 0 623700 -128.48686 -128.48686 -0.00035205618 -0.00076742193 -0.0011506717 0.00086192507 -128.48686 0 623800 -128.48686 -128.48686 -1.288931e-06 -2.5211139e-05 -3.0918632e-06 2.4436209e-05 -128.48686 0 623816 -128.48686 -128.48686 -2.5337143e-07 -1.4986808e-06 -5.3279748e-06 6.0665413e-06 -128.48686 0 Loop time of 1.43827 on 1 procs for 828 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.4850836 -128.486856325 -128.486856325 Force two-norm initial, final = 0.616217 3.05146e-08 Force max component initial, final = 0.601286 1.70247e-08 Final line search alpha, max atom move = 1 1.70247e-08 Iterations, force evaluations = 828 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0825 | 1.0825 | 1.0825 | 0.0 | 75.26 Neigh | 0.15066 | 0.15066 | 0.15066 | 0.0 | 10.47 Comm | 0.056088 | 0.056088 | 0.056088 | 0.0 | 3.90 Output | 0.00023127 | 0.00023127 | 0.00023127 | 0.0 | 0.02 Modify | 0.00099397 | 0.00099397 | 0.00099397 | 0.0 | 0.07 Other | | 0.1478 | | | 10.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48231 ave 48231 max 48231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48231 Ave neighs/atom = 415.784 Neighbor list builds = 144 Dangerous builds = 95 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 623816 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 623816 -128.46247 -128.46247 46.575807 -16.283916 5.1265074 150.88483 -128.46247 0 623900 -128.46334 -128.46334 -0.53088929 -0.11753956 -1.0906165 -0.38451185 -128.46334 0 624000 -128.46336 -128.46336 -0.18456671 -0.54891126 0.2917921 -0.29658096 -128.46336 0 624100 -128.46336 -128.46336 0.30192899 -0.071121661 0.46744702 0.50946162 -128.46336 0 624200 -128.46336 -128.46336 0.014208897 -0.028332325 0.017438699 0.053520319 -128.46336 0 624300 -128.46336 -128.46336 0.087709544 -0.078971322 0.19397177 0.14812819 -128.46336 0 624400 -128.46336 -128.46336 0.010153718 0.029385436 -0.0041583716 0.0052340898 -128.46336 0 624500 -128.46336 -128.46336 0.037128785 0.026584245 0.036531913 0.048270197 -128.46336 0 624600 -128.46336 -128.46336 0.0019272848 -0.002163454 -0.006752003 0.014697311 -128.46336 0 624700 -128.46336 -128.46336 0.00074552672 -0.00065334523 0.011134316 -0.0082443907 -128.46336 0 624800 -128.46336 -128.46336 0.00091134897 -0.010747956 0.0089276049 0.0045543979 -128.46336 0 624882 -128.46336 -128.46336 0.010435871 0.0088345971 0.011720703 0.010752314 -128.46336 0 Loop time of 1.76041 on 1 procs for 1066 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.462468615 -128.463360987 -128.463360987 Force two-norm initial, final = 0.434404 5.11292e-05 Force max component initial, final = 0.423534 3.29052e-05 Final line search alpha, max atom move = 1 3.29052e-05 Iterations, force evaluations = 1066 2132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3896 | 1.3896 | 1.3896 | 0.0 | 78.93 Neigh | 0.11338 | 0.11338 | 0.11338 | 0.0 | 6.44 Comm | 0.066612 | 0.066612 | 0.066612 | 0.0 | 3.78 Output | 0.00026321 | 0.00026321 | 0.00026321 | 0.0 | 0.01 Modify | 0.0012858 | 0.0012858 | 0.0012858 | 0.0 | 0.07 Other | | 0.1893 | | | 10.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48143 ave 48143 max 48143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48143 Ave neighs/atom = 415.026 Neighbor list builds = 106 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 624882 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 624882 -128.44908 -128.44908 27.870811 -8.8452851 3.3017321 89.155985 -128.44908 0 624900 -128.44935 -128.44935 2.7109583 7.3641709 -3.1377547 3.9064588 -128.44935 0 625000 -128.4494 -128.4494 0.6639705 0.41529314 1.0624215 0.51419684 -128.4494 0 625100 -128.4494 -128.4494 0.031846636 -0.080416656 0.054517422 0.12143914 -128.4494 0 625200 -128.4494 -128.4494 0.00058339298 0.00056411349 -8.1348781e-05 0.0012674142 -128.4494 0 625300 -128.4494 -128.4494 -2.8441913e-05 -5.2319053e-05 -6.7134567e-05 3.4127882e-05 -128.4494 0 625400 -128.4494 -128.4494 -1.5158265e-06 3.1090144e-06 -5.8849463e-06 -1.7715475e-06 -128.4494 0 625500 -128.4494 -128.4494 -2.1048069e-08 -9.1391811e-08 -6.0716743e-08 8.8964346e-08 -128.4494 0 625523 -128.4494 -128.4494 1.034165e-07 5.4521551e-10 2.6892228e-08 2.8281206e-07 -128.4494 0 Loop time of 1.06771 on 1 procs for 641 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.449082282 -128.449398969 -128.449398969 Force two-norm initial, final = 0.256492 8.04421e-10 Force max component initial, final = 0.250305 7.93997e-10 Final line search alpha, max atom move = 1 7.93997e-10 Iterations, force evaluations = 641 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83479 | 0.83479 | 0.83479 | 0.0 | 78.19 Neigh | 0.069279 | 0.069279 | 0.069279 | 0.0 | 6.49 Comm | 0.049484 | 0.049484 | 0.049484 | 0.0 | 4.63 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.02 Modify | 0.00077295 | 0.00077295 | 0.00077295 | 0.0 | 0.07 Other | | 0.1132 | | | 10.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48183 ave 48183 max 48183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48183 Ave neighs/atom = 415.371 Neighbor list builds = 66 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 625523 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 625523 -128.44483 -128.44483 9.0340951 -2.6522879 1.2507329 28.50384 -128.44483 0 625600 -128.44486 -128.44486 -1.2042076 -1.9177014 -1.0477446 -0.64717687 -128.44486 0 625700 -128.44486 -128.44486 -0.03357483 -0.028403697 -0.028191742 -0.044129052 -128.44486 0 625800 -128.44486 -128.44486 0.0016282167 0.0087775897 0.0033323653 -0.0072253048 -128.44486 0 625900 -128.44486 -128.44486 -0.00015122069 -0.00042684069 -1.8899159e-05 -7.9222373e-06 -128.44486 0 626000 -128.44486 -128.44486 -6.8674166e-06 3.5264518e-05 3.6713096e-05 -9.2579864e-05 -128.44486 0 626027 -128.44486 -128.44486 1.2745223e-06 -1.1676258e-05 -9.0853611e-06 2.4585186e-05 -128.44486 0 Loop time of 0.697155 on 1 procs for 504 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.444825161 -128.444858893 -128.444858893 Force two-norm initial, final = 0.0820463 1.28477e-07 Force max component initial, final = 0.0800332 6.90305e-08 Final line search alpha, max atom move = 1 6.90305e-08 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57914 | 0.57914 | 0.57914 | 0.0 | 83.07 Neigh | 0.019643 | 0.019643 | 0.019643 | 0.0 | 2.82 Comm | 0.025165 | 0.025165 | 0.025165 | 0.0 | 3.61 Output | 0.00010872 | 0.00010872 | 0.00010872 | 0.0 | 0.02 Modify | 0.00054359 | 0.00054359 | 0.00054359 | 0.0 | 0.08 Other | | 0.07256 | | | 10.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48175 ave 48175 max 48175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48175 Ave neighs/atom = 415.302 Neighbor list builds = 16 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 626027 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 626027 -128.4496 -128.4496 -8.8353097 3.5757544 -1.097179 -28.984504 -128.4496 0 626100 -128.44964 -128.44964 0.31547444 0.72645195 0.57532749 -0.35535612 -128.44964 0 626200 -128.44964 -128.44964 0.062775532 -0.13457206 0.52714303 -0.20424437 -128.44964 0 626300 -128.44964 -128.44964 0.011299197 0.23649358 -0.22619147 0.023595486 -128.44964 0 626400 -128.44964 -128.44964 -0.020581941 -0.0085346519 0.066696037 -0.11990721 -128.44964 0 626500 -128.44964 -128.44964 0.0028447112 -0.021805591 -0.064581122 0.094920847 -128.44964 0 626600 -128.44964 -128.44964 -0.0022963721 0.0091993491 0.024699352 -0.040787818 -128.44964 0 626700 -128.44964 -128.44964 0.00040697477 -0.010568424 0.0065960299 0.0051933186 -128.44964 0 626800 -128.44964 -128.44964 -0.0017175136 -0.00023938102 -0.0015727505 -0.0033404093 -128.44964 0 626900 -128.44964 -128.44964 7.8223117e-08 1.4033459e-07 -4.627029e-07 5.5703765e-07 -128.44964 0 626935 -128.44964 -128.44964 2.2083328e-08 6.7028476e-08 5.2142023e-08 -5.2920516e-08 -128.44964 0 Loop time of 2.46419 on 1 procs for 908 steps with 116 atoms 51.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.449603056 -128.449638026 -128.449638026 Force two-norm initial, final = 0.0836329 2.91564e-10 Force max component initial, final = 0.0813856 1.88202e-10 Final line search alpha, max atom move = 1 1.88202e-10 Iterations, force evaluations = 908 1816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.09 | 2.09 | 2.09 | 0.0 | 84.82 Neigh | 0.019088 | 0.019088 | 0.019088 | 0.0 | 0.77 Comm | 0.14248 | 0.14248 | 0.14248 | 0.0 | 5.78 Output | 0.00022769 | 0.00022769 | 0.00022769 | 0.0 | 0.01 Modify | 0.0010247 | 0.0010247 | 0.0010247 | 0.0 | 0.04 Other | | 0.2113 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48199 ave 48199 max 48199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48199 Ave neighs/atom = 415.509 Neighbor list builds = 20 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 626935 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 626935 -128.46346 -128.46346 -26.27262 9.3139746 -2.3484121 -85.783423 -128.46346 0 627000 -128.46375 -128.46375 -1.3417258 -1.147482 -4.94489 2.0671946 -128.46375 0 627100 -128.46377 -128.46377 -0.44685793 -0.028053303 -0.90557226 -0.40694822 -128.46377 0 627200 -128.46377 -128.46377 -0.17329669 -0.014650182 -0.36514139 -0.14009851 -128.46377 0 627300 -128.46377 -128.46377 -0.061938861 -0.039942787 -0.021256148 -0.12461765 -128.46377 0 627400 -128.46377 -128.46377 -0.040415082 -0.053904414 -0.052530706 -0.014810127 -128.46377 0 627500 -128.46377 -128.46377 0.031019447 0.050032377 0.084588582 -0.041562618 -128.46377 0 627600 -128.46377 -128.46377 0.0076099945 0.012600447 -0.0072560206 0.017485558 -128.46377 0 627644 -128.46377 -128.46377 6.5726274e-05 0.0019472238 -0.0045324787 0.0027824336 -128.46377 0 Loop time of 1.68095 on 1 procs for 709 steps with 116 atoms 61.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.463456739 -128.463766513 -128.463766513 Force two-norm initial, final = 0.246982 2.36328e-05 Force max component initial, final = 0.240863 1.27251e-05 Final line search alpha, max atom move = 1 1.27251e-05 Iterations, force evaluations = 709 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3657 | 1.3657 | 1.3657 | 0.0 | 81.25 Neigh | 0.12833 | 0.12833 | 0.12833 | 0.0 | 7.63 Comm | 0.03905 | 0.03905 | 0.03905 | 0.0 | 2.32 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.01 Modify | 0.0007894 | 0.0007894 | 0.0007894 | 0.0 | 0.05 Other | | 0.1469 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48199 ave 48199 max 48199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48199 Ave neighs/atom = 415.509 Neighbor list builds = 68 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 627644 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 627644 -128.48657 -128.48657 -43.796802 15.00869 -4.7295547 -141.66954 -128.48657 0 627700 -128.48739 -128.48739 13.60033 7.6952778 18.992114 14.113597 -128.48739 0 627800 -128.48743 -128.48743 1.3350332 2.0164785 -0.52619462 2.5148159 -128.48743 0 627900 -128.48743 -128.48743 -0.29958416 -0.070428344 -0.49764864 -0.33067551 -128.48743 0 628000 -128.48743 -128.48743 0.014407399 0.026686994 -0.0074823679 0.02401757 -128.48743 0 628100 -128.48743 -128.48743 0.00010523265 0.0019512093 0.0017053366 -0.0033408479 -128.48743 0 628200 -128.48743 -128.48743 0.00058941511 -0.00052048763 0.007495968 -0.005207235 -128.48743 0 628300 -128.48743 -128.48743 0.0033870508 0.002310135 0.0056514124 0.002199605 -128.48743 0 628400 -128.48743 -128.48743 -2.4001071e-05 0.00013932097 0.00015011663 -0.00036144081 -128.48743 0 628500 -128.48743 -128.48743 4.4082869e-08 3.3771284e-08 9.0358319e-08 8.1190042e-09 -128.48743 0 628569 -128.48743 -128.48743 -1.6918555e-09 -4.0910682e-10 -2.7469543e-09 -1.9195054e-09 -128.48743 0 Loop time of 2.16883 on 1 procs for 925 steps with 116 atoms 63.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.486573059 -128.487431116 -128.487431116 Force two-norm initial, final = 0.407786 1.06559e-11 Force max component initial, final = 0.397739 7.71089e-12 Final line search alpha, max atom move = 1 7.71089e-12 Iterations, force evaluations = 925 1850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7263 | 1.7263 | 1.7263 | 0.0 | 79.60 Neigh | 0.13533 | 0.13533 | 0.13533 | 0.0 | 6.24 Comm | 0.075914 | 0.075914 | 0.075914 | 0.0 | 3.50 Output | 0.00022483 | 0.00022483 | 0.00022483 | 0.0 | 0.01 Modify | 0.00099206 | 0.00099206 | 0.00099206 | 0.0 | 0.05 Other | | 0.23 | | | 10.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48263 ave 48263 max 48263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48263 Ave neighs/atom = 416.06 Neighbor list builds = 108 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 628569 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 628569 -128.51918 -128.51918 -62.194564 16.727811 -7.2303397 -196.08116 -128.51918 0 628600 -128.52068 -128.52068 1.1180615 -2.9382298 1.8563921 4.4360222 -128.52068 0 628700 -128.52086 -128.52086 -1.5669908 -1.2901911 -3.6265634 0.21578223 -128.52086 0 628800 -128.52086 -128.52086 0.06439849 0.075264557 0.079924635 0.038006278 -128.52086 0 628900 -128.52086 -128.52086 -0.051011812 -0.052366779 -0.048898931 -0.051769727 -128.52086 0 629000 -128.52086 -128.52086 0.0072148878 0.018035596 0.0021403822 0.001468685 -128.52086 0 629100 -128.52086 -128.52086 0.001114118 0.0001334882 -2.7710262e-05 0.0032365759 -128.52086 0 629200 -128.52086 -128.52086 0.00028836802 0.00042245083 0.00060946609 -0.00016681287 -128.52086 0 629300 -128.52086 -128.52086 4.7095562e-06 3.0585077e-05 5.8174382e-05 -7.4630791e-05 -128.52086 0 629400 -128.52086 -128.52086 -3.77991e-08 -5.2873293e-08 -1.2715874e-07 6.663473e-08 -128.52086 0 629474 -128.52086 -128.52086 2.3088699e-10 -5.4315667e-10 7.2442567e-10 5.1139198e-10 -128.52086 0 Loop time of 2.72137 on 1 procs for 905 steps with 116 atoms 58.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.519180913 -128.520858479 -128.520858479 Force two-norm initial, final = 0.563409 7.13643e-12 Force max component initial, final = 0.550404 2.03302e-12 Final line search alpha, max atom move = 1 2.03302e-12 Iterations, force evaluations = 905 1810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0715 | 2.0715 | 2.0715 | 0.0 | 76.12 Neigh | 0.22211 | 0.22211 | 0.22211 | 0.0 | 8.16 Comm | 0.08953 | 0.08953 | 0.08953 | 0.0 | 3.29 Output | 0.00026798 | 0.00026798 | 0.00026798 | 0.0 | 0.01 Modify | 0.0011387 | 0.0011387 | 0.0011387 | 0.0 | 0.04 Other | | 0.3368 | | | 12.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48263 ave 48263 max 48263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48263 Ave neighs/atom = 416.06 Neighbor list builds = 108 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 629474 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 629474 -128.56161 -128.56161 -79.260442 20.727187 -9.8042253 -248.70429 -128.56161 0 629500 -128.56406 -128.56406 -33.473766 6.9522153 -36.2091 -71.164413 -128.56406 0 629600 -128.56436 -128.56436 -0.080547891 0.61895153 -0.83079004 -0.029805159 -128.56436 0 629700 -128.56436 -128.56436 0.52452459 0.41788812 -0.33147347 1.4871591 -128.56436 0 629800 -128.56437 -128.56437 5.5638084 3.1670412 7.8971534 5.6272305 -128.56437 0 629900 -128.56437 -128.56437 -0.0037794991 -0.0024015453 -0.0069533618 -0.0019835902 -128.56437 0 629983 -128.56437 -128.56437 -1.7550523e-05 0.0023394142 -0.004322557 0.0019304913 -128.56437 0 Loop time of 1.97688 on 1 procs for 509 steps with 116 atoms 50.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.561610502 -128.564367989 -128.564367989 Force two-norm initial, final = 0.714557 1.49608e-05 Force max component initial, final = 0.697946 1.21271e-05 Final line search alpha, max atom move = 1 1.21271e-05 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.365 | 1.365 | 1.365 | 0.0 | 69.05 Neigh | 0.27662 | 0.27662 | 0.27662 | 0.0 | 13.99 Comm | 0.087703 | 0.087703 | 0.087703 | 0.0 | 4.44 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.01 Modify | 0.00067902 | 0.00067902 | 0.00067902 | 0.0 | 0.03 Other | | 0.2468 | | | 12.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48335 ave 48335 max 48335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48335 Ave neighs/atom = 416.681 Neighbor list builds = 136 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 629983 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 629983 -128.61412 -128.61412 -95.551727 22.892615 -10.616244 -298.93155 -128.61412 0 630000 -128.61758 -128.61758 4.226692 -0.015059199 -10.959668 23.654803 -128.61758 0 630100 -128.61816 -128.61816 -0.56248633 -0.41843357 0.5136382 -1.7826636 -128.61816 0 630200 -128.61819 -128.61819 0.17501523 0.10399355 0.20787255 0.2131796 -128.61819 0 630300 -128.61819 -128.61819 0.22672371 0.10597908 0.26376121 0.31043086 -128.61819 0 630400 -128.61819 -128.61819 -0.0056969617 0.0084278479 0.023767728 -0.049286461 -128.61819 0 630500 -128.61819 -128.61819 0.00037138801 0.00036241244 0.00037719641 0.00037455517 -128.61819 0 630600 -128.61819 -128.61819 4.329867e-05 8.4668906e-05 -2.7049707e-06 4.7932075e-05 -128.61819 0 630700 -128.61819 -128.61819 3.0021071e-07 3.0761327e-07 2.657719e-07 3.2724696e-07 -128.61819 0 630793 -128.61819 -128.61819 -6.5522836e-10 -1.0314156e-09 -1.6289369e-09 6.9466739e-10 -128.61819 0 Loop time of 2.56626 on 1 procs for 810 steps with 116 atoms 58.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.614117527 -128.618190613 -128.618190613 Force two-norm initial, final = 0.858292 1.64721e-11 Force max component initial, final = 0.838636 4.56835e-12 Final line search alpha, max atom move = 1 4.56835e-12 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8501 | 1.8501 | 1.8501 | 0.0 | 72.09 Neigh | 0.36195 | 0.36195 | 0.36195 | 0.0 | 14.10 Comm | 0.11108 | 0.11108 | 0.11108 | 0.0 | 4.33 Output | 0.00020218 | 0.00020218 | 0.00020218 | 0.0 | 0.01 Modify | 0.0011086 | 0.0011086 | 0.0011086 | 0.0 | 0.04 Other | | 0.2418 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48375 ave 48375 max 48375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48375 Ave neighs/atom = 417.026 Neighbor list builds = 124 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 630793 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 630793 -128.67682 -128.67682 -112.92646 22.279861 -14.620739 -346.4385 -128.67682 0 630800 -128.68053 -128.68053 -12.670029 -13.798187 -14.167314 -10.044585 -128.68053 0 630900 -128.68236 -128.68236 2.0048838 3.0063969 -3.083552 6.0918065 -128.68236 0 631000 -128.68241 -128.68241 1.170213 1.5397137 0.62624964 1.3446756 -128.68241 0 631100 -128.68242 -128.68242 -0.00046458297 -0.0019541445 0.00059628247 -3.5886872e-05 -128.68242 0 631200 -128.68242 -128.68242 -0.008438656 -0.0082664583 -0.011481709 -0.0055678009 -128.68242 0 631300 -128.68242 -128.68242 8.3700794e-06 -8.438343e-06 -3.5499334e-05 6.9047916e-05 -128.68242 0 631396 -128.68242 -128.68242 -8.6848787e-09 1.1868045e-07 -4.8084615e-09 -1.3992662e-07 -128.68242 0 Loop time of 1.5644 on 1 procs for 603 steps with 116 atoms 76.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.676820772 -128.682415969 -128.682415969 Force two-norm initial, final = 0.994027 1.36075e-09 Force max component initial, final = 0.971548 3.92412e-10 Final line search alpha, max atom move = 1 3.92412e-10 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1838 | 1.1838 | 1.1838 | 0.0 | 75.67 Neigh | 0.18204 | 0.18204 | 0.18204 | 0.0 | 11.64 Comm | 0.06368 | 0.06368 | 0.06368 | 0.0 | 4.07 Output | 0.00021386 | 0.00021386 | 0.00021386 | 0.0 | 0.01 Modify | 0.0008142 | 0.0008142 | 0.0008142 | 0.0 | 0.05 Other | | 0.1339 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48359 ave 48359 max 48359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48359 Ave neighs/atom = 416.888 Neighbor list builds = 158 Dangerous builds = 113 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 631396 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 631396 -128.74933 -128.74933 -126.42785 21.77535 -13.365938 -387.69296 -128.74933 0 631400 -128.75216 -128.75216 23.694087 181.27851 316.93246 -427.12871 -128.75216 0 631500 -128.7564 -128.7564 8.058292 18.950303 18.996121 -13.771548 -128.7564 0 631600 -128.75647 -128.75647 -1.4520551 -3.3096105 -1.0400786 -0.0064761851 -128.75647 0 631700 -128.75647 -128.75647 0.22453923 0.18102246 0.16766816 0.32492707 -128.75647 0 631800 -128.75647 -128.75647 -0.0027891712 -0.0029776355 -0.017554014 0.012164136 -128.75647 0 631900 -128.75647 -128.75647 -0.0099993298 -0.0079111701 0.0052630273 -0.027349847 -128.75647 0 632000 -128.75647 -128.75647 -0.02416328 -0.018239626 -0.024291026 -0.029959188 -128.75647 0 632100 -128.75647 -128.75647 -0.00026516688 -0.013834348 0.01436468 -0.0013258325 -128.75647 0 632200 -128.75647 -128.75647 6.08735e-07 -1.4497978e-05 4.7019992e-06 1.1622184e-05 -128.75647 0 632249 -128.75647 -128.75647 -7.3644175e-08 2.5039969e-07 -4.2247534e-07 -4.8856881e-08 -128.75647 0 Loop time of 2.09199 on 1 procs for 853 steps with 116 atoms 73.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.749332748 -128.756466676 -128.756466676 Force two-norm initial, final = 1.11141 1.40721e-09 Force max component initial, final = 1.08676 1.18375e-09 Final line search alpha, max atom move = 1 1.18375e-09 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6386 | 1.6386 | 1.6386 | 0.0 | 78.33 Neigh | 0.18899 | 0.18899 | 0.18899 | 0.0 | 9.03 Comm | 0.075855 | 0.075855 | 0.075855 | 0.0 | 3.63 Output | 0.00025916 | 0.00025916 | 0.00025916 | 0.0 | 0.01 Modify | 0.0011132 | 0.0011132 | 0.0011132 | 0.0 | 0.05 Other | | 0.1872 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48363 ave 48363 max 48363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48363 Ave neighs/atom = 416.922 Neighbor list builds = 126 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 632249 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 632249 -128.83014 -128.83014 -136.6474 16.247507 -12.039356 -414.15035 -128.83014 0 632300 -128.83792 -128.83792 15.394639 -7.6262083 33.13861 20.671514 -128.83792 0 632400 -128.83846 -128.83846 1.3719038 0.96659626 0.77145451 2.3776608 -128.83846 0 632500 -128.83849 -128.83849 1.3326016 -1.7911977 7.0831647 -1.2941622 -128.83849 0 632600 -128.83849 -128.83849 -0.033184783 -0.14008197 -0.29935513 0.33988275 -128.83849 0 632700 -128.83849 -128.83849 -0.095105338 -0.1277413 -0.091645236 -0.065929479 -128.83849 0 632800 -128.83849 -128.83849 -0.0052389752 -0.0030444466 -0.008343798 -0.0043286809 -128.83849 0 632900 -128.83849 -128.83849 -0.0016509144 -0.0025981423 -0.00016997006 -0.0021846308 -128.83849 0 633000 -128.83849 -128.83849 1.5305218e-05 4.8523077e-05 7.2451116e-05 -7.5058539e-05 -128.83849 0 633053 -128.83849 -128.83849 2.7722843e-08 2.7811529e-08 2.1002681e-08 3.435432e-08 -128.83849 0 Loop time of 1.9372 on 1 procs for 804 steps with 116 atoms 67.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.830142385 -128.838492774 -128.838492774 Force two-norm initial, final = 1.18643 4.40781e-10 Force max component initial, final = 1.16036 1.01751e-10 Final line search alpha, max atom move = 1 1.01751e-10 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2878 | 1.2878 | 1.2878 | 0.0 | 66.48 Neigh | 0.43321 | 0.43321 | 0.43321 | 0.0 | 22.36 Comm | 0.052418 | 0.052418 | 0.052418 | 0.0 | 2.71 Output | 0.00019431 | 0.00019431 | 0.00019431 | 0.0 | 0.01 Modify | 0.00083995 | 0.00083995 | 0.00083995 | 0.0 | 0.04 Other | | 0.1627 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48427 ave 48427 max 48427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48427 Ave neighs/atom = 417.474 Neighbor list builds = 191 Dangerous builds = 120 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 633053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 633053 -128.91569 -128.91569 -141.4783 8.0800343 -9.3865061 -423.12842 -128.91569 0 633100 -128.92411 -128.92411 -6.3130565 -24.107562 -5.3509178 10.519311 -128.92411 0 633200 -128.92457 -128.92457 0.58283049 -0.90035371 3.3297305 -0.68088531 -128.92457 0 633300 -128.92458 -128.92458 -0.057062061 -0.27188491 0.075716292 0.024982437 -128.92458 0 633400 -128.92458 -128.92458 -0.095773153 -0.13245172 -0.1311506 -0.023717143 -128.92458 0 633500 -128.92458 -128.92458 0.00041187044 -0.00027639854 0.00060885303 0.00090315682 -128.92458 0 633600 -128.92458 -128.92458 -0.00012845408 -0.00016843737 -0.00015058157 -6.6343316e-05 -128.92458 0 633700 -128.92458 -128.92458 4.7941546e-06 1.9976302e-05 2.4091645e-05 -2.9685482e-05 -128.92458 0 633800 -128.92458 -128.92458 -7.4899247e-08 -7.0161895e-08 -4.4396716e-08 -1.1013913e-07 -128.92458 0 633900 -128.92458 -128.92458 4.5477578e-09 5.2950045e-09 3.8203073e-09 4.5279616e-09 -128.92458 0 633942 -128.92458 -128.92458 4.4579319e-10 4.4089737e-09 2.1832774e-09 -5.2548715e-09 -128.92458 0 Loop time of 2.23669 on 1 procs for 889 steps with 116 atoms 63.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.915691172 -128.924579019 -128.924579019 Force two-norm initial, final = 1.21136 2.23437e-11 Force max component initial, final = 1.1849 1.47164e-11 Final line search alpha, max atom move = 1 1.47164e-11 Iterations, force evaluations = 889 1778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7775 | 1.7775 | 1.7775 | 0.0 | 79.47 Neigh | 0.18426 | 0.18426 | 0.18426 | 0.0 | 8.24 Comm | 0.082946 | 0.082946 | 0.082946 | 0.0 | 3.71 Output | 0.00024462 | 0.00024462 | 0.00024462 | 0.0 | 0.01 Modify | 0.00097728 | 0.00097728 | 0.00097728 | 0.0 | 0.04 Other | | 0.1907 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48427 ave 48427 max 48427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48427 Ave neighs/atom = 417.474 Neighbor list builds = 149 Dangerous builds = 95 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 633942 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 633942 -128.99985 -128.99985 -136.73518 -3.4094076 -3.8531206 -402.94302 -128.99985 0 634000 -129.0076 -129.0076 -7.5022151 -16.027726 -16.097625 9.6187059 -129.0076 0 634100 -129.00797 -129.00797 -0.56327544 -0.51822637 -2.7861361 1.6145362 -129.00797 0 634200 -129.00798 -129.00798 -0.084690181 0.023422 -0.08951492 -0.18797762 -129.00798 0 634300 -129.00798 -129.00798 0.00017599409 -0.028655077 0.030443365 -0.0012603059 -129.00798 0 634400 -129.00798 -129.00798 0.0019811338 5.2794735e-05 -0.0016117363 0.0075023428 -129.00798 0 634500 -129.00798 -129.00798 -8.2495375e-05 -0.00076830211 -0.00015883682 0.00067965281 -129.00798 0 634512 -129.00798 -129.00798 -9.4506303e-06 -9.1658855e-06 -5.4663405e-06 -1.3719665e-05 -129.00798 0 Loop time of 1.76561 on 1 procs for 570 steps with 116 atoms 51.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.999845667 -129.007976553 -129.007976553 Force two-norm initial, final = 1.1532 1.44713e-07 Force max component initial, final = 1.1278 3.84031e-08 Final line search alpha, max atom move = 1 3.84031e-08 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2264 | 1.2264 | 1.2264 | 0.0 | 69.46 Neigh | 0.22361 | 0.22361 | 0.22361 | 0.0 | 12.66 Comm | 0.12115 | 0.12115 | 0.12115 | 0.0 | 6.86 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.01 Modify | 0.00063276 | 0.00063276 | 0.00063276 | 0.0 | 0.04 Other | | 0.1937 | | | 10.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48475 ave 48475 max 48475 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48475 Ave neighs/atom = 417.888 Neighbor list builds = 140 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 634512 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 634512 -129.07286 -129.07286 -116.83648 -18.578911 7.7483838 -339.67891 -129.07286 0 634600 -129.07849 -129.07849 -9.2923658 -39.175399 -2.1266525 13.424954 -129.07849 0 634700 -129.07862 -129.07862 -0.28879525 -0.40309258 -0.64335983 0.18006666 -129.07862 0 634800 -129.07862 -129.07862 -0.21949028 -0.58294687 -0.43334802 0.35782406 -129.07862 0 634900 -129.07862 -129.07862 0.016987995 0.034745409 -0.047241033 0.063459609 -129.07862 0 635000 -129.07862 -129.07862 0.0036285846 0.0048425383 0.0058315508 0.00021166482 -129.07862 0 635100 -129.07862 -129.07862 0.0047598856 -0.002969135 0.0063246819 0.01092411 -129.07862 0 635200 -129.07862 -129.07862 0.00074138677 0.0014022924 6.3784734e-06 0.00081548948 -129.07862 0 635300 -129.07862 -129.07862 -6.1500965e-06 -7.3688248e-06 -5.0795167e-06 -6.0019482e-06 -129.07862 0 635377 -129.07862 -129.07862 -1.0506065e-09 2.6760535e-08 -3.1838387e-08 1.926033e-09 -129.07862 0 Loop time of 2.36532 on 1 procs for 865 steps with 116 atoms 62.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.07286412 -129.078624618 -129.078624618 Force two-norm initial, final = 0.973686 1.21743e-10 Force max component initial, final = 0.950278 8.90365e-11 Final line search alpha, max atom move = 1 8.90365e-11 Iterations, force evaluations = 865 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6747 | 1.6747 | 1.6747 | 0.0 | 70.80 Neigh | 0.43308 | 0.43308 | 0.43308 | 0.0 | 18.31 Comm | 0.071467 | 0.071467 | 0.071467 | 0.0 | 3.02 Output | 0.00020432 | 0.00020432 | 0.00020432 | 0.0 | 0.01 Modify | 0.0010002 | 0.0010002 | 0.0010002 | 0.0 | 0.04 Other | | 0.1848 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48540 ave 48540 max 48540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48540 Ave neighs/atom = 418.448 Neighbor list builds = 188 Dangerous builds = 145 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 635377 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 635377 -129.12243 -129.12243 -76.873969 -33.819849 23.947036 -220.74909 -129.12243 0 635400 -129.12456 -129.12456 44.458181 79.78829 10.389398 43.196854 -129.12456 0 635500 -129.12486 -129.12486 -0.29510279 -0.89541802 -0.65479271 0.66490236 -129.12486 0 635600 -129.12486 -129.12486 -0.13641488 -0.064639577 -0.042163048 -0.30244201 -129.12486 0 635700 -129.12486 -129.12486 -0.06799001 -0.095399681 -0.075820336 -0.032750013 -129.12486 0 635800 -129.12486 -129.12486 0.43777668 0.61488319 0.67815218 0.020294666 -129.12486 0 635900 -129.12486 -129.12486 0.0080442367 0.013787116 0.012122614 -0.0017770198 -129.12486 0 636000 -129.12486 -129.12486 0.048411801 0.062350419 0.11120107 -0.028316087 -129.12486 0 636032 -129.12486 -129.12486 0.0046554373 0.0031129575 0.0096344753 0.0012188792 -129.12486 0 Loop time of 1.47924 on 1 procs for 655 steps with 116 atoms 70.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.122434629 -129.124862636 -129.124862636 Force two-norm initial, final = 0.642703 4.06313e-05 Force max component initial, final = 0.617322 2.69351e-05 Final line search alpha, max atom move = 1 2.69351e-05 Iterations, force evaluations = 655 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2045 | 1.2045 | 1.2045 | 0.0 | 81.42 Neigh | 0.082989 | 0.082989 | 0.082989 | 0.0 | 5.61 Comm | 0.047577 | 0.047577 | 0.047577 | 0.0 | 3.22 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.01 Modify | 0.00073338 | 0.00073338 | 0.00073338 | 0.0 | 0.05 Other | | 0.1433 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48532 ave 48532 max 48532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48532 Ave neighs/atom = 418.379 Neighbor list builds = 76 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 636032 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 636032 -129.13818 -129.13818 -24.582875 -48.691624 39.877732 -64.934732 -129.13818 0 636100 -129.13838 -129.13838 -2.5838175 -8.499036 -4.5620935 5.309677 -129.13838 0 636200 -129.13839 -129.13839 0.31131781 -0.84457657 0.89041216 0.88811785 -129.13839 0 636300 -129.13839 -129.13839 0.081117463 0.021665753 0.04818571 0.17350093 -129.13839 0 636400 -129.13839 -129.13839 -0.35074711 -0.45165864 -0.19842502 -0.40215767 -129.13839 0 636500 -129.13839 -129.13839 -0.018652737 -0.019700782 -0.021025632 -0.015231797 -129.13839 0 636600 -129.13839 -129.13839 0.016791543 0.021727472 0.024607635 0.0040395228 -129.13839 0 636700 -129.13839 -129.13839 -0.0037285085 -0.0095652248 -0.010572887 0.0089525863 -129.13839 0 636800 -129.13839 -129.13839 0.00014214879 -0.0003776894 -0.00026286061 0.0010669964 -129.13839 0 636900 -129.13839 -129.13839 6.5022273e-06 0.00010316158 5.6205341e-06 -8.927543e-05 -129.13839 0 637000 -129.13839 -129.13839 5.4385233e-08 9.3470418e-08 6.8593295e-08 1.0919856e-09 -129.13839 0 637038 -129.13839 -129.13839 1.1741196e-10 6.5812225e-10 -2.1207829e-09 1.8148965e-09 -129.13839 0 Loop time of 3.00122 on 1 procs for 1006 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.138180549 -129.138390823 -129.138390823 Force two-norm initial, final = 0.256005 5.54515e-11 Force max component initial, final = 0.181545 1.2104e-11 Final line search alpha, max atom move = 1 1.2104e-11 Iterations, force evaluations = 1006 2012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3677 | 2.3677 | 2.3677 | 0.0 | 78.89 Neigh | 0.21473 | 0.21473 | 0.21473 | 0.0 | 7.15 Comm | 0.097276 | 0.097276 | 0.097276 | 0.0 | 3.24 Output | 0.00025582 | 0.00025582 | 0.00025582 | 0.0 | 0.01 Modify | 0.0011895 | 0.0011895 | 0.0011895 | 0.0 | 0.04 Other | | 0.3201 | | | 10.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48508 ave 48508 max 48508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48508 Ave neighs/atom = 418.172 Neighbor list builds = 80 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 637038 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 637038 -129.11874 -129.11874 32.128143 -60.994645 56.644319 100.73475 -129.11874 0 637100 -129.11922 -129.11922 -7.5611859 -16.870988 -0.58379432 -5.2287748 -129.11922 0 637200 -129.11923 -129.11923 0.17078718 0.10821814 0.065033674 0.33910973 -129.11923 0 637300 -129.11923 -129.11923 0.069316115 0.23123386 -0.033744944 0.01045943 -129.11923 0 637400 -129.11923 -129.11923 0.029530873 0.019542637 0.038957798 0.030092184 -129.11923 0 637500 -129.11923 -129.11923 0.0029060999 0.014629427 -0.010549866 0.0046387388 -129.11923 0 637549 -129.11923 -129.11923 -0.00028304308 -9.6908755e-05 0.00015791739 -0.00091013788 -129.11923 0 Loop time of 1.11681 on 1 procs for 511 steps with 116 atoms 65.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.118741611 -129.119229974 -129.119229974 Force two-norm initial, final = 0.370668 2.66386e-06 Force max component initial, final = 0.281615 2.54429e-06 Final line search alpha, max atom move = 1 2.54429e-06 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87147 | 0.87147 | 0.87147 | 0.0 | 78.03 Neigh | 0.10402 | 0.10402 | 0.10402 | 0.0 | 9.31 Comm | 0.027046 | 0.027046 | 0.027046 | 0.0 | 2.42 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.01 Modify | 0.00057554 | 0.00057554 | 0.00057554 | 0.0 | 0.05 Other | | 0.1136 | | | 10.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48484 ave 48484 max 48484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48484 Ave neighs/atom = 417.966 Neighbor list builds = 50 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 637549 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 637549 -129.07291 -129.07291 78.857632 -65.659563 67.304874 234.92759 -129.07291 0 637600 -129.07521 -129.07521 -3.2186355 -0.46844299 -4.3671275 -4.8203361 -129.07521 0 637700 -129.07535 -129.07535 2.4621809 1.6103018 6.0105197 -0.23427873 -129.07535 0 637800 -129.07536 -129.07536 0.040167264 -0.11182786 -0.21664374 0.44897339 -129.07536 0 637900 -129.07536 -129.07536 0.11787323 0.091981217 0.05129152 0.21034695 -129.07536 0 638000 -129.07536 -129.07536 -3.8706447e-06 0.03239664 -0.12723022 0.09482197 -129.07536 0 638100 -129.07536 -129.07536 -0.00013932799 0.00028959055 -0.00021484278 -0.00049273172 -129.07536 0 638200 -129.07536 -129.07536 -7.4987674e-06 8.1718901e-07 -1.0206095e-05 -1.3107396e-05 -129.07536 0 638300 -129.07536 -129.07536 9.7962914e-08 1.9125849e-07 1.0193333e-07 6.969281e-10 -129.07536 0 638310 -129.07536 -129.07536 -1.8847701e-07 -2.0583854e-07 -1.9792425e-07 -1.6166825e-07 -129.07536 0 Loop time of 1.64874 on 1 procs for 761 steps with 116 atoms 67.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.072913852 -129.07535565 -129.07535565 Force two-norm initial, final = 0.722347 9.26932e-10 Force max component initial, final = 0.656826 5.75732e-10 Final line search alpha, max atom move = 1 5.75732e-10 Iterations, force evaluations = 761 1522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2054 | 1.2054 | 1.2054 | 0.0 | 73.11 Neigh | 0.18857 | 0.18857 | 0.18857 | 0.0 | 11.44 Comm | 0.0576 | 0.0576 | 0.0576 | 0.0 | 3.49 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.01 Modify | 0.00080156 | 0.00080156 | 0.00080156 | 0.0 | 0.05 Other | | 0.1962 | | | 11.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48476 ave 48476 max 48476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48476 Ave neighs/atom = 417.897 Neighbor list builds = 100 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 638310 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 638310 -129.01392 -129.01392 109.5028 -62.098084 70.03484 320.57165 -129.01392 0 638400 -129.01808 -129.01808 -14.252567 -14.093791 -16.054727 -12.609184 -129.01808 0 638500 -129.01815 -129.01815 -0.76431451 -1.9967972 1.5434418 -1.8395882 -129.01815 0 638600 -129.01815 -129.01815 -0.14445518 -0.55560134 0.096419953 0.025815847 -129.01815 0 638700 -129.01815 -129.01815 -0.0059398449 0.0044573347 -0.011453429 -0.01082344 -129.01815 0 638800 -129.01815 -129.01815 -8.2253422e-05 -0.00048371354 9.7047021e-05 0.00013990626 -129.01815 0 638900 -129.01815 -129.01815 -1.9106335e-06 -2.7435392e-06 -1.7949131e-06 -1.1934482e-06 -129.01815 0 639000 -129.01815 -129.01815 -2.2135681e-08 1.246999e-07 -4.6557336e-08 -1.4454961e-07 -129.01815 0 639033 -129.01815 -129.01815 3.6405491e-09 6.0606415e-09 4.2636375e-09 5.9736826e-10 -129.01815 0 Loop time of 1.6784 on 1 procs for 723 steps with 116 atoms 64.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.013916528 -129.018147857 -129.018147857 Force two-norm initial, final = 0.953878 4.28544e-11 Force max component initial, final = 0.896479 1.69568e-11 Final line search alpha, max atom move = 1 1.69568e-11 Iterations, force evaluations = 723 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3204 | 1.3204 | 1.3204 | 0.0 | 78.67 Neigh | 0.13256 | 0.13256 | 0.13256 | 0.0 | 7.90 Comm | 0.087633 | 0.087633 | 0.087633 | 0.0 | 5.22 Output | 0.0001812 | 0.0001812 | 0.0001812 | 0.0 | 0.01 Modify | 0.00078154 | 0.00078154 | 0.00078154 | 0.0 | 0.05 Other | | 0.1368 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48416 ave 48416 max 48416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48416 Ave neighs/atom = 417.379 Neighbor list builds = 110 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 639033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 639033 -128.95243 -128.95243 116.84441 -58.82919 65.994784 343.36765 -128.95243 0 639100 -128.95709 -128.95709 1.5053754 -0.54024311 2.0665195 2.9898499 -128.95709 0 639200 -128.95724 -128.95724 -2.3711699 -3.709547 -1.8368693 -1.5670934 -128.95724 0 639300 -128.95724 -128.95724 -0.11139136 0.14119546 -0.52253508 0.047165527 -128.95724 0 639400 -128.95724 -128.95724 0.41887761 0.4168424 0.33054217 0.50924827 -128.95724 0 639500 -128.95724 -128.95724 -0.10396563 0.058832283 -0.24961933 -0.12110984 -128.95724 0 639600 -128.95724 -128.95724 0.034317393 0.031493354 -0.0043389487 0.075797774 -128.95724 0 639700 -128.95724 -128.95724 -0.042899511 -0.018096834 -0.065071744 -0.045529954 -128.95724 0 639800 -128.95724 -128.95724 0.00368575 -0.00016174374 0.0055163118 0.0057026821 -128.95724 0 639900 -128.95724 -128.95724 -0.0043816671 -0.0032735062 -0.003653756 -0.0062177392 -128.95724 0 639948 -128.95724 -128.95724 -0.00098925327 -0.0040806677 -0.0011648491 0.002277757 -128.95724 0 Loop time of 2.24483 on 1 procs for 915 steps with 116 atoms 61.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.952432239 -128.957244219 -128.957244219 Force two-norm initial, final = 1.01349 1.57015e-05 Force max component initial, final = 0.960529 1.14207e-05 Final line search alpha, max atom move = 1 1.14207e-05 Iterations, force evaluations = 915 1830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8125 | 1.8125 | 1.8125 | 0.0 | 80.74 Neigh | 0.10369 | 0.10369 | 0.10369 | 0.0 | 4.62 Comm | 0.051347 | 0.051347 | 0.051347 | 0.0 | 2.29 Output | 0.00022578 | 0.00022578 | 0.00022578 | 0.0 | 0.01 Modify | 0.013298 | 0.013298 | 0.013298 | 0.0 | 0.59 Other | | 0.2638 | | | 11.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48392 ave 48392 max 48392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48392 Ave neighs/atom = 417.172 Neighbor list builds = 104 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 639948 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 639948 -128.89506 -128.89506 113.04035 -52.429237 57.789512 333.76078 -128.89506 0 640000 -128.89931 -128.89931 -1.5955619 -1.2951614 -1.1895959 -2.3019283 -128.89931 0 640100 -128.89947 -128.89947 -3.202811 -3.6131673 -10.140463 4.1451971 -128.89947 0 640200 -128.89947 -128.89947 0.069665698 0.17035556 0.037756242 0.00088529283 -128.89947 0 640300 -128.89947 -128.89947 0.015390915 -0.014804591 0.049978127 0.01099921 -128.89947 0 640400 -128.89947 -128.89947 -0.045899895 -0.035738573 -0.046181307 -0.055779804 -128.89947 0 640500 -128.89947 -128.89947 -0.027361037 -0.04470228 -0.028419805 -0.0089610248 -128.89947 0 640600 -128.89947 -128.89947 -0.0017870735 -0.0061735547 0.010748051 -0.0099357173 -128.89947 0 640700 -128.89947 -128.89947 0.00074213633 0.002071526 -0.0023367345 0.0024916175 -128.89947 0 640800 -128.89947 -128.89947 1.1956184e-06 -8.5783706e-06 7.9125318e-06 4.252694e-06 -128.89947 0 640900 -128.89947 -128.89947 -5.4888645e-08 -2.6943173e-07 -2.338596e-07 3.386254e-07 -128.89947 0 640944 -128.89947 -128.89947 1.7449102e-09 2.174123e-09 -5.6388632e-09 8.6994708e-09 -128.89947 0 Loop time of 2.50141 on 1 procs for 996 steps with 116 atoms 58.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.895055187 -128.899473874 -128.899473874 Force two-norm initial, final = 0.979478 3.97972e-11 Force max component initial, final = 0.933978 2.4343e-11 Final line search alpha, max atom move = 1 2.4343e-11 Iterations, force evaluations = 996 1992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0375 | 2.0375 | 2.0375 | 0.0 | 81.45 Neigh | 0.11763 | 0.11763 | 0.11763 | 0.0 | 4.70 Comm | 0.095187 | 0.095187 | 0.095187 | 0.0 | 3.81 Output | 0.00025034 | 0.00025034 | 0.00025034 | 0.0 | 0.01 Modify | 0.0010791 | 0.0010791 | 0.0010791 | 0.0 | 0.04 Other | | 0.2498 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48352 ave 48352 max 48352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48352 Ave neighs/atom = 416.828 Neighbor list builds = 104 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 640944 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 640944 -128.84524 -128.84524 99.035584 -43.759849 48.605921 292.26068 -128.84524 0 641000 -128.84855 -128.84855 -1.0643848 7.5000674 -5.2001587 -5.4930632 -128.84855 0 641100 -128.84867 -128.84867 -0.30011191 -0.14658984 -0.31351441 -0.44023147 -128.84867 0 641200 -128.84868 -128.84868 -0.044360265 0.66052931 -0.47985793 -0.31375217 -128.84868 0 641300 -128.84868 -128.84868 0.099245583 0.79774173 0.16751775 -0.66752272 -128.84868 0 641400 -128.84868 -128.84868 -0.00052533347 -0.0017109903 -0.00064711859 0.00078210849 -128.84868 0 641432 -128.84868 -128.84868 2.68832e-05 0.0017118014 -0.00030366015 -0.0013274916 -128.84868 0 Loop time of 1.75181 on 1 procs for 488 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.845244116 -128.848677261 -128.848677261 Force two-norm initial, final = 0.856219 1.51386e-05 Force max component initial, final = 0.818124 4.79365e-06 Final line search alpha, max atom move = 1 4.79365e-06 Iterations, force evaluations = 488 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.204 | 1.204 | 1.204 | 0.0 | 68.73 Neigh | 0.27731 | 0.27731 | 0.27731 | 0.0 | 15.83 Comm | 0.08587 | 0.08587 | 0.08587 | 0.0 | 4.90 Output | 0.00013351 | 0.00013351 | 0.00013351 | 0.0 | 0.01 Modify | 0.00057507 | 0.00057507 | 0.00057507 | 0.0 | 0.03 Other | | 0.184 | | | 10.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48376 ave 48376 max 48376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48376 Ave neighs/atom = 417.034 Neighbor list builds = 148 Dangerous builds = 99 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 641432 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 641432 -128.80465 -128.80465 81.676634 -34.532869 38.450382 241.11239 -128.80465 0 641500 -128.80692 -128.80692 -6.9019217 -3.5750266 -5.4628116 -11.667927 -128.80692 0 641600 -128.80699 -128.80699 -0.18479822 -0.21249134 -0.16788926 -0.17401407 -128.80699 0 641700 -128.80699 -128.80699 0.21888994 0.032553985 0.28300588 0.34110997 -128.80699 0 641800 -128.80699 -128.80699 0.104361 -0.11937244 0.21368764 0.2187678 -128.80699 0 641900 -128.80699 -128.80699 -0.02369729 -0.032322601 0.015232539 -0.054001807 -128.80699 0 642000 -128.80699 -128.80699 -0.029916626 -0.020292681 -0.055397802 -0.014059396 -128.80699 0 642100 -128.80699 -128.80699 -0.030703518 -0.032377844 0.012529136 -0.072261846 -128.80699 0 642200 -128.80699 -128.80699 0.01408147 -0.055584169 0.094994309 0.0028342685 -128.80699 0 642300 -128.80699 -128.80699 0.019130343 0.029368405 0.010841191 0.017181432 -128.80699 0 642400 -128.80699 -128.80699 0.0045872843 0.016794466 -0.00058028411 -0.0024523291 -128.80699 0 642500 -128.80699 -128.80699 0.00069237295 0.0014465182 -0.00014062943 0.00077123011 -128.80699 0 642600 -128.80699 -128.80699 -5.1347574e-06 -5.7525328e-06 -4.1063437e-06 -5.5453956e-06 -128.80699 0 642700 -128.80699 -128.80699 -1.6232477e-09 1.6829274e-09 -1.4934167e-08 8.3814969e-09 -128.80699 0 642800 -128.80699 -128.80699 -1.1745051e-09 -2.0620045e-09 -1.4406294e-09 -2.0881364e-11 -128.80699 0 642841 -128.80699 -128.80699 5.7992316e-10 1.0630521e-09 2.9479521e-09 -2.2712347e-09 -128.80699 0 Loop time of 3.72064 on 1 procs for 1409 steps with 116 atoms 57.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.804648056 -128.806988752 -128.806988752 Force two-norm initial, final = 0.704966 1.25315e-11 Force max component initial, final = 0.675152 8.25662e-12 Final line search alpha, max atom move = 1 8.25662e-12 Iterations, force evaluations = 1409 2818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9495 | 2.9495 | 2.9495 | 0.0 | 79.27 Neigh | 0.18848 | 0.18848 | 0.18848 | 0.0 | 5.07 Comm | 0.12066 | 0.12066 | 0.12066 | 0.0 | 3.24 Output | 0.00041413 | 0.00041413 | 0.00041413 | 0.0 | 0.01 Modify | 0.0016706 | 0.0016706 | 0.0016706 | 0.0 | 0.04 Other | | 0.4599 | | | 12.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48368 ave 48368 max 48368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48368 Ave neighs/atom = 416.966 Neighbor list builds = 92 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 642841 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 642841 -128.774 -128.774 62.259832 -26.043886 28.925615 183.89777 -128.774 0 642900 -128.77532 -128.77532 0.55639612 -0.32925671 0.19456994 1.8038751 -128.77532 0 643000 -128.77535 -128.77535 -0.34482938 0.21094282 -0.93534674 -0.31008422 -128.77535 0 643100 -128.77536 -128.77536 -0.24678723 -0.84342659 -0.26188244 0.36494735 -128.77536 0 643200 -128.77536 -128.77536 0.022511644 0.042578808 0.014901409 0.010054716 -128.77536 0 643300 -128.77536 -128.77536 -0.072072281 -0.31882888 0.097407415 0.0052046228 -128.77536 0 643400 -128.77536 -128.77536 -0.029124633 -0.070245362 0.024575616 -0.041704152 -128.77536 0 643500 -128.77536 -128.77536 -0.0081649161 -0.052643068 -0.00042943 0.02857775 -128.77536 0 643600 -128.77536 -128.77536 0.003161218 0.001429939 0.0037535889 0.0043001261 -128.77536 0 643700 -128.77536 -128.77536 6.028622e-05 9.5417981e-05 4.3265066e-05 4.2175614e-05 -128.77536 0 643800 -128.77536 -128.77536 4.827006e-07 1.2384955e-07 -3.1280999e-07 1.6370622e-06 -128.77536 0 643900 -128.77536 -128.77536 4.2639453e-09 1.3114043e-09 9.0335397e-09 2.4468919e-09 -128.77536 0 644000 -128.77536 -128.77536 6.2724383e-09 1.6763537e-08 -1.9495992e-08 2.154977e-08 -128.77536 0 644017 -128.77536 -128.77536 1.0671641e-09 8.1314068e-10 -2.775485e-10 2.6659002e-09 -128.77536 0 Loop time of 2.54367 on 1 procs for 1176 steps with 116 atoms 65.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.77399696 -128.775357638 -128.775357638 Force two-norm initial, final = 0.537253 8.78785e-12 Force max component initial, final = 0.515076 7.46679e-12 Final line search alpha, max atom move = 1 7.46679e-12 Iterations, force evaluations = 1176 2352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0349 | 2.0349 | 2.0349 | 0.0 | 80.00 Neigh | 0.14107 | 0.14107 | 0.14107 | 0.0 | 5.55 Comm | 0.11404 | 0.11404 | 0.11404 | 0.0 | 4.48 Output | 0.00028467 | 0.00028467 | 0.00028467 | 0.0 | 0.01 Modify | 0.0012827 | 0.0012827 | 0.0012827 | 0.0 | 0.05 Other | | 0.2521 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48400 ave 48400 max 48400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48400 Ave neighs/atom = 417.241 Neighbor list builds = 76 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 644017 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 644017 -128.75365 -128.75365 38.317495 -20.179359 17.461178 117.67067 -128.75365 0 644100 -128.75424 -128.75424 -0.11935334 -0.69341239 0.082764984 0.25258739 -128.75424 0 644200 -128.75425 -128.75425 0.1233963 -0.012395786 0.1284487 0.254136 -128.75425 0 644300 -128.75425 -128.75425 0.21811654 0.091799159 0.28039245 0.28215799 -128.75425 0 644400 -128.75425 -128.75425 -0.28842695 -0.2280524 -0.40497234 -0.23225612 -128.75425 0 644500 -128.75425 -128.75425 -0.013413266 -0.014967354 -0.011816673 -0.013455771 -128.75425 0 644573 -128.75425 -128.75425 0.0069320145 0.0076067177 0.0070823322 0.0061069936 -128.75425 0 Loop time of 0.956834 on 1 procs for 556 steps with 116 atoms 86.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.753652913 -128.754251498 -128.754251498 Force two-norm initial, final = 0.345286 3.42844e-05 Force max component initial, final = 0.329649 2.13131e-05 Final line search alpha, max atom move = 1 2.13131e-05 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75045 | 0.75045 | 0.75045 | 0.0 | 78.43 Neigh | 0.056984 | 0.056984 | 0.056984 | 0.0 | 5.96 Comm | 0.046006 | 0.046006 | 0.046006 | 0.0 | 4.81 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.01 Modify | 0.00062442 | 0.00062442 | 0.00062442 | 0.0 | 0.07 Other | | 0.1026 | | | 10.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48416 ave 48416 max 48416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48416 Ave neighs/atom = 417.379 Neighbor list builds = 60 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 644573 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 644573 -128.7437 -128.7437 18.82715 -8.4314989 8.4886839 56.424264 -128.7437 0 644600 -128.74384 -128.74384 4.957725 -2.7204506 5.9249358 11.66869 -128.74384 0 644700 -128.74385 -128.74385 0.17182054 0.16123877 0.58085291 -0.22663004 -128.74385 0 644800 -128.74385 -128.74385 0.18630481 0.53612005 -0.053645032 0.076439402 -128.74385 0 644900 -128.74385 -128.74385 0.15994774 -0.24809131 0.081464231 0.64647031 -128.74385 0 645000 -128.74385 -128.74385 -0.074028139 -0.052415075 -0.35938607 0.18971673 -128.74385 0 645100 -128.74385 -128.74385 0.035841676 0.034376962 0.0399159 0.033232166 -128.74385 0 645200 -128.74385 -128.74385 -0.046848511 -0.029802614 0.0085320549 -0.11927497 -128.74385 0 645300 -128.74385 -128.74385 -0.0069867226 -0.0064638826 -0.0086161837 -0.0058801013 -128.74385 0 645400 -128.74385 -128.74385 -1.0473806e-05 -2.965475e-05 1.8154696e-06 -3.5821381e-06 -128.74385 0 645451 -128.74385 -128.74385 1.9185796e-07 2.8749147e-07 5.173202e-07 -2.292378e-07 -128.74385 0 Loop time of 1.71113 on 1 procs for 878 steps with 116 atoms 69.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.743703742 -128.74384919 -128.74384919 Force two-norm initial, final = 0.165294 5.48283e-09 Force max component initial, final = 0.158091 1.44952e-09 Final line search alpha, max atom move = 1 1.44952e-09 Iterations, force evaluations = 878 1756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4637 | 1.4637 | 1.4637 | 0.0 | 85.54 Neigh | 0.024102 | 0.024102 | 0.024102 | 0.0 | 1.41 Comm | 0.054953 | 0.054953 | 0.054953 | 0.0 | 3.21 Output | 0.00020909 | 0.00020909 | 0.00020909 | 0.0 | 0.01 Modify | 0.001009 | 0.001009 | 0.001009 | 0.0 | 0.06 Other | | 0.1672 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48400 ave 48400 max 48400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48400 Ave neighs/atom = 417.241 Neighbor list builds = 24 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 645451 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 645451 -128.74408 -128.74408 -0.28984153 0.10886911 -0.1168999 -0.86149379 -128.74408 0 645500 -128.74408 -128.74408 -0.00029286624 0.0051915421 -0.0013897616 -0.0046803792 -128.74408 0 645511 -128.74408 -128.74408 0.005609128 0.00057981412 0.0071160611 0.0091315087 -128.74408 0 Loop time of 0.167543 on 1 procs for 60 steps with 116 atoms 47.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.744083593 -128.744083617 -128.744083617 Force two-norm initial, final = 0.00248677 3.54312e-05 Force max component initial, final = 0.00241391 2.55865e-05 Final line search alpha, max atom move = 1 2.55865e-05 Iterations, force evaluations = 60 120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15642 | 0.15642 | 0.15642 | 0.0 | 93.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0027831 | 0.0027831 | 0.0027831 | 0.0 | 1.66 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.02 Modify | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.04 Other | | 0.008237 | | | 4.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48389 ave 48389 max 48389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48389 Ave neighs/atom = 417.147 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 645511 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 645511 -128.75485 -128.75485 -19.294149 8.6975447 -8.7931128 -57.786878 -128.75485 0 645600 -128.755 -128.755 0.57750115 1.0153109 0.41946593 0.29772663 -128.755 0 645700 -128.755 -128.755 -0.092600152 -0.058612311 -0.022377137 -0.19681101 -128.755 0 645800 -128.755 -128.755 -0.0040736221 -0.010358829 0.0097378064 -0.011599844 -128.755 0 645900 -128.755 -128.755 0.0023248882 0.0031881285 0.0014932373 0.0022932989 -128.755 0 646000 -128.755 -128.755 8.3568944e-08 -2.445049e-07 2.3820886e-07 2.5700287e-07 -128.755 0 646100 -128.755 -128.755 -5.0673554e-09 5.6408239e-09 2.4038061e-08 -4.4880952e-08 -128.755 0 646173 -128.755 -128.755 1.5863046e-10 5.1305866e-10 7.7745766e-11 -1.1491304e-10 -128.755 0 Loop time of 1.41621 on 1 procs for 662 steps with 116 atoms 68.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.754848449 -128.755000473 -128.755000473 Force two-norm initial, final = 0.169162 2.94793e-12 Force max component initial, final = 0.161919 1.43748e-12 Final line search alpha, max atom move = 1 1.43748e-12 Iterations, force evaluations = 662 1324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0612 | 1.0612 | 1.0612 | 0.0 | 74.93 Neigh | 0.14908 | 0.14908 | 0.14908 | 0.0 | 10.53 Comm | 0.063456 | 0.063456 | 0.063456 | 0.0 | 4.48 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.01 Modify | 0.00073004 | 0.00073004 | 0.00073004 | 0.0 | 0.05 Other | | 0.1416 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48413 ave 48413 max 48413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48413 Ave neighs/atom = 417.353 Neighbor list builds = 60 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 646173 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 646173 -128.77595 -128.77595 -37.979538 19.736878 -17.391254 -116.28424 -128.77595 0 646200 -128.77649 -128.77649 -1.1308035 7.2819235 7.9478351 -18.622169 -128.77649 0 646300 -128.77655 -128.77655 0.8059696 -0.4727937 2.8083973 0.082305168 -128.77655 0 646400 -128.77655 -128.77655 0.014027949 0.028610806 0.026069348 -0.012596307 -128.77655 0 646500 -128.77655 -128.77655 0.079383589 -0.020480164 0.14595624 0.1126747 -128.77655 0 646552 -128.77655 -128.77655 6.7183789e-05 -2.695938e-07 5.0339143e-06 0.00019678705 -128.77655 0 Loop time of 1.18624 on 1 procs for 379 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.775954655 -128.776550667 -128.776550667 Force two-norm initial, final = 0.340822 3.48846e-06 Force max component initial, final = 0.325806 5.88681e-07 Final line search alpha, max atom move = 1 5.88681e-07 Iterations, force evaluations = 379 758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86411 | 0.86411 | 0.86411 | 0.0 | 72.84 Neigh | 0.15899 | 0.15899 | 0.15899 | 0.0 | 13.40 Comm | 0.047151 | 0.047151 | 0.047151 | 0.0 | 3.97 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.01 Modify | 0.00041437 | 0.00041437 | 0.00041437 | 0.0 | 0.03 Other | | 0.1155 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48453 ave 48453 max 48453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48453 Ave neighs/atom = 417.698 Neighbor list builds = 74 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 646552 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 646552 -128.80727 -128.80727 -56.806972 23.931364 -24.984113 -169.36817 -128.80727 0 646600 -128.8085 -128.8085 -1.1611593 -2.0520713 -1.6000352 0.16862865 -128.8085 0 646700 -128.80857 -128.80857 -3.5894594 -3.3106557 -0.53228825 -6.9254341 -128.80857 0 646800 -128.80857 -128.80857 -0.1065574 0.039084959 0.005047629 -0.36380479 -128.80857 0 646900 -128.80857 -128.80857 0.15446898 -0.1706162 0.51835448 0.11566866 -128.80857 0 647000 -128.80857 -128.80857 -0.035067361 -0.16589602 0.02368535 0.03700859 -128.80857 0 647100 -128.80857 -128.80857 -0.0016974512 0.0090118847 -0.013248203 -0.00085603482 -128.80857 0 647200 -128.80857 -128.80857 -9.0711005e-05 -0.00043376002 0.00023859299 -7.6965988e-05 -128.80857 0 647211 -128.80857 -128.80857 6.7881494e-06 5.448481e-06 -7.6110465e-06 2.2527014e-05 -128.80857 0 Loop time of 1.80927 on 1 procs for 659 steps with 116 atoms 59.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.807271906 -128.808570636 -128.808570636 Force two-norm initial, final = 0.494343 7.66e-08 Force max component initial, final = 0.474473 6.31086e-08 Final line search alpha, max atom move = 1 6.31086e-08 Iterations, force evaluations = 659 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3 | 1.3 | 1.3 | 0.0 | 71.85 Neigh | 0.27868 | 0.27868 | 0.27868 | 0.0 | 15.40 Comm | 0.054565 | 0.054565 | 0.054565 | 0.0 | 3.02 Output | 0.00017953 | 0.00017953 | 0.00017953 | 0.0 | 0.01 Modify | 0.00072217 | 0.00072217 | 0.00072217 | 0.0 | 0.04 Other | | 0.1751 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48477 ave 48477 max 48477 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48477 Ave neighs/atom = 417.905 Neighbor list builds = 148 Dangerous builds = 110 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 647211 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 647211 -128.84847 -128.84847 -72.328791 32.945358 -32.062213 -217.86952 -128.84847 0 647300 -128.85063 -128.85063 -0.63820205 -0.89844257 -0.90497132 -0.11119224 -128.85063 0 647400 -128.85066 -128.85066 0.045384823 0.96772113 -0.34445646 -0.4871102 -128.85066 0 647500 -128.85066 -128.85066 -0.087335599 0.047603373 -0.38917646 0.079566289 -128.85066 0 647600 -128.85066 -128.85066 -0.00095885581 -0.0011445932 0.00060492554 -0.0023368998 -128.85066 0 647700 -128.85066 -128.85066 -2.3821235e-05 1.9755158e-05 -0.00010662092 1.5402058e-05 -128.85066 0 647800 -128.85066 -128.85066 -1.2277695e-05 -9.1149785e-06 -7.2721133e-06 -2.0445994e-05 -128.85066 0 647900 -128.85066 -128.85066 -7.9814145e-08 -5.3731015e-07 4.0271912e-07 -1.048514e-07 -128.85066 0 648000 -128.85066 -128.85066 -6.2602173e-09 -3.3664422e-09 1.6076336e-09 -1.7021843e-08 -128.85066 0 648028 -128.85066 -128.85066 -7.1934923e-11 1.9527732e-10 -2.8875707e-10 -1.2232502e-10 -128.85066 0 Loop time of 2.57734 on 1 procs for 817 steps with 116 atoms 49.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.848467615 -128.850661167 -128.850661167 Force two-norm initial, final = 0.63673 2.1092e-12 Force max component initial, final = 0.610223 8.08585e-13 Final line search alpha, max atom move = 1 8.08585e-13 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9389 | 1.9389 | 1.9389 | 0.0 | 75.23 Neigh | 0.22696 | 0.22696 | 0.22696 | 0.0 | 8.81 Comm | 0.141 | 0.141 | 0.141 | 0.0 | 5.47 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.01 Modify | 0.00094676 | 0.00094676 | 0.00094676 | 0.0 | 0.04 Other | | 0.2694 | | | 10.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48509 ave 48509 max 48509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48509 Ave neighs/atom = 418.181 Neighbor list builds = 114 Dangerous builds = 88 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 648028 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 648028 -128.89861 -128.89861 -88.402314 38.197273 -42.628994 -260.77522 -128.89861 0 648100 -128.90169 -128.90169 -0.9697583 -25.275644 9.6395752 12.726794 -128.90169 0 648200 -128.9018 -128.9018 -0.079595673 0.34993315 -0.31654548 -0.27217468 -128.9018 0 648300 -128.9018 -128.9018 0.30761365 -0.21345718 0.57311868 0.56317946 -128.9018 0 648400 -128.9018 -128.9018 -0.027347217 0.094322274 -0.19362917 0.01726524 -128.9018 0 648500 -128.9018 -128.9018 -0.021622361 -0.021241423 -0.058023498 0.014397837 -128.9018 0 648600 -128.9018 -128.9018 -0.017145515 -0.028762358 -0.010053319 -0.012620869 -128.9018 0 648700 -128.9018 -128.9018 -0.0010923002 -0.0025862167 0.0021375614 -0.0028282452 -128.9018 0 648800 -128.9018 -128.9018 1.0570633e-05 -0.00014962628 0.0001577244 2.3613782e-05 -128.9018 0 648861 -128.9018 -128.9018 -6.2427081e-05 2.7643708e-05 -5.1765092e-05 -0.00016315986 -128.9018 0 Loop time of 1.7105 on 1 procs for 833 steps with 116 atoms 73.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.89861385 -128.901800408 -128.901800408 Force two-norm initial, final = 0.763261 5.1124e-07 Force max component initial, final = 0.73021 4.56886e-07 Final line search alpha, max atom move = 1 4.56886e-07 Iterations, force evaluations = 833 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3114 | 1.3114 | 1.3114 | 0.0 | 76.67 Neigh | 0.14967 | 0.14967 | 0.14967 | 0.0 | 8.75 Comm | 0.096962 | 0.096962 | 0.096962 | 0.0 | 5.67 Output | 0.00022411 | 0.00022411 | 0.00022411 | 0.0 | 0.01 Modify | 0.00087118 | 0.00087118 | 0.00087118 | 0.0 | 0.05 Other | | 0.1514 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48533 ave 48533 max 48533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48533 Ave neighs/atom = 418.388 Neighbor list builds = 134 Dangerous builds = 95 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 648861 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 648861 -128.95581 -128.95581 -98.574694 45.255008 -50.189789 -290.7893 -128.95581 0 648900 -128.95958 -128.95958 -31.90553 -67.864617 -15.21243 -12.639543 -128.95958 0 649000 -128.95984 -128.95984 0.55597277 11.242179 -1.1235829 -8.4506774 -128.95984 0 649100 -128.95986 -128.95986 0.048927234 -0.06574097 0.13947287 0.073049806 -128.95986 0 649200 -128.95986 -128.95986 0.10072111 -0.043983404 0.44487615 -0.098729401 -128.95986 0 649300 -128.95986 -128.95986 -0.03296067 -0.08612445 0.020332565 -0.033090125 -128.95986 0 649400 -128.95986 -128.95986 -0.0013621433 -0.0020158209 -0.00081769087 -0.0012529182 -128.95986 0 649500 -128.95986 -128.95986 -3.6927528e-05 -3.7251012e-05 -1.7648274e-05 -5.5883298e-05 -128.95986 0 649600 -128.95986 -128.95986 2.4731434e-07 7.9582308e-07 -1.273899e-05 1.268511e-05 -128.95986 0 649633 -128.95986 -128.95986 -1.5774797e-09 1.0073686e-08 -1.1185145e-08 -3.6209798e-09 -128.95986 0 Loop time of 1.58134 on 1 procs for 772 steps with 116 atoms 72.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.955807798 -128.95986237 -128.95986237 Force two-norm initial, final = 0.853319 1.7181e-10 Force max component initial, final = 0.814003 3.98465e-11 Final line search alpha, max atom move = 1 3.98465e-11 Iterations, force evaluations = 772 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2405 | 1.2405 | 1.2405 | 0.0 | 78.45 Neigh | 0.15571 | 0.15571 | 0.15571 | 0.0 | 9.85 Comm | 0.071275 | 0.071275 | 0.071275 | 0.0 | 4.51 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.01 Modify | 0.00083184 | 0.00083184 | 0.00083184 | 0.0 | 0.05 Other | | 0.1128 | | | 7.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48493 ave 48493 max 48493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48493 Ave neighs/atom = 418.043 Neighbor list builds = 110 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 649633 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 649633 -129.01654 -129.01654 -101.79374 50.66208 -56.599969 -299.44335 -129.01654 0 649700 -129.02078 -129.02078 -0.53100961 3.325607 -7.8510856 2.9324498 -129.02078 0 649800 -129.0209 -129.0209 2.0017222 -0.14909134 2.3693384 3.7849195 -129.0209 0 649900 -129.02091 -129.02091 -0.054977023 -0.065324053 -0.076329184 -0.023277833 -129.02091 0 650000 -129.02091 -129.02091 -0.035115982 -0.1661054 0.033662679 0.027094778 -129.02091 0 650100 -129.02091 -129.02091 -1.8932053e-06 -5.0946462e-05 -4.2791281e-05 8.8058128e-05 -129.02091 0 650200 -129.02091 -129.02091 3.0400421e-07 7.5582794e-07 -1.8068847e-09 1.5799156e-07 -129.02091 0 650274 -129.02091 -129.02091 5.0129672e-09 -5.186041e-09 2.3865593e-08 -3.6406502e-09 -129.02091 0 Loop time of 1.56604 on 1 procs for 641 steps with 116 atoms 63.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.016537591 -129.020906845 -129.020906845 Force two-norm initial, final = 0.882987 1.09058e-10 Force max component initial, final = 0.83794 6.67662e-11 Final line search alpha, max atom move = 1 6.67662e-11 Iterations, force evaluations = 641 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2261 | 1.2261 | 1.2261 | 0.0 | 78.30 Neigh | 0.1593 | 0.1593 | 0.1593 | 0.0 | 10.17 Comm | 0.054578 | 0.054578 | 0.054578 | 0.0 | 3.49 Output | 0.00013828 | 0.00013828 | 0.00013828 | 0.0 | 0.01 Modify | 0.00067806 | 0.00067806 | 0.00067806 | 0.0 | 0.04 Other | | 0.1252 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48525 ave 48525 max 48525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48525 Ave neighs/atom = 418.319 Neighbor list builds = 126 Dangerous builds = 90 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 650274 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 650274 -129.07419 -129.07419 -94.559302 54.73837 -60.536713 -277.87956 -129.07419 0 650300 -129.07762 -129.07762 1.9323988 3.8221015 1.390247 0.58484782 -129.07762 0 650400 -129.07802 -129.07802 -0.56335525 -2.3349003 0.58550879 0.059325739 -129.07802 0 650500 -129.07803 -129.07803 -0.18753648 -0.091180761 -0.14921583 -0.32221284 -129.07803 0 650600 -129.07803 -129.07803 -0.0028111527 -0.00090739841 0.0008416737 -0.0083677335 -129.07803 0 650700 -129.07803 -129.07803 -8.6766661e-07 0.00010495384 -9.8921263e-05 -8.6355731e-06 -129.07803 0 650800 -129.07803 -129.07803 -7.3302327e-08 -2.4377462e-07 9.3128641e-08 -6.9261001e-08 -129.07803 0 650823 -129.07803 -129.07803 7.5474132e-09 -3.0997373e-08 6.3285772e-08 -9.6461593e-09 -129.07803 0 Loop time of 1.74306 on 1 procs for 549 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.074194406 -129.07802841 -129.07802841 Force two-norm initial, final = 0.827519 2.21517e-10 Force max component initial, final = 0.777331 1.76996e-10 Final line search alpha, max atom move = 1 1.76996e-10 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2015 | 1.2015 | 1.2015 | 0.0 | 68.93 Neigh | 0.29702 | 0.29702 | 0.29702 | 0.0 | 17.04 Comm | 0.061917 | 0.061917 | 0.061917 | 0.0 | 3.55 Output | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 0.01 Modify | 0.00058222 | 0.00058222 | 0.00058222 | 0.0 | 0.03 Other | | 0.1819 | | | 10.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48573 ave 48573 max 48573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48573 Ave neighs/atom = 418.733 Neighbor list builds = 144 Dangerous builds = 105 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 650823 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 650823 -129.11919 -129.11919 -72.349769 56.098832 -60.520686 -212.62745 -129.11919 0 650900 -129.12136 -129.12136 10.63521 16.856488 6.4716974 8.5774442 -129.12136 0 651000 -129.12143 -129.12143 -0.042681935 -0.12548469 0.17538513 -0.17794624 -129.12143 0 651100 -129.12143 -129.12143 0.01732228 -0.040356883 0.041960466 0.050363258 -129.12143 0 651200 -129.12143 -129.12143 0.0042471089 0.011394113 0.0054221962 -0.0040749828 -129.12143 0 651300 -129.12143 -129.12143 0.00060138525 -0.00061392057 0.0012309735 0.0011871028 -129.12143 0 651400 -129.12143 -129.12143 1.6236143e-05 -1.7294028e-05 2.9064497e-05 3.6937959e-05 -129.12143 0 651500 -129.12143 -129.12143 3.6408322e-06 3.2444833e-06 3.4936286e-06 4.1843846e-06 -129.12143 0 651600 -129.12143 -129.12143 -7.8911254e-08 3.7333044e-07 -7.9112991e-07 1.8106571e-07 -129.12143 0 651612 -129.12143 -129.12143 -8.0365766e-10 -1.1459911e-09 -1.853987e-09 5.8900504e-10 -129.12143 0 Loop time of 1.84926 on 1 procs for 789 steps with 116 atoms 62.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.119187454 -129.121428094 -129.121428094 Force two-norm initial, final = 0.650974 2.87197e-11 Force max component initial, final = 0.594609 8.10457e-12 Final line search alpha, max atom move = 1 8.10457e-12 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4328 | 1.4328 | 1.4328 | 0.0 | 77.48 Neigh | 0.11666 | 0.11666 | 0.11666 | 0.0 | 6.31 Comm | 0.070416 | 0.070416 | 0.070416 | 0.0 | 3.81 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.01 Modify | 0.00087857 | 0.00087857 | 0.00087857 | 0.0 | 0.05 Other | | 0.2283 | | | 12.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48605 ave 48605 max 48605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48605 Ave neighs/atom = 419.009 Neighbor list builds = 78 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 651612 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 651612 -129.13937 -129.13937 -30.546135 55.944453 -53.873277 -93.709583 -129.13937 0 651700 -129.13981 -129.13981 0.055295165 2.6005658 -2.0478877 -0.38679259 -129.13981 0 651800 -129.13982 -129.13982 0.010683595 -0.027766863 -0.0050371039 0.064854752 -129.13982 0 651900 -129.13982 -129.13982 -0.018188859 -0.028087078 0.041142288 -0.067621788 -129.13982 0 652000 -129.13982 -129.13982 0.0015535221 0.0017615517 0.012487677 -0.0095886624 -129.13982 0 652100 -129.13982 -129.13982 -0.00021424002 -0.00047296047 -0.00040526739 0.00023550781 -129.13982 0 652132 -129.13982 -129.13982 -0.00040994051 -0.00027232783 -0.00064286948 -0.00031462423 -129.13982 0 Loop time of 1.53538 on 1 procs for 520 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.139374394 -129.139818753 -129.139818753 Force two-norm initial, final = 0.345169 3.17104e-06 Force max component initial, final = 0.261998 1.79741e-06 Final line search alpha, max atom move = 1 1.79741e-06 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2011 | 1.2011 | 1.2011 | 0.0 | 78.23 Neigh | 0.078656 | 0.078656 | 0.078656 | 0.0 | 5.12 Comm | 0.10487 | 0.10487 | 0.10487 | 0.0 | 6.83 Output | 0.00012255 | 0.00012255 | 0.00012255 | 0.0 | 0.01 Modify | 0.00063372 | 0.00063372 | 0.00063372 | 0.0 | 0.04 Other | | 0.15 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48629 ave 48629 max 48629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48629 Ave neighs/atom = 419.216 Neighbor list builds = 50 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 652132 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 652132 -129.12505 -129.12505 26.086632 49.744049 -42.269623 70.78547 -129.12505 0 652200 -129.12528 -129.12528 0.10378601 0.056828264 0.46124234 -0.20671256 -129.12528 0 652300 -129.12529 -129.12529 -0.13675581 -0.1843958 -0.12521585 -0.10065578 -129.12529 0 652400 -129.12529 -129.12529 0.018722993 0.040597323 0.026322744 -0.010751087 -129.12529 0 652500 -129.12529 -129.12529 -0.0030214666 -0.0027108024 -0.0031870987 -0.0031664987 -129.12529 0 652590 -129.12529 -129.12529 -1.1705202e-06 1.6245372e-05 -1.7093333e-05 -2.6636001e-06 -129.12529 0 Loop time of 1.38889 on 1 procs for 458 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.125049425 -129.12528834 -129.12528834 Force two-norm initial, final = 0.272743 7.06725e-08 Force max component initial, final = 0.197887 4.77937e-08 Final line search alpha, max atom move = 1 4.77937e-08 Iterations, force evaluations = 458 916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1636 | 1.1636 | 1.1636 | 0.0 | 83.78 Neigh | 0.024908 | 0.024908 | 0.024908 | 0.0 | 1.79 Comm | 0.052091 | 0.052091 | 0.052091 | 0.0 | 3.75 Output | 0.00011826 | 0.00011826 | 0.00011826 | 0.0 | 0.01 Modify | 0.00054574 | 0.00054574 | 0.00054574 | 0.0 | 0.04 Other | | 0.1477 | | | 10.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48641 ave 48641 max 48641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48641 Ave neighs/atom = 419.319 Neighbor list builds = 26 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 652590 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 652590 -129.07543 -129.07543 88.922474 39.615922 -24.279462 251.43096 -129.07543 0 652600 -129.07741 -129.07741 -85.566805 -188.90405 -75.285953 7.4895843 -129.07741 0 652700 -129.07814 -129.07814 1.611367 -1.9062045 1.3360319 5.4042735 -129.07814 0 652800 -129.07814 -129.07814 -0.29323933 -2.11254 0.19931675 1.0335052 -129.07814 0 652900 -129.07814 -129.07814 0.21864423 0.58328692 1.3963865 -1.3237407 -129.07814 0 653000 -129.07815 -129.07815 -0.0016927871 0.0012675748 -0.013506434 0.0071604982 -129.07815 0 653100 -129.07815 -129.07815 -0.00041511668 -0.0004290724 -0.00061650266 -0.00019977498 -129.07815 0 653192 -129.07815 -129.07815 -3.0316711e-05 -5.8920974e-05 -3.7118323e-05 5.0891647e-06 -129.07815 0 Loop time of 1.53825 on 1 procs for 602 steps with 116 atoms 64.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.075429792 -129.078145017 -129.078145017 Force two-norm initial, final = 0.731302 2.18106e-07 Force max component initial, final = 0.702951 1.64776e-07 Final line search alpha, max atom move = 1 1.64776e-07 Iterations, force evaluations = 602 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2267 | 1.2267 | 1.2267 | 0.0 | 79.75 Neigh | 0.095611 | 0.095611 | 0.095611 | 0.0 | 6.22 Comm | 0.070276 | 0.070276 | 0.070276 | 0.0 | 4.57 Output | 0.00015259 | 0.00015259 | 0.00015259 | 0.0 | 0.01 Modify | 0.00073981 | 0.00073981 | 0.00073981 | 0.0 | 0.05 Other | | 0.1447 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48597 ave 48597 max 48597 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48597 Ave neighs/atom = 418.94 Neighbor list builds = 92 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 653192 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 653192 -129.00028 -129.00028 137.61115 22.861529 -8.1992393 398.17117 -129.00028 0 653200 -129.00468 -129.00468 -17.235847 -7.7815155 -4.5216093 -39.404415 -129.00468 0 653300 -129.00672 -129.00672 1.5755482 2.6348586 0.63756394 1.4542222 -129.00672 0 653400 -129.00679 -129.00679 -0.32935889 -1.847359 4.7126958 -3.8534135 -129.00679 0 653500 -129.00679 -129.00679 0.044716129 -0.076332107 0.31388028 -0.10339979 -129.00679 0 653600 -129.00679 -129.00679 0.0036041832 0.026210549 -0.0090725986 -0.0063254007 -129.00679 0 653676 -129.00679 -129.00679 0.006410477 -0.0043155792 0.0080012013 0.015545809 -129.00679 0 Loop time of 1.21307 on 1 procs for 484 steps with 116 atoms 66.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.000275545 -129.006788529 -129.006788529 Force two-norm initial, final = 1.14187 5.85507e-05 Force max component initial, final = 1.11349 4.34703e-05 Final line search alpha, max atom move = 1 4.34703e-05 Iterations, force evaluations = 484 968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92092 | 0.92092 | 0.92092 | 0.0 | 75.92 Neigh | 0.13734 | 0.13734 | 0.13734 | 0.0 | 11.32 Comm | 0.033032 | 0.033032 | 0.033032 | 0.0 | 2.72 Output | 0.00011826 | 0.00011826 | 0.00011826 | 0.0 | 0.01 Modify | 0.00052643 | 0.00052643 | 0.00052643 | 0.0 | 0.04 Other | | 0.1211 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48525 ave 48525 max 48525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48525 Ave neighs/atom = 418.319 Neighbor list builds = 132 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 653676 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 653676 -128.91364 -128.91364 164.6104 2.4990856 5.1176928 486.21442 -128.91364 0 653700 -128.92191 -128.92191 -29.354041 10.287476 -59.329986 -39.019612 -128.92191 0 653800 -128.92292 -128.92292 -1.1302238 -1.7612149 -1.2525304 -0.37692618 -128.92292 0 653900 -128.92295 -128.92295 0.019326914 -0.72214647 0.7870803 -0.0069530869 -128.92295 0 654000 -128.92296 -128.92296 -0.0053737219 0.03002894 0.031600428 -0.077750534 -128.92296 0 654100 -128.92296 -128.92296 -0.0023796877 -0.0026395828 -0.0021734849 -0.0023259956 -128.92296 0 654200 -128.92296 -128.92296 -7.2794282e-08 2.2610285e-07 -2.1603942e-08 -4.2288176e-07 -128.92296 0 654291 -128.92296 -128.92296 -6.1951621e-09 2.1471103e-08 -5.4530299e-08 1.447371e-08 -128.92296 0 Loop time of 1.30587 on 1 procs for 615 steps with 116 atoms 73.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.913636787 -128.922955157 -128.922955157 Force two-norm initial, final = 1.39197 1.69489e-10 Force max component initial, final = 1.36023 1.52619e-10 Final line search alpha, max atom move = 1 1.52619e-10 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96455 | 0.96455 | 0.96455 | 0.0 | 73.86 Neigh | 0.16204 | 0.16204 | 0.16204 | 0.0 | 12.41 Comm | 0.055068 | 0.055068 | 0.055068 | 0.0 | 4.22 Output | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.01 Modify | 0.00064945 | 0.00064945 | 0.00064945 | 0.0 | 0.05 Other | | 0.1234 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48477 ave 48477 max 48477 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48477 Ave neighs/atom = 417.905 Neighbor list builds = 137 Dangerous builds = 95 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 654291 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 654291 -128.82648 -128.82648 174.51538 -8.5729283 12.016162 520.10291 -128.82648 0 654300 -128.83354 -128.83354 85.274819 153.50817 128.25484 -25.938548 -128.83354 0 654400 -128.8366 -128.8366 -7.3394146 -10.119523 -8.4320343 -3.4666865 -128.8366 0 654500 -128.83674 -128.83674 -0.25614765 -0.65224003 -0.21412235 0.097919437 -128.83674 0 654600 -128.83675 -128.83675 0.11734199 0.33699426 0.22023373 -0.205202 -128.83675 0 654700 -128.83675 -128.83675 0.10549874 0.10159087 -0.31703922 0.53194455 -128.83675 0 654800 -128.83675 -128.83675 -0.024209481 -0.017012261 -0.025657859 -0.029958323 -128.83675 0 654900 -128.83675 -128.83675 0.0034261395 0.016044114 0.011860824 -0.017626519 -128.83675 0 655000 -128.83675 -128.83675 -0.00062955382 0.00027979588 -0.0013018943 -0.00086656301 -128.83675 0 655100 -128.83675 -128.83675 -0.00030424272 -0.0008895474 0.00068160337 -0.00070478412 -128.83675 0 655200 -128.83675 -128.83675 -5.0457699e-07 -2.119111e-06 1.2732636e-06 -6.6788354e-07 -128.83675 0 655300 -128.83675 -128.83675 -3.2358794e-06 -2.4294729e-06 -3.1122915e-06 -4.1658737e-06 -128.83675 0 655400 -128.83675 -128.83675 -1.6237353e-08 -3.1922689e-08 6.8853222e-09 -2.3674691e-08 -128.83675 0 655440 -128.83675 -128.83675 4.887543e-08 6.9257777e-08 2.1237197e-08 5.6131317e-08 -128.83675 0 Loop time of 2.42324 on 1 procs for 1149 steps with 116 atoms 69.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.826476123 -128.836746762 -128.836746762 Force two-norm initial, final = 1.4889 2.5729e-10 Force max component initial, final = 1.45573 1.93971e-10 Final line search alpha, max atom move = 1 1.93971e-10 Iterations, force evaluations = 1149 2298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8069 | 1.8069 | 1.8069 | 0.0 | 74.57 Neigh | 0.23804 | 0.23804 | 0.23804 | 0.0 | 9.82 Comm | 0.1326 | 0.1326 | 0.1326 | 0.0 | 5.47 Output | 0.00026274 | 0.00026274 | 0.00026274 | 0.0 | 0.01 Modify | 0.00126 | 0.00126 | 0.00126 | 0.0 | 0.05 Other | | 0.2442 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48421 ave 48421 max 48421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48421 Ave neighs/atom = 417.422 Neighbor list builds = 140 Dangerous builds = 86 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 655440 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 655440 -128.74517 -128.74517 166.4609 -20.604371 14.973229 505.01384 -128.74517 0 655500 -128.75431 -128.75431 2.9932373 6.5304988 -0.23734121 2.6865543 -128.75431 0 655600 -128.75473 -128.75473 -2.2923639 -7.9521482 -1.1735234 2.2485799 -128.75473 0 655700 -128.75473 -128.75473 -0.010860638 -0.34509521 0.4157166 -0.10320331 -128.75473 0 655800 -128.75474 -128.75474 -0.16688494 -0.19407033 -0.17862003 -0.12796444 -128.75474 0 655900 -128.75474 -128.75474 -0.0055169766 0.003019827 -0.0090766971 -0.01049406 -128.75474 0 656000 -128.75474 -128.75474 -0.0072708764 -0.0093528704 -0.014268679 0.0018089199 -128.75474 0 656065 -128.75474 -128.75474 0.0010758079 0.00075378587 0.00097796401 0.0014956739 -128.75474 0 Loop time of 1.83688 on 1 procs for 625 steps with 116 atoms 55.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.745169721 -128.75473612 -128.75473612 Force two-norm initial, final = 1.44691 7.11462e-06 Force max component initial, final = 1.41423 4.18826e-06 Final line search alpha, max atom move = 1 4.18826e-06 Iterations, force evaluations = 625 1250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3446 | 1.3446 | 1.3446 | 0.0 | 73.20 Neigh | 0.20278 | 0.20278 | 0.20278 | 0.0 | 11.04 Comm | 0.076071 | 0.076071 | 0.076071 | 0.0 | 4.14 Output | 0.00015259 | 0.00015259 | 0.00015259 | 0.0 | 0.01 Modify | 0.00072312 | 0.00072312 | 0.00072312 | 0.0 | 0.04 Other | | 0.2125 | | | 11.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48401 ave 48401 max 48401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48401 Ave neighs/atom = 417.25 Neighbor list builds = 142 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 656065 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 656065 -128.72756 -128.72756 50.234861 11.790723 -14.699523 153.61338 -128.72756 0 656100 -128.72846 -128.72846 -0.88821196 -1.8990018 -1.3483679 0.58273381 -128.72846 0 656200 -128.72851 -128.72851 -0.5047703 -0.10260485 -0.46338961 -0.94831645 -128.72851 0 656300 -128.72852 -128.72852 -0.070006786 0.0083370031 -0.056597244 -0.16176012 -128.72852 0 656400 -128.72852 -128.72852 0.029220543 0.037678656 0.059246061 -0.0092630889 -128.72852 0 656500 -128.72852 -128.72852 0.0055818581 0.016228917 -0.0098466498 0.010363307 -128.72852 0 656600 -128.72852 -128.72852 0.0059750273 0.0032799645 0.014702794 -5.7676428e-05 -128.72852 0 656700 -128.72852 -128.72852 0.0091284933 0.0023165129 0.023343816 0.0017251512 -128.72852 0 656800 -128.72852 -128.72852 0.0029593775 -0.0081760475 0.019233668 -0.0021794883 -128.72852 0 656835 -128.72852 -128.72852 -0.001259042 -0.0012977811 -0.0012342247 -0.0012451202 -128.72852 0 Loop time of 2.0168 on 1 procs for 770 steps with 116 atoms 55.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.727558572 -128.72851682 -128.72851682 Force two-norm initial, final = 0.442724 7.17325e-06 Force max component initial, final = 0.430395 3.63672e-06 Final line search alpha, max atom move = 1 3.63672e-06 Iterations, force evaluations = 770 1540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6428 | 1.6428 | 1.6428 | 0.0 | 81.45 Neigh | 0.08553 | 0.08553 | 0.08553 | 0.0 | 4.24 Comm | 0.054186 | 0.054186 | 0.054186 | 0.0 | 2.69 Output | 0.000211 | 0.000211 | 0.000211 | 0.0 | 0.01 Modify | 0.00086045 | 0.00086045 | 0.00086045 | 0.0 | 0.04 Other | | 0.2332 | | | 11.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48369 ave 48369 max 48369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48369 Ave neighs/atom = 416.974 Neighbor list builds = 82 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 656835 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 656835 -128.64602 -128.64602 156.60387 -21.812887 12.120841 479.50365 -128.64602 0 656900 -128.65407 -128.65407 15.057249 20.328343 11.923565 12.91984 -128.65407 0 657000 -128.65431 -128.65431 -1.2180317 -0.55661513 -1.5773026 -1.5201775 -128.65431 0 657100 -128.65432 -128.65432 -0.1516749 0.97340536 -0.88966741 -0.53876265 -128.65432 0 657200 -128.65432 -128.65432 0.02084181 -0.073162206 0.043277405 0.09241023 -128.65432 0 657300 -128.65432 -128.65432 -0.027412172 -0.011244486 -0.0066105052 -0.064381525 -128.65432 0 657400 -128.65432 -128.65432 0.036145384 -0.04291292 0.14589495 0.0054541177 -128.65432 0 657500 -128.65432 -128.65432 0.00035413135 0.0019716969 -0.0085107544 0.0076014516 -128.65432 0 657596 -128.65432 -128.65432 0.013261397 0.013765745 0.022776138 0.0032423087 -128.65432 0 Loop time of 2.03973 on 1 procs for 761 steps with 116 atoms 57.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.646022889 -128.654317412 -128.654317412 Force two-norm initial, final = 1.37285 7.5693e-05 Force max component initial, final = 1.3437 6.38537e-05 Final line search alpha, max atom move = 1 6.38537e-05 Iterations, force evaluations = 761 1522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5504 | 1.5504 | 1.5504 | 0.0 | 76.01 Neigh | 0.18252 | 0.18252 | 0.18252 | 0.0 | 8.95 Comm | 0.085144 | 0.085144 | 0.085144 | 0.0 | 4.17 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.01 Modify | 0.00083399 | 0.00083399 | 0.00083399 | 0.0 | 0.04 Other | | 0.2207 | | | 10.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48343 ave 48343 max 48343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48343 Ave neighs/atom = 416.75 Neighbor list builds = 126 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 657596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 657596 -128.58422 -128.58422 131.73461 -26.531975 11.748746 409.98705 -128.58422 0 657600 -128.58514 -128.58514 -204.76766 -337.20628 -358.25316 81.156448 -128.58514 0 657700 -128.59041 -128.59041 -14.97994 -24.540884 -10.794858 -9.6040784 -128.59041 0 657800 -128.59048 -128.59048 -1.3296779 -0.99296056 -1.6549536 -1.3411196 -128.59048 0 657900 -128.59048 -128.59048 0.51613086 1.045055 0.30244612 0.20089148 -128.59048 0 658000 -128.59048 -128.59048 -0.15759334 -0.19096256 -0.0848159 -0.19700157 -128.59048 0 658100 -128.59048 -128.59048 -0.091443603 -0.086886072 -0.1110711 -0.076373635 -128.59048 0 658200 -128.59048 -128.59048 -0.079306622 -0.085244211 -0.08724985 -0.065425803 -128.59048 0 658300 -128.59048 -128.59048 0.041973513 -0.14619566 -0.34756643 0.61968263 -128.59048 0 658400 -128.59048 -128.59048 -0.00075750523 0.0079537509 -0.0021882086 -0.008038058 -128.59048 0 658500 -128.59048 -128.59048 0.0014016176 -6.9942295e-05 0.0018791766 0.0023956186 -128.59048 0 658519 -128.59048 -128.59048 -0.00092287906 -0.00048419692 -0.0018913578 -0.00039308247 -128.59048 0 Loop time of 2.41314 on 1 procs for 923 steps with 116 atoms 58.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.584224314 -128.590480733 -128.590480733 Force two-norm initial, final = 1.17594 6.03719e-06 Force max component initial, final = 1.14948 5.30485e-06 Final line search alpha, max atom move = 1 5.30485e-06 Iterations, force evaluations = 923 1846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.711 | 1.711 | 1.711 | 0.0 | 70.90 Neigh | 0.37392 | 0.37392 | 0.37392 | 0.0 | 15.49 Comm | 0.078101 | 0.078101 | 0.078101 | 0.0 | 3.24 Output | 0.00023007 | 0.00023007 | 0.00023007 | 0.0 | 0.01 Modify | 0.0010304 | 0.0010304 | 0.0010304 | 0.0 | 0.04 Other | | 0.2489 | | | 10.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48343 ave 48343 max 48343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48343 Ave neighs/atom = 416.75 Neighbor list builds = 156 Dangerous builds = 104 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 658519 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 658519 -128.53274 -128.53274 108.7487 -27.008781 8.7573669 344.49752 -128.53274 0 658600 -128.53706 -128.53706 -0.95969984 -2.0924522 -0.60791469 -0.1787326 -128.53706 0 658700 -128.5372 -128.5372 0.069199248 0.25320841 0.01836621 -0.063976879 -128.5372 0 658800 -128.5372 -128.5372 0.031880775 0.26665053 0.15688983 -0.32789804 -128.5372 0 658900 -128.5372 -128.5372 0.039758641 0.026051772 0.025676061 0.067548088 -128.5372 0 659000 -128.5372 -128.5372 0.083150384 0.068084492 0.092813825 0.088552836 -128.5372 0 659100 -128.5372 -128.5372 0.067929641 0.068392962 0.022087639 0.11330832 -128.5372 0 659200 -128.5372 -128.5372 0.049252618 0.049297044 0.073353902 0.025106908 -128.5372 0 659300 -128.5372 -128.5372 0.019386975 0.0058295656 0.039235811 0.013095548 -128.5372 0 659400 -128.5372 -128.5372 0.00047058332 0.00056395912 0.00042703639 0.00042075445 -128.5372 0 659500 -128.5372 -128.5372 1.489339e-06 2.6164598e-05 -9.1151196e-06 -1.2581461e-05 -128.5372 0 659600 -128.5372 -128.5372 7.2578237e-07 -2.9682411e-07 3.1249592e-06 -6.5078797e-07 -128.5372 0 659700 -128.5372 -128.5372 -3.0262109e-08 -1.0458392e-07 -6.4948521e-08 7.8746117e-08 -128.5372 0 659741 -128.5372 -128.5372 -6.0950965e-09 3.8306974e-09 -1.3461018e-08 -8.6549692e-09 -128.5372 0 Loop time of 2.72636 on 1 procs for 1222 steps with 116 atoms 64.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.532738727 -128.537196226 -128.537196226 Force two-norm initial, final = 0.988983 4.78705e-11 Force max component initial, final = 0.966289 3.77699e-11 Final line search alpha, max atom move = 1 3.77699e-11 Iterations, force evaluations = 1222 2444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1733 | 2.1733 | 2.1733 | 0.0 | 79.71 Neigh | 0.20949 | 0.20949 | 0.20949 | 0.0 | 7.68 Comm | 0.092792 | 0.092792 | 0.092792 | 0.0 | 3.40 Output | 0.00025916 | 0.00025916 | 0.00025916 | 0.0 | 0.01 Modify | 0.0013444 | 0.0013444 | 0.0013444 | 0.0 | 0.05 Other | | 0.2492 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48319 ave 48319 max 48319 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48319 Ave neighs/atom = 416.543 Neighbor list builds = 106 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 659741 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 659741 -128.49138 -128.49138 86.714725 -24.924928 7.8472521 277.22185 -128.49138 0 659800 -128.4942 -128.4942 3.1173641 4.2347985 -2.2469601 7.364254 -128.4942 0 659900 -128.49431 -128.49431 0.31276094 0.49708594 0.11446073 0.32673614 -128.49431 0 660000 -128.49431 -128.49431 -0.33675246 -0.81576339 -0.087849059 -0.10664492 -128.49431 0 660100 -128.49431 -128.49431 0.13354698 0.11602014 0.12787992 0.15674087 -128.49431 0 660200 -128.49431 -128.49431 0.0054708887 0.0050589702 0.0038748148 0.0074788811 -128.49431 0 660300 -128.49431 -128.49431 0.0041055588 0.0069455905 0.0021682753 0.0032028104 -128.49431 0 660400 -128.49431 -128.49431 0.00073605192 0.0012310712 0.00059781108 0.00037927347 -128.49431 0 660485 -128.49431 -128.49431 3.8564519e-08 -3.9770367e-07 3.967777e-07 1.1661953e-07 -128.49431 0 Loop time of 1.67093 on 1 procs for 744 steps with 116 atoms 67.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.491375887 -128.49431191 -128.49431191 Force two-norm initial, final = 0.796783 1.94489e-08 Force max component initial, final = 0.777879 4.66783e-09 Final line search alpha, max atom move = 1 4.66783e-09 Iterations, force evaluations = 744 1488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2956 | 1.2956 | 1.2956 | 0.0 | 77.53 Neigh | 0.14778 | 0.14778 | 0.14778 | 0.0 | 8.84 Comm | 0.043667 | 0.043667 | 0.043667 | 0.0 | 2.61 Output | 0.00016356 | 0.00016356 | 0.00016356 | 0.0 | 0.01 Modify | 0.00080276 | 0.00080276 | 0.00080276 | 0.0 | 0.05 Other | | 0.183 | | | 10.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48207 ave 48207 max 48207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48207 Ave neighs/atom = 415.578 Neighbor list builds = 120 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 660485 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 660485 -128.45974 -128.45974 66.876679 -19.529021 6.9623759 213.19668 -128.45974 0 660500 -128.46116 -128.46116 -38.152353 -56.505472 -67.343149 9.3915607 -128.46116 0 660600 -128.46149 -128.46149 -2.5251414 -1.0587446 -2.3917713 -4.1249083 -128.46149 0 660700 -128.46149 -128.46149 0.075303452 0.20989701 -0.0027162624 0.018729611 -128.46149 0 660800 -128.46149 -128.46149 -0.03091219 -0.12387898 0.047756791 -0.016614383 -128.46149 0 660900 -128.46149 -128.46149 0.0046940808 0.017144914 -0.001448412 -0.001614259 -128.46149 0 661000 -128.46149 -128.46149 6.9806629e-05 4.8340893e-05 7.8313419e-05 8.2765576e-05 -128.46149 0 661034 -128.46149 -128.46149 9.0808591e-05 -0.00033145484 0.00017239266 0.00043148795 -128.46149 0 Loop time of 1.35579 on 1 procs for 549 steps with 116 atoms 71.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.459741562 -128.46149158 -128.46149158 Force two-norm initial, final = 0.612863 1.67008e-06 Force max component initial, final = 0.598411 1.21113e-06 Final line search alpha, max atom move = 1 1.21113e-06 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99401 | 0.99401 | 0.99401 | 0.0 | 73.32 Neigh | 0.17982 | 0.17982 | 0.17982 | 0.0 | 13.26 Comm | 0.037755 | 0.037755 | 0.037755 | 0.0 | 2.78 Output | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 0.01 Modify | 0.0006671 | 0.0006671 | 0.0006671 | 0.0 | 0.05 Other | | 0.1434 | | | 10.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48167 ave 48167 max 48167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48167 Ave neighs/atom = 415.233 Neighbor list builds = 98 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 661034 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 661034 -128.43752 -128.43752 46.363291 -15.141523 4.4150133 149.81638 -128.43752 0 661100 -128.43837 -128.43837 -3.3081552 -0.38861965 -6.5594752 -2.9763707 -128.43837 0 661200 -128.4384 -128.4384 0.31511552 0.30569421 0.60982963 0.029822723 -128.4384 0 661300 -128.4384 -128.4384 0.2198418 0.60227757 0.21959083 -0.16234299 -128.4384 0 661400 -128.4384 -128.4384 -0.036755161 0.040742965 -0.061115099 -0.089893351 -128.4384 0 661500 -128.4384 -128.4384 0.083862051 0.14358626 0.0087699789 0.099229916 -128.4384 0 661600 -128.4384 -128.4384 0.0071905533 0.0028664559 0.0099759114 0.0087292927 -128.4384 0 661700 -128.4384 -128.4384 0.00024869607 0.00072275091 -7.3197357e-05 9.6534663e-05 -128.4384 0 661800 -128.4384 -128.4384 -8.6965095e-06 -2.9937048e-05 -3.3027817e-05 3.6875336e-05 -128.4384 0 661900 -128.4384 -128.4384 -1.5262439e-09 -7.3169604e-09 -1.7350303e-08 2.0088531e-08 -128.4384 0 662000 -128.4384 -128.4384 2.5381237e-10 6.2945072e-09 6.6923432e-09 -1.2225413e-08 -128.4384 0 662028 -128.4384 -128.4384 -2.2219566e-09 -1.1169792e-09 -4.2863008e-09 -1.2625899e-09 -128.4384 0 Loop time of 1.86746 on 1 procs for 994 steps with 116 atoms 83.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.437521132 -128.438396192 -128.438396192 Force two-norm initial, final = 0.430983 1.48195e-11 Force max component initial, final = 0.420615 1.20358e-11 Final line search alpha, max atom move = 1 1.20358e-11 Iterations, force evaluations = 994 1988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4502 | 1.4502 | 1.4502 | 0.0 | 77.65 Neigh | 0.13509 | 0.13509 | 0.13509 | 0.0 | 7.23 Comm | 0.086113 | 0.086113 | 0.086113 | 0.0 | 4.61 Output | 0.00026131 | 0.00026131 | 0.00026131 | 0.0 | 0.01 Modify | 0.0011873 | 0.0011873 | 0.0011873 | 0.0 | 0.06 Other | | 0.1946 | | | 10.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48167 ave 48167 max 48167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48167 Ave neighs/atom = 415.233 Neighbor list builds = 87 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 662028 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 662028 -128.42439 -128.42439 27.067301 -9.0938518 2.1758614 88.119894 -128.42439 0 662100 -128.42469 -128.42469 -0.58420404 -0.60529672 -0.056788274 -1.0905271 -128.42469 0 662200 -128.42469 -128.42469 -0.043547101 -0.047288988 0.18880756 -0.27215987 -128.42469 0 662300 -128.42469 -128.42469 0.056843298 0.066195061 0.080844459 0.023490373 -128.42469 0 662400 -128.42469 -128.42469 0.0040454886 0.080601384 -0.036287567 -0.032177351 -128.42469 0 662500 -128.42469 -128.42469 0.014150859 -0.014308129 0.029841656 0.026919051 -128.42469 0 662592 -128.42469 -128.42469 0.0064119284 0.016019162 0.0019916749 0.0012249483 -128.42469 0 Loop time of 1.06569 on 1 procs for 564 steps with 116 atoms 82.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.424387257 -128.424694762 -128.424694762 Force two-norm initial, final = 0.253522 4.7961e-05 Force max component initial, final = 0.247443 4.49873e-05 Final line search alpha, max atom move = 1 4.49873e-05 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88882 | 0.88882 | 0.88882 | 0.0 | 83.40 Neigh | 0.050176 | 0.050176 | 0.050176 | 0.0 | 4.71 Comm | 0.033001 | 0.033001 | 0.033001 | 0.0 | 3.10 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.01 Modify | 0.00066924 | 0.00066924 | 0.00066924 | 0.0 | 0.06 Other | | 0.0929 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48167 ave 48167 max 48167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48167 Ave neighs/atom = 415.233 Neighbor list builds = 52 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 662592 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 662592 -128.42026 -128.42026 9.9019231 -0.5349205 1.3437653 28.896925 -128.42026 0 662600 -128.42029 -128.42029 -1.4195358 -1.1209726 -1.1046807 -2.032954 -128.42029 0 662700 -128.4203 -128.4203 0.046017527 0.047452319 0.14670081 -0.056100552 -128.4203 0 662800 -128.4203 -128.4203 0.15246087 0.20682491 0.13050378 0.12005393 -128.4203 0 662900 -128.4203 -128.4203 -0.011010471 -0.026199631 -0.01188602 0.0050542376 -128.4203 0 663000 -128.4203 -128.4203 -0.00061396086 -0.000792686 -0.00044626768 -0.00060292891 -128.4203 0 663031 -128.4203 -128.4203 -5.2157002e-05 0.00049701807 3.3042785e-06 -0.00065679335 -128.4203 0 Loop time of 0.677776 on 1 procs for 439 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.420264544 -128.420297713 -128.420297713 Force two-norm initial, final = 0.0827556 3.74781e-06 Force max component initial, final = 0.0811518 1.84449e-06 Final line search alpha, max atom move = 1 1.84449e-06 Iterations, force evaluations = 439 878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55486 | 0.55486 | 0.55486 | 0.0 | 81.86 Neigh | 0.023644 | 0.023644 | 0.023644 | 0.0 | 3.49 Comm | 0.025076 | 0.025076 | 0.025076 | 0.0 | 3.70 Output | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.02 Modify | 0.00049591 | 0.00049591 | 0.00049591 | 0.0 | 0.07 Other | | 0.07359 | | | 10.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48191 ave 48191 max 48191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48191 Ave neighs/atom = 415.44 Neighbor list builds = 24 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 663031 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 663031 -128.42506 -128.42506 -8.1850128 3.5898132 0.7606769 -28.905529 -128.42506 0 663100 -128.4251 -128.4251 0.36423528 1.2338464 0.091086921 -0.23222749 -128.4251 0 663200 -128.4251 -128.4251 0.37391257 0.22558509 0.014680766 0.88147187 -128.4251 0 663300 -128.4251 -128.4251 -0.16937058 -0.057550437 -0.4368573 -0.013704004 -128.4251 0 663400 -128.4251 -128.4251 0.31575699 0.51390093 0.41759481 0.015775216 -128.4251 0 663500 -128.4251 -128.4251 -0.00040171273 -0.0028500312 0.00059146251 0.0010534305 -128.4251 0 663600 -128.4251 -128.4251 7.3150553e-06 4.2027888e-06 4.0734834e-06 1.3668894e-05 -128.4251 0 663700 -128.4251 -128.4251 7.9140027e-08 -4.9465954e-07 2.2310028e-06 -1.4989232e-06 -128.4251 0 663800 -128.4251 -128.4251 3.387796e-10 -1.4410445e-09 -4.8583353e-09 7.3157186e-09 -128.4251 0 663857 -128.4251 -128.4251 -9.8409618e-10 -1.4525964e-09 -2.3946602e-09 8.9496809e-10 -128.4251 0 Loop time of 1.39731 on 1 procs for 826 steps with 116 atoms 89.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.425064418 -128.425099688 -128.425099688 Force two-norm initial, final = 0.0834268 1.5266e-11 Force max component initial, final = 0.081179 6.725e-12 Final line search alpha, max atom move = 1 6.725e-12 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1597 | 1.1597 | 1.1597 | 0.0 | 83.00 Neigh | 0.013204 | 0.013204 | 0.013204 | 0.0 | 0.94 Comm | 0.046014 | 0.046014 | 0.046014 | 0.0 | 3.29 Output | 0.0002048 | 0.0002048 | 0.0002048 | 0.0 | 0.01 Modify | 0.0010016 | 0.0010016 | 0.0010016 | 0.0 | 0.07 Other | | 0.1772 | | | 12.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48199 ave 48199 max 48199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48199 Ave neighs/atom = 415.509 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 663857 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 663857 -128.43881 -128.43881 -25.830971 9.6813023 -1.2834093 -85.890807 -128.43881 0 663900 -128.4391 -128.4391 -1.7441189 4.0579001 -11.463335 2.1730777 -128.4391 0 664000 -128.43912 -128.43912 0.82654066 -1.0100977 2.6513837 0.838336 -128.43912 0 664100 -128.43912 -128.43912 -0.45710247 -0.73901972 -0.45960894 -0.17267875 -128.43912 0 664200 -128.43912 -128.43912 -0.04856393 0.056369386 -0.14310135 -0.058959827 -128.43912 0 664300 -128.43912 -128.43912 -3.7366178e-05 -0.0048777137 -0.0021226234 0.0068882386 -128.43912 0 664400 -128.43912 -128.43912 0.0059902927 0.009622327 0.0036825112 0.0046660399 -128.43912 0 664500 -128.43912 -128.43912 -0.0055340182 -0.0043583734 -0.0069746677 -0.0052690135 -128.43912 0 664600 -128.43912 -128.43912 -6.8228744e-05 -7.7186532e-05 -4.6265003e-05 -8.1234697e-05 -128.43912 0 664700 -128.43912 -128.43912 3.0957134e-08 2.892541e-08 3.2478298e-08 3.1467695e-08 -128.43912 0 664800 -128.43912 -128.43912 -5.9331829e-09 5.1596991e-10 -1.6611321e-09 -1.6654387e-08 -128.43912 0 664805 -128.43912 -128.43912 2.4533414e-09 2.1107946e-09 4.0598203e-09 1.1894092e-09 -128.43912 0 Loop time of 1.6455 on 1 procs for 948 steps with 116 atoms 87.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.438809991 -128.439119981 -128.439119981 Force two-norm initial, final = 0.247344 1.50989e-11 Force max component initial, final = 0.24121 1.14002e-11 Final line search alpha, max atom move = 1 1.14002e-11 Iterations, force evaluations = 948 1896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2964 | 1.2964 | 1.2964 | 0.0 | 78.78 Neigh | 0.086519 | 0.086519 | 0.086519 | 0.0 | 5.26 Comm | 0.069937 | 0.069937 | 0.069937 | 0.0 | 4.25 Output | 0.00027037 | 0.00027037 | 0.00027037 | 0.0 | 0.02 Modify | 0.0011208 | 0.0011208 | 0.0011208 | 0.0 | 0.07 Other | | 0.1913 | | | 11.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48199 ave 48199 max 48199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48199 Ave neighs/atom = 415.509 Neighbor list builds = 68 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 664805 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 664805 -128.46171 -128.46171 -43.234028 14.934718 -3.3679619 -141.26884 -128.46171 0 664900 -128.46255 -128.46255 -2.5042953 -5.3128351 -0.65288409 -1.5471667 -128.46255 0 665000 -128.46257 -128.46257 0.89111115 0.64099037 1.2858489 0.74649415 -128.46257 0 665100 -128.46257 -128.46257 0.0069940335 0.013192706 -0.014400793 0.022190187 -128.46257 0 665200 -128.46257 -128.46257 0.019826039 0.0041764036 0.036017665 0.019284047 -128.46257 0 665300 -128.46257 -128.46257 -0.00058376752 -0.0006194016 -0.00057262959 -0.00055927137 -128.46257 0 665375 -128.46257 -128.46257 4.1998567e-05 6.5362244e-05 -9.44193e-05 0.00015505276 -128.46257 0 Loop time of 1.28401 on 1 procs for 570 steps with 116 atoms 76.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.461714454 -128.462568199 -128.462568199 Force two-norm initial, final = 0.406566 5.42926e-07 Force max component initial, final = 0.396687 4.35393e-07 Final line search alpha, max atom move = 1 4.35393e-07 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99178 | 0.99178 | 0.99178 | 0.0 | 77.24 Neigh | 0.1048 | 0.1048 | 0.1048 | 0.0 | 8.16 Comm | 0.050381 | 0.050381 | 0.050381 | 0.0 | 3.92 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.01 Modify | 0.00073147 | 0.00073147 | 0.00073147 | 0.0 | 0.06 Other | | 0.1362 | | | 10.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48199 ave 48199 max 48199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48199 Ave neighs/atom = 415.509 Neighbor list builds = 96 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 665375 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 665375 -128.49403 -128.49403 -62.303399 15.869864 -6.6141989 -196.16586 -128.49403 0 665400 -128.4955 -128.4955 0.54463389 -5.6033874 -0.091830016 7.3291191 -128.4955 0 665500 -128.49569 -128.49569 -1.6547035 -2.2268707 -6.787961 4.0507213 -128.49569 0 665600 -128.4957 -128.4957 -0.0045690414 0.024020487 -0.0050821551 -0.032645456 -128.4957 0 665700 -128.4957 -128.4957 -0.22911234 -0.28650786 -0.10913185 -0.29169731 -128.4957 0 665800 -128.4957 -128.4957 -0.0038639579 -0.010714461 0.0036051474 -0.0044825602 -128.4957 0 665900 -128.4957 -128.4957 -0.00012576232 -3.7577686e-05 -0.00026589884 -7.3810438e-05 -128.4957 0 665929 -128.4957 -128.4957 7.8815585e-07 3.1104915e-06 5.5076962e-06 -6.2537201e-06 -128.4957 0 Loop time of 1.03509 on 1 procs for 554 steps with 116 atoms 94.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.49402883 -128.495704028 -128.495704028 Force two-norm initial, final = 0.563406 3.0616e-08 Force max component initial, final = 0.550744 1.75575e-08 Final line search alpha, max atom move = 1 1.75575e-08 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76735 | 0.76735 | 0.76735 | 0.0 | 74.13 Neigh | 0.13172 | 0.13172 | 0.13172 | 0.0 | 12.73 Comm | 0.03942 | 0.03942 | 0.03942 | 0.0 | 3.81 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.02 Modify | 0.00063729 | 0.00063729 | 0.00063729 | 0.0 | 0.06 Other | | 0.0958 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48263 ave 48263 max 48263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48263 Ave neighs/atom = 416.06 Neighbor list builds = 126 Dangerous builds = 91 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 665929 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 665929 -128.53612 -128.53612 -78.632764 20.071493 -7.0935893 -248.8762 -128.53612 0 666000 -128.53876 -128.53876 -12.241357 -0.62563248 -15.74175 -20.356688 -128.53876 0 666100 -128.53887 -128.53887 -0.14501386 0.26996443 -1.3183152 0.61330916 -128.53887 0 666200 -128.53887 -128.53887 -0.19789587 -0.034873303 -0.28459845 -0.27421585 -128.53887 0 666300 -128.53887 -128.53887 -0.15142182 -0.08252639 -0.20749617 -0.1642429 -128.53887 0 666400 -128.53887 -128.53887 0.002184622 0.0023555652 0.0025023212 0.0016959797 -128.53887 0 666500 -128.53887 -128.53887 3.0461641e-06 1.3925226e-05 -8.919048e-06 4.1323144e-06 -128.53887 0 666558 -128.53887 -128.53887 1.2256833e-07 -2.4973577e-06 1.9045731e-06 9.6048956e-07 -128.53887 0 Loop time of 1.15457 on 1 procs for 629 steps with 116 atoms 93.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.536117251 -128.538871968 -128.538871968 Force two-norm initial, final = 0.714657 2.01853e-08 Force max component initial, final = 0.698556 7.00726e-09 Final line search alpha, max atom move = 1 7.00726e-09 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82162 | 0.82162 | 0.82162 | 0.0 | 71.16 Neigh | 0.16475 | 0.16475 | 0.16475 | 0.0 | 14.27 Comm | 0.058605 | 0.058605 | 0.058605 | 0.0 | 5.08 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.02 Modify | 0.0007565 | 0.0007565 | 0.0007565 | 0.0 | 0.07 Other | | 0.1086 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48319 ave 48319 max 48319 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48319 Ave neighs/atom = 416.543 Neighbor list builds = 120 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 666558 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 666558 -128.58832 -128.58832 -96.20376 21.207792 -9.4882184 -300.33085 -128.58832 0 666600 -128.59214 -128.59214 1.0761783 -3.2428517 1.2825734 5.1888133 -128.59214 0 666700 -128.59241 -128.59241 0.13920056 -0.93659884 4.3992181 -3.0450176 -128.59241 0 666800 -128.59242 -128.59242 0.11402534 0.075303246 0.16327711 0.10349568 -128.59242 0 666900 -128.59242 -128.59242 -0.023941967 -0.091279314 -0.040426464 0.059879877 -128.59242 0 667000 -128.59242 -128.59242 -0.0043109423 -0.0099758434 0.0027231842 -0.0056801678 -128.59242 0 667047 -128.59242 -128.59242 0.0095087355 0.012538132 0.0097497095 0.0062383654 -128.59242 0 Loop time of 0.977482 on 1 procs for 489 steps with 116 atoms 84.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.588321743 -128.592416583 -128.592416583 Force two-norm initial, final = 0.861806 4.79117e-05 Force max component initial, final = 0.842716 3.51664e-05 Final line search alpha, max atom move = 1 3.51664e-05 Iterations, force evaluations = 489 978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67513 | 0.67513 | 0.67513 | 0.0 | 69.07 Neigh | 0.16049 | 0.16049 | 0.16049 | 0.0 | 16.42 Comm | 0.032747 | 0.032747 | 0.032747 | 0.0 | 3.35 Output | 0.00014329 | 0.00014329 | 0.00014329 | 0.0 | 0.01 Modify | 0.00058079 | 0.00058079 | 0.00058079 | 0.0 | 0.06 Other | | 0.1084 | | | 11.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48375 ave 48375 max 48375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48375 Ave neighs/atom = 417.026 Neighbor list builds = 114 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 667047 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 667047 -128.6509 -128.6509 -111.73329 21.302322 -9.8894019 -346.61278 -128.6509 0 667100 -128.6563 -128.6563 26.986798 15.416199 33.267433 32.276763 -128.6563 0 667200 -128.6565 -128.6565 -0.68694212 -1.4241384 -1.3982998 0.76161186 -128.6565 0 667300 -128.65651 -128.65651 -0.12830656 -0.35802892 -0.21214658 0.18525583 -128.65651 0 667400 -128.65651 -128.65651 0.13785686 1.2739323 -0.27171753 -0.58864421 -128.65651 0 667500 -128.65651 -128.65651 -0.00048484687 -0.00071445003 0.00014514462 -0.0008852352 -128.65651 0 667506 -128.65651 -128.65651 -0.0020615778 0.0021904893 -0.0033665334 -0.0050086893 -128.65651 0 Loop time of 1.09683 on 1 procs for 459 steps with 116 atoms 74.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.650896816 -128.656510363 -128.656510363 Force two-norm initial, final = 0.994101 1.80201e-05 Force max component initial, final = 0.972208 1.40489e-05 Final line search alpha, max atom move = 1 1.40489e-05 Iterations, force evaluations = 459 918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78966 | 0.78966 | 0.78966 | 0.0 | 71.99 Neigh | 0.13761 | 0.13761 | 0.13761 | 0.0 | 12.55 Comm | 0.057402 | 0.057402 | 0.057402 | 0.0 | 5.23 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.01 Modify | 0.00054431 | 0.00054431 | 0.00054431 | 0.0 | 0.05 Other | | 0.1115 | | | 10.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48343 ave 48343 max 48343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48343 Ave neighs/atom = 416.75 Neighbor list builds = 128 Dangerous builds = 92 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 667506 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 667506 -128.72364 -128.72364 -127.85114 18.855981 -10.847042 -391.56235 -128.72364 0 667600 -128.73079 -128.73079 1.5250849 2.8976238 4.0855888 -2.407958 -128.73079 0 667700 -128.73092 -128.73092 -1.0442362 -1.5353068 -0.5079583 -1.0894436 -128.73092 0 667800 -128.73092 -128.73092 -0.093335053 -0.039182493 -0.13977953 -0.10104313 -128.73092 0 667900 -128.73092 -128.73092 -0.020793672 0.077545114 0.11886375 -0.25878988 -128.73092 0 668000 -128.73092 -128.73092 0.020068498 0.006022112 0.039287973 0.01489541 -128.73092 0 668100 -128.73092 -128.73092 0.012742432 -0.12172503 0.07890646 0.081045872 -128.73092 0 668200 -128.73092 -128.73092 -0.013543416 -0.032121824 0.0031857536 -0.011694178 -128.73092 0 668295 -128.73092 -128.73092 -0.0029820433 -0.0083987554 -0.011453564 0.010906189 -128.73092 0 Loop time of 2.59915 on 1 procs for 789 steps with 116 atoms 53.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.723636426 -128.730924965 -128.730924965 Force two-norm initial, final = 1.12191 5.08316e-05 Force max component initial, final = 1.0978 3.20974e-05 Final line search alpha, max atom move = 1 3.20974e-05 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8559 | 1.8559 | 1.8559 | 0.0 | 71.40 Neigh | 0.4739 | 0.4739 | 0.4739 | 0.0 | 18.23 Comm | 0.07607 | 0.07607 | 0.07607 | 0.0 | 2.93 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.01 Modify | 0.00098276 | 0.00098276 | 0.00098276 | 0.0 | 0.04 Other | | 0.1921 | | | 7.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48379 ave 48379 max 48379 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48379 Ave neighs/atom = 417.06 Neighbor list builds = 205 Dangerous builds = 145 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 668295 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 668295 -128.8056 -128.8056 -139.2094 13.943105 -8.5248418 -423.04645 -128.8056 0 668300 -128.8113 -128.8113 -36.397681 38.532031 41.445369 -189.17044 -128.8113 0 668400 -128.81411 -128.81411 1.302489 3.6883049 -10.859458 11.07862 -128.81411 0 668500 -128.81429 -128.81429 5.0383144 2.8225742 8.0769738 4.2153953 -128.81429 0 668600 -128.8143 -128.8143 0.0076805167 0.036816059 -0.13115144 0.11737694 -128.8143 0 668700 -128.8143 -128.8143 0.0048509869 0.010726306 -0.024069361 0.027896016 -128.8143 0 668800 -128.8143 -128.8143 0.0025682437 -0.016588498 0.013538723 0.010754506 -128.8143 0 668867 -128.8143 -128.8143 -0.0021559754 -0.016018199 -0.0020451245 0.011595397 -128.8143 0 Loop time of 1.78638 on 1 procs for 572 steps with 116 atoms 61.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.805597641 -128.814299179 -128.814299179 Force two-norm initial, final = 1.21138 5.82159e-05 Force max component initial, final = 1.18548 4.48586e-05 Final line search alpha, max atom move = 1 4.48586e-05 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2934 | 1.2934 | 1.2934 | 0.0 | 72.40 Neigh | 0.2591 | 0.2591 | 0.2591 | 0.0 | 14.50 Comm | 0.085778 | 0.085778 | 0.085778 | 0.0 | 4.80 Output | 0.00017333 | 0.00017333 | 0.00017333 | 0.0 | 0.01 Modify | 0.00073838 | 0.00073838 | 0.00073838 | 0.0 | 0.04 Other | | 0.1472 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48403 ave 48403 max 48403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48403 Ave neighs/atom = 417.267 Neighbor list builds = 192 Dangerous builds = 128 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 668867 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 668867 -128.89385 -128.89385 -146.12144 5.2490877 -4.6858563 -438.92756 -128.89385 0 668900 -128.90263 -128.90263 -0.71892797 -22.44023 21.396447 -1.113001 -128.90263 0 669000 -128.90333 -128.90333 -1.4558796 -1.2592446 -1.0823699 -2.0260243 -128.90333 0 669100 -128.90342 -128.90342 -1.0993434 -0.36740818 -1.7066449 -1.2239773 -128.90342 0 669200 -128.90342 -128.90342 -0.32535158 -0.046776346 -0.51673775 -0.41254065 -128.90342 0 669300 -128.90342 -128.90342 -0.04610037 0.045209652 -0.047340637 -0.13617012 -128.90342 0 669400 -128.90342 -128.90342 -0.16303708 -0.27470297 -0.2654946 0.051086311 -128.90342 0 669500 -128.90342 -128.90342 -0.01453186 -0.02846954 -0.017941321 0.0028152797 -128.90342 0 669547 -128.90342 -128.90342 0.0038648494 0.0039899336 -0.0017375777 0.0093421923 -128.90342 0 Loop time of 2.29621 on 1 procs for 680 steps with 116 atoms 55.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.893852221 -128.903419596 -128.903419596 Force two-norm initial, final = 1.2562 2.93984e-05 Force max component initial, final = 1.22933 2.61668e-05 Final line search alpha, max atom move = 1 2.61668e-05 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.661 | 1.661 | 1.661 | 0.0 | 72.34 Neigh | 0.25605 | 0.25605 | 0.25605 | 0.0 | 11.15 Comm | 0.12766 | 0.12766 | 0.12766 | 0.0 | 5.56 Output | 0.00021148 | 0.00021148 | 0.00021148 | 0.0 | 0.01 Modify | 0.01311 | 0.01311 | 0.01311 | 0.0 | 0.57 Other | | 0.2381 | | | 10.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48427 ave 48427 max 48427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48427 Ave neighs/atom = 417.474 Neighbor list builds = 154 Dangerous builds = 108 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 669547 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 669547 -128.98323 -128.98323 -146.31788 -7.3511029 -1.6787429 -429.9238 -128.98323 0 669600 -128.99216 -128.99216 -5.6044534 -0.41757087 18.2192 -34.614989 -128.99216 0 669700 -128.99249 -128.99249 -0.55354185 -1.0783431 -2.5918336 2.0095511 -128.99249 0 669800 -128.9925 -128.9925 -0.45652415 -1.122731 -1.0820969 0.83525539 -128.9925 0 669900 -128.99251 -128.99251 0.091856827 0.81253541 1.5789891 -2.1159541 -128.99251 0 670000 -128.99251 -128.99251 0.12137292 0.069434018 0.067244237 0.22744051 -128.99251 0 670100 -128.99251 -128.99251 -0.018863367 0.096215298 -0.032105095 -0.1207003 -128.99251 0 670200 -128.99251 -128.99251 -0.00089939311 0.027490517 -0.0098200647 -0.020368632 -128.99251 0 670300 -128.99251 -128.99251 -0.0026146064 -0.0075345994 -0.00022954064 -7.9679185e-05 -128.99251 0 670318 -128.99251 -128.99251 -0.0060536166 0.00056912309 -0.010547235 -0.0081827381 -128.99251 0 Loop time of 2.26399 on 1 procs for 771 steps with 116 atoms 62.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.983229889 -128.992509407 -128.992509407 Force two-norm initial, final = 1.23043 3.94928e-05 Force max component initial, final = 1.20347 2.95105e-05 Final line search alpha, max atom move = 1 2.95105e-05 Iterations, force evaluations = 771 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7945 | 1.7945 | 1.7945 | 0.0 | 79.26 Neigh | 0.20541 | 0.20541 | 0.20541 | 0.0 | 9.07 Comm | 0.071713 | 0.071713 | 0.071713 | 0.0 | 3.17 Output | 0.00023484 | 0.00023484 | 0.00023484 | 0.0 | 0.01 Modify | 0.00098848 | 0.00098848 | 0.00098848 | 0.0 | 0.04 Other | | 0.1912 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48475 ave 48475 max 48475 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48475 Ave neighs/atom = 417.888 Neighbor list builds = 152 Dangerous builds = 102 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 670318 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 670318 -129.06502 -129.06502 -132.08251 -24.564273 10.598753 -382.282 -129.06502 0 670400 -129.07217 -129.07217 0.25074861 4.0590163 2.5593094 -5.8660798 -129.07217 0 670500 -129.07232 -129.07232 -1.2873851 -2.2728119 -1.9957093 0.40636577 -129.07232 0 670600 -129.07232 -129.07232 -0.21383506 1.0522224 -0.31031377 -1.3834138 -129.07232 0 670700 -129.07233 -129.07233 0.26713451 0.34783559 0.54337865 -0.089810715 -129.07233 0 670800 -129.07233 -129.07233 0.017636086 0.051206291 0.062380526 -0.060678558 -129.07233 0 670900 -129.07233 -129.07233 0.0016891859 -0.023827322 -0.0016399955 0.030534875 -129.07233 0 671000 -129.07233 -129.07233 0.0022043434 0.0018299315 -0.0002987019 0.0050818006 -129.07233 0 671100 -129.07233 -129.07233 1.2367738e-06 -1.9504624e-05 -3.2953846e-05 5.6168792e-05 -129.07233 0 671187 -129.07233 -129.07233 3.422823e-09 -4.1994038e-10 -2.5050827e-08 3.5739237e-08 -129.07233 0 Loop time of 2.64407 on 1 procs for 869 steps with 116 atoms 54.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.065021402 -129.07232569 -129.07232569 Force two-norm initial, final = 1.09635 1.91797e-10 Force max component initial, final = 1.06955 1e-10 Final line search alpha, max atom move = 1 1e-10 Iterations, force evaluations = 869 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9304 | 1.9304 | 1.9304 | 0.0 | 73.01 Neigh | 0.32879 | 0.32879 | 0.32879 | 0.0 | 12.43 Comm | 0.098749 | 0.098749 | 0.098749 | 0.0 | 3.73 Output | 0.00019336 | 0.00019336 | 0.00019336 | 0.0 | 0.01 Modify | 0.0010064 | 0.0010064 | 0.0010064 | 0.0 | 0.04 Other | | 0.285 | | | 10.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48516 ave 48516 max 48516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48516 Ave neighs/atom = 418.241 Neighbor list builds = 143 Dangerous builds = 96 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 671187 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 671187 -129.12726 -129.12726 -98.338462 -41.758341 26.073013 -279.33006 -129.12726 0 671200 -129.13043 -129.13043 -9.4597408 -2.6782226 0.30016468 -26.001165 -129.13043 0 671300 -129.13111 -129.13111 2.099455 2.2545448 -12.79988 16.8437 -129.13111 0 671400 -129.13117 -129.13117 0.28193324 0.89056769 -1.6579511 1.6131831 -129.13117 0 671500 -129.13117 -129.13117 0.022421759 -0.38351459 -0.16418081 0.61496068 -129.13117 0 671600 -129.13117 -129.13117 0.016740099 -0.097591919 0.39464876 -0.24683655 -129.13117 0 671700 -129.13117 -129.13117 -0.0076806517 -0.052596833 -0.025994293 0.055549171 -129.13117 0 671800 -129.13117 -129.13117 -0.014436877 0.042376101 -0.0075979611 -0.078088771 -129.13117 0 671900 -129.13117 -129.13117 0.019011522 0.059972618 0.032346326 -0.035284379 -129.13117 0 672000 -129.13117 -129.13117 8.0265619e-06 4.8084375e-05 2.2169414e-05 -4.6174104e-05 -129.13117 0 672001 -129.13117 -129.13117 -0.00049773526 -0.0011566219 0.00011100459 -0.00044758846 -129.13117 0 Loop time of 1.85773 on 1 procs for 814 steps with 116 atoms 70.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.12725595 -129.131170901 -129.131170901 Force two-norm initial, final = 0.811449 3.51652e-06 Force max component initial, final = 0.781167 3.23347e-06 Final line search alpha, max atom move = 1 3.23347e-06 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3252 | 1.3252 | 1.3252 | 0.0 | 71.33 Neigh | 0.31814 | 0.31814 | 0.31814 | 0.0 | 17.13 Comm | 0.064836 | 0.064836 | 0.064836 | 0.0 | 3.49 Output | 0.00022483 | 0.00022483 | 0.00022483 | 0.0 | 0.01 Modify | 0.00090241 | 0.00090241 | 0.00090241 | 0.0 | 0.05 Other | | 0.1485 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48492 ave 48492 max 48492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48492 Ave neighs/atom = 418.034 Neighbor list builds = 202 Dangerous builds = 152 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 672001 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 672001 -129.15809 -129.15809 -46.757307 -56.187181 46.973558 -131.0583 -129.15809 0 672100 -129.15893 -129.15893 3.9167809 9.4589998 0.03121048 2.2601325 -129.15893 0 672200 -129.15895 -129.15895 -0.84760666 -1.8353683 0.36404795 -1.0714997 -129.15895 0 672300 -129.15895 -129.15895 0.04115792 0.13618548 -0.011682948 -0.0010287741 -129.15895 0 672400 -129.15895 -129.15895 -0.060956038 0.041888512 -0.066403725 -0.1583529 -129.15895 0 672500 -129.15895 -129.15895 -0.035784401 0.0068461956 -0.081054638 -0.03314476 -129.15895 0 672600 -129.15895 -129.15895 -0.021807827 -0.052080751 0.0031868404 -0.01652957 -129.15895 0 672700 -129.15895 -129.15895 -0.0066511885 -0.013851724 -0.00026783192 -0.00583401 -129.15895 0 672718 -129.15895 -129.15895 0.0022956422 -0.011653696 0.025069713 -0.00652909 -129.15895 0 Loop time of 1.93637 on 1 procs for 717 steps with 116 atoms 56.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.158086764 -129.158949395 -129.158949395 Force two-norm initial, final = 0.427696 9.15782e-05 Force max component initial, final = 0.3664 7.00703e-05 Final line search alpha, max atom move = 1 7.00703e-05 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.43 | 1.43 | 1.43 | 0.0 | 73.85 Neigh | 0.26276 | 0.26276 | 0.26276 | 0.0 | 13.57 Comm | 0.059191 | 0.059191 | 0.059191 | 0.0 | 3.06 Output | 0.00015974 | 0.00015974 | 0.00015974 | 0.0 | 0.01 Modify | 0.00080442 | 0.00080442 | 0.00080442 | 0.0 | 0.04 Other | | 0.1835 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48484 ave 48484 max 48484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48484 Ave neighs/atom = 417.966 Neighbor list builds = 124 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 672718 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 672718 -129.15277 -129.15277 8.7740305 -70.367006 63.166398 33.5227 -129.15277 0 672800 -129.15284 -129.15284 0.26326075 -2.8021749 0.088751086 3.503206 -129.15284 0 672900 -129.15285 -129.15285 0.0016545426 -0.00081089983 0.036010465 -0.030235937 -129.15285 0 673000 -129.15285 -129.15285 0.0016032424 -0.003037946 0.002010999 0.0058366742 -129.15285 0 673084 -129.15285 -129.15285 -0.00034081604 0.00086730708 0.0021540069 -0.0040437621 -129.15285 0 Loop time of 0.656911 on 1 procs for 366 steps with 116 atoms 87.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.152765789 -129.15284616 -129.15284616 Force two-norm initial, final = 0.281219 1.5565e-05 Force max component initial, final = 0.196697 1.13033e-05 Final line search alpha, max atom move = 1 1.13033e-05 Iterations, force evaluations = 366 732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54559 | 0.54559 | 0.54559 | 0.0 | 83.05 Neigh | 0.028135 | 0.028135 | 0.028135 | 0.0 | 4.28 Comm | 0.021356 | 0.021356 | 0.021356 | 0.0 | 3.25 Output | 6.1274e-05 | 6.1274e-05 | 6.1274e-05 | 0.0 | 0.01 Modify | 0.00047684 | 0.00047684 | 0.00047684 | 0.0 | 0.07 Other | | 0.0613 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48492 ave 48492 max 48492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48492 Ave neighs/atom = 418.034 Neighbor list builds = 28 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 673084 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 673084 -129.11726 -129.11726 59.769662 -75.657339 75.91789 179.04843 -129.11726 0 673100 -129.11848 -129.11848 28.147491 -1.8048606 65.369607 20.877727 -129.11848 0 673200 -129.11873 -129.11873 -0.022321295 -0.36955454 -0.079128678 0.38171934 -129.11873 0 673300 -129.11874 -129.11874 -0.049128317 0.048871131 0.029180341 -0.22543642 -129.11874 0 673400 -129.11874 -129.11874 0.089840377 -0.048357041 0.25629474 0.061583428 -129.11874 0 673500 -129.11874 -129.11874 -0.013407084 -0.0064826028 -0.012985756 -0.020752895 -129.11874 0 673600 -129.11874 -129.11874 -0.00064393606 -0.0069803616 0.0074236946 -0.0023751412 -129.11874 0 673700 -129.11874 -129.11874 -0.00045186262 -0.00070528802 -0.0013649306 0.00071463072 -129.11874 0 673800 -129.11874 -129.11874 -7.2530266e-06 -1.9528635e-05 -3.3950022e-05 3.1719577e-05 -129.11874 0 673900 -129.11874 -129.11874 -1.075577e-06 -6.6557592e-07 -6.3953203e-07 -1.9216231e-06 -129.11874 0 674000 -129.11874 -129.11874 -8.9945822e-09 -1.3889934e-08 9.2229374e-09 -2.231675e-08 -129.11874 0 674015 -129.11874 -129.11874 3.4483054e-08 2.7584701e-08 3.198527e-08 4.3879192e-08 -129.11874 0 Loop time of 2.76491 on 1 procs for 931 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.117261977 -129.118737612 -129.118737612 Force two-norm initial, final = 0.593976 1.71332e-10 Force max component initial, final = 0.500507 1.22652e-10 Final line search alpha, max atom move = 1 1.22652e-10 Iterations, force evaluations = 931 1862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1876 | 2.1876 | 2.1876 | 0.0 | 79.12 Neigh | 0.20383 | 0.20383 | 0.20383 | 0.0 | 7.37 Comm | 0.10409 | 0.10409 | 0.10409 | 0.0 | 3.76 Output | 0.00025034 | 0.00025034 | 0.00025034 | 0.0 | 0.01 Modify | 0.0010717 | 0.0010717 | 0.0010717 | 0.0 | 0.04 Other | | 0.2681 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48476 ave 48476 max 48476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48476 Ave neighs/atom = 417.897 Neighbor list builds = 88 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 674015 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 674015 -129.06422 -129.06422 97.92997 -69.299121 80.18496 282.90407 -129.06422 0 674100 -129.06741 -129.06741 17.323695 25.511703 21.012012 5.4473716 -129.06741 0 674200 -129.06757 -129.06757 -1.5534527 -0.72087021 -1.6502085 -2.2892794 -129.06757 0 674300 -129.06757 -129.06757 -0.45972699 0.8886546 -0.39523898 -1.8725966 -129.06757 0 674400 -129.06757 -129.06757 -0.32157909 -0.44817654 0.013747473 -0.53030821 -129.06757 0 674500 -129.06757 -129.06757 -0.13869181 -0.13053598 -0.29798115 0.0124417 -129.06757 0 674600 -129.06757 -129.06757 -0.081038993 -0.086888926 0.024437628 -0.18066568 -129.06757 0 674700 -129.06757 -129.06757 -0.057637807 -0.054033149 -0.11945214 0.00057187022 -129.06757 0 674800 -129.06757 -129.06757 -0.00028764234 -0.0021345887 0.0019165797 -0.00064491801 -129.06757 0 674900 -129.06757 -129.06757 -0.00010007203 0.000787337 -0.0012742921 0.00018673901 -129.06757 0 675000 -129.06757 -129.06757 -9.888735e-06 -0.0001124197 2.6827564e-05 5.5925933e-05 -129.06757 0 675100 -129.06757 -129.06757 1.8630011e-07 2.4854316e-05 -3.0202638e-05 5.9072226e-06 -129.06757 0 675200 -129.06757 -129.06757 1.0375651e-08 1.3031827e-08 7.4048758e-09 1.069025e-08 -129.06757 0 675255 -129.06757 -129.06757 -2.4310911e-09 -1.1364156e-09 -4.7755051e-09 -1.3813528e-09 -129.06757 0 Loop time of 2.57992 on 1 procs for 1240 steps with 116 atoms 74.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.06422375 -129.067572297 -129.067572297 Force two-norm initial, final = 0.861851 1.52899e-11 Force max component initial, final = 0.790956 1.33537e-11 Final line search alpha, max atom move = 1 1.33537e-11 Iterations, force evaluations = 1240 2480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.965 | 1.965 | 1.965 | 0.0 | 76.17 Neigh | 0.25736 | 0.25736 | 0.25736 | 0.0 | 9.98 Comm | 0.074208 | 0.074208 | 0.074208 | 0.0 | 2.88 Output | 0.00030065 | 0.00030065 | 0.00030065 | 0.0 | 0.01 Modify | 0.0014806 | 0.0014806 | 0.0014806 | 0.0 | 0.06 Other | | 0.2815 | | | 10.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48456 ave 48456 max 48456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48456 Ave neighs/atom = 417.724 Neighbor list builds = 166 Dangerous builds = 111 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 675255 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 675255 -129.00567 -129.00567 109.19437 -66.894325 75.854749 318.6227 -129.00567 0 675300 -129.00969 -129.00969 -1.4479265 -0.033157049 -5.1766327 0.86601036 -129.00969 0 675400 -129.00989 -129.00989 -4.5592512 -2.0580427 -8.2028084 -3.4169026 -129.00989 0 675500 -129.0099 -129.0099 0.46504959 0.73988787 0.4302206 0.22504031 -129.0099 0 675600 -129.0099 -129.0099 0.12074954 0.13809831 0.091963774 0.13218654 -129.0099 0 675700 -129.0099 -129.0099 3.8386559e-06 0.00027005678 -0.00022599505 -3.2545758e-05 -129.0099 0 675800 -129.0099 -129.0099 5.6267539e-08 -1.0009344e-07 5.9316491e-07 -3.2426886e-07 -129.0099 0 675806 -129.0099 -129.0099 2.9037359e-06 3.3796195e-06 2.5464042e-06 2.7851841e-06 -129.0099 0 Loop time of 1.66673 on 1 procs for 551 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.005666483 -129.009897069 -129.009897069 Force two-norm initial, final = 0.95496 1.9718e-08 Force max component initial, final = 0.891066 9.45593e-09 Final line search alpha, max atom move = 1 9.45593e-09 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1406 | 1.1406 | 1.1406 | 0.0 | 68.43 Neigh | 0.25212 | 0.25212 | 0.25212 | 0.0 | 15.13 Comm | 0.044321 | 0.044321 | 0.044321 | 0.0 | 2.66 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.01 Modify | 0.00063562 | 0.00063562 | 0.00063562 | 0.0 | 0.04 Other | | 0.2289 | | | 13.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48432 ave 48432 max 48432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48432 Ave neighs/atom = 417.517 Neighbor list builds = 96 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 675806 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 675806 -128.94935 -128.94935 110.30225 -55.978947 67.496901 319.3888 -128.94935 0 675900 -128.95345 -128.95345 2.0389375 -2.7933999 -4.196575 13.106788 -128.95345 0 676000 -128.95348 -128.95348 -0.24572444 0.086548882 -0.27977362 -0.54394858 -128.95348 0 676100 -128.95348 -128.95348 0.14137701 0.24944655 0.010227613 0.16445686 -128.95348 0 676200 -128.95348 -128.95348 0.10194868 0.1687352 0.038318141 0.0987927 -128.95348 0 676300 -128.95348 -128.95348 0.0027158571 0.002612249 0.0045417566 0.00099356571 -128.95348 0 676350 -128.95348 -128.95348 0.0068348202 0.014716681 0.0075628322 -0.0017750524 -128.95348 0 Loop time of 1.07013 on 1 procs for 544 steps with 116 atoms 83.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.949350737 -128.953482556 -128.953482556 Force two-norm initial, final = 0.946149 4.66526e-05 Force max component initial, final = 0.893489 4.11879e-05 Final line search alpha, max atom move = 1 4.11879e-05 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75929 | 0.75929 | 0.75929 | 0.0 | 70.95 Neigh | 0.14683 | 0.14683 | 0.14683 | 0.0 | 13.72 Comm | 0.035708 | 0.035708 | 0.035708 | 0.0 | 3.34 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.01 Modify | 0.00064373 | 0.00064373 | 0.00064373 | 0.0 | 0.06 Other | | 0.1275 | | | 11.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48384 ave 48384 max 48384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48384 Ave neighs/atom = 417.103 Neighbor list builds = 115 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 676350 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 676350 -128.89975 -128.89975 96.190466 -48.482846 56.281458 280.77279 -128.89975 0 676400 -128.90285 -128.90285 -2.0582705 0.97460054 4.0228725 -11.172284 -128.90285 0 676500 -128.90303 -128.90303 0.38561436 1.6571773 0.35358991 -0.85392417 -128.90303 0 676600 -128.90305 -128.90305 0.21702273 0.27342543 0.093947556 0.28369522 -128.90305 0 676700 -128.90305 -128.90305 -0.20706032 -0.18446033 -0.19537594 -0.24134469 -128.90305 0 676800 -128.90305 -128.90305 0.10532868 0.27149261 0.11454282 -0.070049397 -128.90305 0 676900 -128.90305 -128.90305 0.04564519 0.18752483 -0.16160256 0.1110133 -128.90305 0 677000 -128.90305 -128.90305 0.0018091418 0.045169291 -0.021092398 -0.018649468 -128.90305 0 677100 -128.90305 -128.90305 0.0011515178 0.0010631995 0.001166088 0.001225266 -128.90305 0 677158 -128.90305 -128.90305 7.3468253e-07 7.2425364e-07 7.1164113e-07 7.6815281e-07 -128.90305 0 Loop time of 1.97608 on 1 procs for 808 steps with 116 atoms 66.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.899754123 -128.903045628 -128.903045628 Force two-norm initial, final = 0.830482 4.7256e-09 Force max component initial, final = 0.785718 2.14953e-09 Final line search alpha, max atom move = 1 2.14953e-09 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.415 | 1.415 | 1.415 | 0.0 | 71.60 Neigh | 0.2881 | 0.2881 | 0.2881 | 0.0 | 14.58 Comm | 0.084048 | 0.084048 | 0.084048 | 0.0 | 4.25 Output | 0.00020313 | 0.00020313 | 0.00020313 | 0.0 | 0.01 Modify | 0.00098515 | 0.00098515 | 0.00098515 | 0.0 | 0.05 Other | | 0.1878 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48392 ave 48392 max 48392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48392 Ave neighs/atom = 417.172 Neighbor list builds = 147 Dangerous builds = 98 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 677158 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 677158 -128.85896 -128.85896 78.799128 -38.622315 43.304959 231.71474 -128.85896 0 677200 -128.86106 -128.86106 4.6006413 -2.2431154 10.415583 5.6294563 -128.86106 0 677300 -128.86121 -128.86121 3.4941966 8.4195792 -1.5700213 3.633032 -128.86121 0 677400 -128.86122 -128.86122 -0.03910023 -0.070635229 -0.039864007 -0.0068014558 -128.86122 0 677500 -128.86122 -128.86122 -0.0035893094 -0.00070180694 0.003908802 -0.013974923 -128.86122 0 677600 -128.86122 -128.86122 -4.0159851e-06 -4.8421292e-05 4.7013003e-05 -1.0639666e-05 -128.86122 0 677679 -128.86122 -128.86122 1.0044943e-05 1.4419121e-05 4.7242723e-06 1.0991435e-05 -128.86122 0 Loop time of 1.20542 on 1 procs for 521 steps with 116 atoms 70.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.858958563 -128.861221338 -128.861221338 Force two-norm initial, final = 0.683304 5.477e-08 Force max component initial, final = 0.648625 4.03748e-08 Final line search alpha, max atom move = 1 4.03748e-08 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91068 | 0.91068 | 0.91068 | 0.0 | 75.55 Neigh | 0.13394 | 0.13394 | 0.13394 | 0.0 | 11.11 Comm | 0.033783 | 0.033783 | 0.033783 | 0.0 | 2.80 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.01 Modify | 0.00063968 | 0.00063968 | 0.00063968 | 0.0 | 0.05 Other | | 0.1262 | | | 10.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48416 ave 48416 max 48416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48416 Ave neighs/atom = 417.379 Neighbor list builds = 108 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 677679 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 677679 -128.82805 -128.82805 61.273402 -28.576672 33.068775 179.3281 -128.82805 0 677700 -128.82924 -128.82924 -0.71350561 -15.260979 17.767254 -4.6467918 -128.82924 0 677800 -128.82937 -128.82937 -5.797776 -5.8847685 -0.88836776 -10.620192 -128.82937 0 677900 -128.82938 -128.82938 0.46121984 -0.65658981 1.5134721 0.52677723 -128.82938 0 678000 -128.82938 -128.82938 0.10186214 0.031800019 0.055304864 0.21848154 -128.82938 0 678100 -128.82938 -128.82938 -0.003074405 0.0069236054 -0.0016523097 -0.014494511 -128.82938 0 678200 -128.82938 -128.82938 -0.0010235845 -0.00065512983 -0.000959032 -0.0014565918 -128.82938 0 678300 -128.82938 -128.82938 0.00020016371 0.00014047852 0.00021443747 0.00024557513 -128.82938 0 678400 -128.82938 -128.82938 -6.0363499e-07 2.8962543e-06 -2.7791618e-06 -1.9279974e-06 -128.82938 0 678453 -128.82938 -128.82938 -1.536284e-07 -2.5852129e-07 -2.4472034e-09 -1.9991671e-07 -128.82938 0 Loop time of 1.37923 on 1 procs for 774 steps with 116 atoms 82.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.828049241 -128.829383998 -128.829383998 Force two-norm initial, final = 0.527719 1.95132e-09 Force max component initial, final = 0.502108 7.24011e-10 Final line search alpha, max atom move = 1 7.24011e-10 Iterations, force evaluations = 774 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0727 | 1.0727 | 1.0727 | 0.0 | 77.78 Neigh | 0.10611 | 0.10611 | 0.10611 | 0.0 | 7.69 Comm | 0.058977 | 0.058977 | 0.058977 | 0.0 | 4.28 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.01 Modify | 0.00089312 | 0.00089312 | 0.00089312 | 0.0 | 0.06 Other | | 0.1403 | | | 10.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48384 ave 48384 max 48384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48384 Ave neighs/atom = 417.103 Neighbor list builds = 85 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 678453 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 678453 -128.80751 -128.80751 40.374934 -20.78561 21.943713 119.9667 -128.80751 0 678500 -128.80807 -128.80807 7.1285589 -0.20688638 14.342161 7.2504024 -128.80807 0 678600 -128.80811 -128.80811 0.27828532 0.063567129 0.34467413 0.42661471 -128.80811 0 678700 -128.80811 -128.80811 0.057232524 -0.032062743 0.36046563 -0.15670532 -128.80811 0 678800 -128.80811 -128.80811 0.087697788 0.094117108 -0.23108943 0.40006568 -128.80811 0 678900 -128.80811 -128.80811 0.0014662276 -0.074986154 0.061264028 0.018120808 -128.80811 0 679000 -128.80811 -128.80811 -0.00042382145 -0.0072258073 0.0048581292 0.0010962137 -128.80811 0 679100 -128.80811 -128.80811 0.0068761921 0.001657121 0.020628743 -0.0016572879 -128.80811 0 679200 -128.80811 -128.80811 -0.008584401 -0.003200318 -0.012205548 -0.010347337 -128.80811 0 679300 -128.80811 -128.80811 -0.00045525611 -0.0002967126 -0.00062502138 -0.00044403434 -128.80811 0 679400 -128.80811 -128.80811 -1.3728978e-05 -6.8985459e-06 -1.0954917e-05 -2.3333472e-05 -128.80811 0 679500 -128.80811 -128.80811 5.8719821e-09 3.3700503e-08 1.2063172e-06 -1.2224017e-06 -128.80811 0 679600 -128.80811 -128.80811 1.8209218e-09 1.0803241e-09 3.5263888e-09 8.5605247e-10 -128.80811 0 679641 -128.80811 -128.80811 1.8932088e-09 7.203046e-10 3.8514621e-09 1.1078597e-09 -128.80811 0 Loop time of 3.24848 on 1 procs for 1188 steps with 116 atoms 54.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.807508614 -128.808108822 -128.808108822 Force two-norm initial, final = 0.35361 1.29331e-11 Force max component initial, final = 0.335965 1.07872e-11 Final line search alpha, max atom move = 1 1.07872e-11 Iterations, force evaluations = 1188 2376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7468 | 2.7468 | 2.7468 | 0.0 | 84.56 Neigh | 0.086333 | 0.086333 | 0.086333 | 0.0 | 2.66 Comm | 0.078314 | 0.078314 | 0.078314 | 0.0 | 2.41 Output | 0.00033498 | 0.00033498 | 0.00033498 | 0.0 | 0.01 Modify | 0.0014682 | 0.0014682 | 0.0014682 | 0.0 | 0.05 Other | | 0.3353 | | | 10.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48416 ave 48416 max 48416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48416 Ave neighs/atom = 417.379 Neighbor list builds = 44 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 679641 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 679641 -128.79751 -128.79751 20.347157 -8.7541406 10.410916 59.384696 -128.79751 0 679700 -128.79765 -128.79765 -0.55884111 -0.78032696 -0.098044707 -0.79815167 -128.79765 0 679800 -128.79765 -128.79765 0.040536172 0.080194587 0.012895228 0.028518702 -128.79765 0 679900 -128.79765 -128.79765 0.00089386258 0.0047095021 -0.0057130298 0.0036851154 -128.79765 0 680000 -128.79765 -128.79765 -0.0020674199 -0.0034124403 -0.0025942091 -0.00019561037 -128.79765 0 680100 -128.79765 -128.79765 -9.4143974e-07 1.1680958e-06 3.1196529e-07 -4.3043803e-06 -128.79765 0 680200 -128.79765 -128.79765 6.8529329e-11 -1.4411049e-10 -8.244015e-10 1.1741e-09 -128.79765 0 680247 -128.79765 -128.79765 2.3456705e-10 4.2021215e-10 1.9568842e-10 8.7800574e-11 -128.79765 0 Loop time of 1.87368 on 1 procs for 606 steps with 116 atoms 52.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.79750539 -128.797653704 -128.797653704 Force two-norm initial, final = 0.174138 2.04263e-12 Force max component initial, final = 0.166328 1.17704e-12 Final line search alpha, max atom move = 1 1.17704e-12 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5069 | 1.5069 | 1.5069 | 0.0 | 80.42 Neigh | 0.050071 | 0.050071 | 0.050071 | 0.0 | 2.67 Comm | 0.061893 | 0.061893 | 0.061893 | 0.0 | 3.30 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.01 Modify | 0.00081992 | 0.00081992 | 0.00081992 | 0.0 | 0.04 Other | | 0.2538 | | | 13.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48424 ave 48424 max 48424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48424 Ave neighs/atom = 417.448 Neighbor list builds = 48 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 680247 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 680247 -128.79801 -128.79801 -0.50054495 0.2202077 -0.23115162 -1.4906909 -128.79801 0 680300 -128.79801 -128.79801 -0.044800137 -0.029329364 -0.063086299 -0.041984749 -128.79801 0 680400 -128.79801 -128.79801 0.0013052045 0.0026246456 0.00084373033 0.00044723752 -128.79801 0 680500 -128.79801 -128.79801 -2.8961325e-05 6.1457467e-06 -0.00013881711 4.5787391e-05 -128.79801 0 680600 -128.79801 -128.79801 7.2991101e-08 3.6183147e-09 1.4216599e-06 -1.2063049e-06 -128.79801 0 680700 -128.79801 -128.79801 4.7151223e-09 5.9452175e-09 2.4185935e-09 5.7815558e-09 -128.79801 0 680722 -128.79801 -128.79801 -6.9982159e-10 -1.8169967e-09 7.7612801e-10 -1.0585961e-09 -128.79801 0 Loop time of 1.40651 on 1 procs for 475 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.798005076 -128.798005156 -128.798005156 Force two-norm initial, final = 0.00433672 6.61703e-12 Force max component initial, final = 0.00417549 5.08948e-12 Final line search alpha, max atom move = 1 5.08948e-12 Iterations, force evaluations = 475 950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1587 | 1.1587 | 1.1587 | 0.0 | 82.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054364 | 0.054364 | 0.054364 | 0.0 | 3.87 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.01 Modify | 0.00071263 | 0.00071263 | 0.00071263 | 0.0 | 0.05 Other | | 0.1926 | | | 13.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48429 ave 48429 max 48429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48429 Ave neighs/atom = 417.491 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 680722 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 680722 -128.80904 -128.80904 -21.229299 9.2159731 -10.917472 -61.986399 -128.80904 0 680800 -128.8092 -128.8092 -0.38113382 -0.46973362 -0.72031134 0.046643502 -128.8092 0 680900 -128.80921 -128.80921 -0.22256052 -0.017491652 -0.37662527 -0.27356465 -128.80921 0 681000 -128.80921 -128.80921 -0.20814565 0.065511847 -0.30425945 -0.38568934 -128.80921 0 681100 -128.80921 -128.80921 -0.0014061832 -0.0043040192 -0.004203759 0.0042892286 -128.80921 0 681200 -128.80921 -128.80921 -0.0012045978 -0.0011352881 -0.0010431538 -0.0014353516 -128.80921 0 681205 -128.80921 -128.80921 0.00019245702 0.00016224492 0.0004746833 -5.955717e-05 -128.80921 0 Loop time of 1.03701 on 1 procs for 483 steps with 116 atoms 66.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.809044825 -128.809206174 -128.809206174 Force two-norm initial, final = 0.181649 2.3376e-06 Force max component initial, final = 0.173626 1.32952e-06 Final line search alpha, max atom move = 1 1.32952e-06 Iterations, force evaluations = 483 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78353 | 0.78353 | 0.78353 | 0.0 | 75.56 Neigh | 0.12138 | 0.12138 | 0.12138 | 0.0 | 11.70 Comm | 0.027038 | 0.027038 | 0.027038 | 0.0 | 2.61 Output | 0.00016069 | 0.00016069 | 0.00016069 | 0.0 | 0.02 Modify | 0.0005815 | 0.0005815 | 0.0005815 | 0.0 | 0.06 Other | | 0.1043 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48429 ave 48429 max 48429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48429 Ave neighs/atom = 417.491 Neighbor list builds = 54 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 681205 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 681205 -128.83057 -128.83057 -37.462089 21.614908 -19.171579 -114.8296 -128.83057 0 681300 -128.83117 -128.83117 2.1902005 -2.8798492 1.5729932 7.8774575 -128.83117 0 681400 -128.83117 -128.83117 -0.06925539 -0.046748245 -0.021096203 -0.13992172 -128.83117 0 681500 -128.83117 -128.83117 -0.034737732 -0.013040721 -0.11191697 0.020744495 -128.83117 0 681600 -128.83117 -128.83117 -0.026245998 -0.029001364 -0.017501285 -0.032235346 -128.83117 0 681700 -128.83117 -128.83117 0.00089528732 0.00067839252 0.0028851215 -0.00087765203 -128.83117 0 681800 -128.83117 -128.83117 1.7367956e-05 -0.00046088458 0.00016981379 0.00034317465 -128.83117 0 681900 -128.83117 -128.83117 5.0152882e-05 5.826141e-05 -1.2414738e-05 0.00010461197 -128.83117 0 681942 -128.83117 -128.83117 4.808076e-05 5.0275011e-05 4.3297914e-05 5.0669355e-05 -128.83117 0 Loop time of 1.11308 on 1 procs for 737 steps with 116 atoms 94.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.830573974 -128.831174978 -128.831174978 Force two-norm initial, final = 0.338597 2.35815e-07 Force max component initial, final = 0.321619 1.41918e-07 Final line search alpha, max atom move = 1 1.41918e-07 Iterations, force evaluations = 737 1474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85542 | 0.85542 | 0.85542 | 0.0 | 76.85 Neigh | 0.094537 | 0.094537 | 0.094537 | 0.0 | 8.49 Comm | 0.055229 | 0.055229 | 0.055229 | 0.0 | 4.96 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.01 Modify | 0.00091171 | 0.00091171 | 0.00091171 | 0.0 | 0.08 Other | | 0.1068 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48461 ave 48461 max 48461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48461 Ave neighs/atom = 417.767 Neighbor list builds = 68 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 681942 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 681942 -128.86243 -128.86243 -55.198761 26.868282 -27.858838 -164.60573 -128.86243 0 682000 -128.86364 -128.86364 2.31285 8.6187035 2.9839048 -4.6640582 -128.86364 0 682100 -128.86371 -128.86371 0.059045913 0.25273988 -0.22294107 0.14733893 -128.86371 0 682200 -128.86371 -128.86371 0.04093429 0.15535039 -0.29698678 0.26443926 -128.86371 0 682300 -128.86371 -128.86371 7.810412e-05 0.00028892059 0.0048595158 -0.0049141241 -128.86371 0 682364 -128.86371 -128.86371 7.5008923e-06 6.194793e-05 2.6140551e-05 -6.5585805e-05 -128.86371 0 Loop time of 0.821321 on 1 procs for 422 steps with 116 atoms 83.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.862427518 -128.863711215 -128.863711215 Force two-norm initial, final = 0.483908 9.87571e-07 Force max component initial, final = 0.460973 2.28045e-07 Final line search alpha, max atom move = 1 2.28045e-07 Iterations, force evaluations = 422 844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60746 | 0.60746 | 0.60746 | 0.0 | 73.96 Neigh | 0.098726 | 0.098726 | 0.098726 | 0.0 | 12.02 Comm | 0.037838 | 0.037838 | 0.037838 | 0.0 | 4.61 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.02 Modify | 0.00056481 | 0.00056481 | 0.00056481 | 0.0 | 0.07 Other | | 0.07659 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48501 ave 48501 max 48501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48501 Ave neighs/atom = 418.112 Neighbor list builds = 108 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 682364 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 682364 -128.90396 -128.90396 -73.300147 35.579142 -40.206391 -215.27319 -128.90396 0 682400 -128.90596 -128.90596 -1.4587441 -2.3420286 1.6702158 -3.7044195 -128.90596 0 682500 -128.90613 -128.90613 0.22220601 0.12952369 0.99427238 -0.45717804 -128.90613 0 682600 -128.90613 -128.90613 -0.1182819 0.08744406 -0.12081741 -0.32147233 -128.90613 0 682700 -128.90613 -128.90613 -0.20533654 -0.085292049 -0.34562982 -0.18508777 -128.90613 0 682800 -128.90613 -128.90613 0.024304419 -0.00048433335 0.076848447 -0.0034508562 -128.90613 0 682900 -128.90613 -128.90613 0.093597773 0.041678675 0.18243267 0.056681977 -128.90613 0 683000 -128.90613 -128.90613 0.017294991 0.014634178 0.016606028 0.020644766 -128.90613 0 683100 -128.90613 -128.90613 0.021564748 0.02634176 0.017351738 0.021000745 -128.90613 0 683151 -128.90613 -128.90613 0.0012412748 -0.0022396998 0.00081484066 0.0051486836 -128.90613 0 Loop time of 1.79511 on 1 procs for 787 steps with 116 atoms 66.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.903961178 -128.906133358 -128.906133358 Force two-norm initial, final = 0.634297 1.66827e-05 Force max component initial, final = 0.602749 1.44163e-05 Final line search alpha, max atom move = 1 1.44163e-05 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3753 | 1.3753 | 1.3753 | 0.0 | 76.61 Neigh | 0.12249 | 0.12249 | 0.12249 | 0.0 | 6.82 Comm | 0.10521 | 0.10521 | 0.10521 | 0.0 | 5.86 Output | 0.00027227 | 0.00027227 | 0.00027227 | 0.0 | 0.02 Modify | 0.0011022 | 0.0011022 | 0.0011022 | 0.0 | 0.06 Other | | 0.1907 | | | 10.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48493 ave 48493 max 48493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48493 Ave neighs/atom = 418.043 Neighbor list builds = 112 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 683151 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 683151 -128.95398 -128.95398 -87.701554 42.46245 -50.137028 -255.43008 -128.95398 0 683200 -128.95689 -128.95689 0.8386444 -0.08233425 -0.19494714 2.7932146 -128.95689 0 683300 -128.95705 -128.95705 -8.837065 -10.050793 -11.66764 -4.7927623 -128.95705 0 683400 -128.95706 -128.95706 -0.78430883 -0.29933604 -0.52948056 -1.5241099 -128.95706 0 683500 -128.95706 -128.95706 0.24355249 -0.10287915 -0.079229551 0.91276617 -128.95706 0 683600 -128.95706 -128.95706 0.004913213 0.0049674729 0.0065444591 0.0032277069 -128.95706 0 683700 -128.95706 -128.95706 -0.0031828413 -0.006132634 -0.0036068368 0.00019094703 -128.95706 0 683800 -128.95706 -128.95706 -1.0513097e-06 9.2770644e-06 -2.5734474e-06 -9.857546e-06 -128.95706 0 683900 -128.95706 -128.95706 3.211274e-07 5.2949051e-07 6.2554916e-07 -1.9165747e-07 -128.95706 0 683974 -128.95706 -128.95706 3.0925407e-09 2.5095164e-09 4.4168941e-09 2.3512115e-09 -128.95706 0 Loop time of 2.39856 on 1 procs for 823 steps with 116 atoms 53.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.953975289 -128.957062752 -128.957062752 Force two-norm initial, final = 0.753776 1.63456e-11 Force max component initial, final = 0.715005 1.23608e-11 Final line search alpha, max atom move = 1 1.23608e-11 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8516 | 1.8516 | 1.8516 | 0.0 | 77.20 Neigh | 0.26728 | 0.26728 | 0.26728 | 0.0 | 11.14 Comm | 0.08382 | 0.08382 | 0.08382 | 0.0 | 3.49 Output | 0.00023746 | 0.00023746 | 0.00023746 | 0.0 | 0.01 Modify | 0.0012085 | 0.0012085 | 0.0012085 | 0.0 | 0.05 Other | | 0.1944 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48485 ave 48485 max 48485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48485 Ave neighs/atom = 417.974 Neighbor list builds = 128 Dangerous builds = 86 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 683974 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 683974 -129.01006 -129.01006 -99.100856 49.017924 -60.781889 -285.5386 -129.01006 0 684000 -129.01346 -129.01346 -1.7593929 -32.919081 15.337914 12.302989 -129.01346 0 684100 -129.01384 -129.01384 -0.93184628 -1.2191487 -0.50151284 -1.0748773 -129.01384 0 684200 -129.01388 -129.01388 1.3826517 3.9492392 -0.25936125 0.45807715 -129.01388 0 684300 -129.01388 -129.01388 0.015531005 -0.085912215 0.001171948 0.13133328 -129.01388 0 684400 -129.01388 -129.01388 0.019914315 0.055301257 0.038308693 -0.033867004 -129.01388 0 684500 -129.01388 -129.01388 0.0039818676 0.0018560036 0.0064199692 0.0036696302 -129.01388 0 684600 -129.01388 -129.01388 -3.1976086e-05 -3.0501423e-05 3.4370514e-05 -9.9797349e-05 -129.01388 0 684700 -129.01388 -129.01388 1.4669828e-06 -1.5771913e-05 1.6333019e-05 3.8398416e-06 -129.01388 0 Loop time of 2.08707 on 1 procs for 726 steps with 116 atoms 59.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.010055196 -129.013877821 -129.013877821 Force two-norm initial, final = 0.845244 6.92933e-08 Force max component initial, final = 0.799047 4.56941e-08 Final line search alpha, max atom move = 1 4.56941e-08 Iterations, force evaluations = 726 1452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3706 | 1.3706 | 1.3706 | 0.0 | 65.67 Neigh | 0.36841 | 0.36841 | 0.36841 | 0.0 | 17.65 Comm | 0.1445 | 0.1445 | 0.1445 | 0.0 | 6.92 Output | 0.00019073 | 0.00019073 | 0.00019073 | 0.0 | 0.01 Modify | 0.0012081 | 0.0012081 | 0.0012081 | 0.0 | 0.06 Other | | 0.2021 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48517 ave 48517 max 48517 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48517 Ave neighs/atom = 418.25 Neighbor list builds = 202 Dangerous builds = 153 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 684700 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 684700 -129.06778 -129.06778 -95.828099 58.559437 -65.899832 -280.1439 -129.06778 0 684800 -129.07161 -129.07161 -0.36088405 3.8279037 -2.6505236 -2.2600322 -129.07161 0 684900 -129.07163 -129.07163 -0.060602111 -0.16992066 -0.12952323 0.11763756 -129.07163 0 685000 -129.07163 -129.07163 -0.13777919 -0.39515626 -0.1420104 0.12382909 -129.07163 0 685100 -129.07163 -129.07163 0.240342 0.63455182 -0.088781585 0.17525578 -129.07163 0 685200 -129.07163 -129.07163 -0.095456295 -0.019157684 -0.055963121 -0.21124808 -129.07163 0 685300 -129.07163 -129.07163 -0.024802098 -0.051683475 0.025173407 -0.047896226 -129.07163 0 685400 -129.07163 -129.07163 0.077129457 0.017638151 0.061081876 0.15266834 -129.07163 0 685500 -129.07163 -129.07163 -0.0011781959 -0.001558934 -0.00091790624 -0.0010577476 -129.07163 0 685600 -129.07163 -129.07163 -0.00016074556 -0.00011065504 -0.00021191114 -0.00015967048 -129.07163 0 685700 -129.07163 -129.07163 -1.6390955e-05 7.5205215e-06 -2.8210941e-05 -2.8482445e-05 -129.07163 0 685788 -129.07163 -129.07163 -1.8747718e-09 -4.0056375e-07 3.8075975e-07 1.4179686e-08 -129.07163 0 Loop time of 3.01571 on 1 procs for 1088 steps with 116 atoms 58.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.067776631 -129.071631444 -129.071631444 Force two-norm initial, final = 0.838921 2.10836e-09 Force max component initial, final = 0.783691 1.12004e-09 Final line search alpha, max atom move = 1 1.12004e-09 Iterations, force evaluations = 1088 2176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3849 | 2.3849 | 2.3849 | 0.0 | 79.08 Neigh | 0.23908 | 0.23908 | 0.23908 | 0.0 | 7.93 Comm | 0.10551 | 0.10551 | 0.10551 | 0.0 | 3.50 Output | 0.00051117 | 0.00051117 | 0.00051117 | 0.0 | 0.02 Modify | 0.0019619 | 0.0019619 | 0.0019619 | 0.0 | 0.07 Other | | 0.2838 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48533 ave 48533 max 48533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48533 Ave neighs/atom = 418.388 Neighbor list builds = 128 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 685788 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 685788 -129.11938 -129.11938 -85.619479 63.042885 -70.66608 -249.23524 -129.11938 0 685800 -129.1218 -129.1218 -40.828472 -77.474093 -64.809072 19.797749 -129.1218 0 685900 -129.12238 -129.12238 1.9068883 2.3170676 0.67963815 2.723959 -129.12238 0 686000 -129.1224 -129.1224 0.38528086 1.4648783 0.096723071 -0.40575878 -129.1224 0 686100 -129.1224 -129.1224 0.060370245 -0.32988137 0.050985318 0.46000679 -129.1224 0 686200 -129.1224 -129.1224 -0.0037643371 0.31642927 -0.0032488584 -0.32447342 -129.1224 0 686300 -129.1224 -129.1224 -0.0089053677 -0.0091783871 -0.0024611148 -0.015076601 -129.1224 0 686400 -129.1224 -129.1224 -0.0044198331 -0.0042511538 -0.0078005772 -0.0012077683 -129.1224 0 686470 -129.1224 -129.1224 0.00014167326 0.00037861672 -0.0025670964 0.0026134995 -129.1224 0 Loop time of 1.92329 on 1 procs for 682 steps with 116 atoms 62.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.119382389 -129.122403128 -129.122403128 Force two-norm initial, final = 0.760627 1.33655e-05 Force max component initial, final = 0.697007 7.30937e-06 Final line search alpha, max atom move = 1 7.30937e-06 Iterations, force evaluations = 682 1364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3426 | 1.3426 | 1.3426 | 0.0 | 69.81 Neigh | 0.29688 | 0.29688 | 0.29688 | 0.0 | 15.44 Comm | 0.07059 | 0.07059 | 0.07059 | 0.0 | 3.67 Output | 0.00028515 | 0.00028515 | 0.00028515 | 0.0 | 0.01 Modify | 0.0011947 | 0.0011947 | 0.0011947 | 0.0 | 0.06 Other | | 0.2117 | | | 11.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48573 ave 48573 max 48573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48573 Ave neighs/atom = 418.733 Neighbor list builds = 124 Dangerous builds = 91 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 686470 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 686470 -129.15418 -129.15418 -55.364175 66.708052 -69.886765 -162.91381 -129.15418 0 686500 -129.15538 -129.15538 2.7967119 13.155031 -9.781586 5.0166909 -129.15538 0 686600 -129.1555 -129.1555 -0.6245232 0.067334556 0.017868308 -1.9587725 -129.1555 0 686700 -129.15551 -129.15551 -0.051250526 0.080866298 -0.061807975 -0.1728099 -129.15551 0 686800 -129.15551 -129.15551 -0.040109609 -0.011267785 -0.11167077 0.0026097326 -129.15551 0 686900 -129.15551 -129.15551 0.012194107 0.021986193 0.026986876 -0.012390748 -129.15551 0 687000 -129.15551 -129.15551 0.0016310988 0.0054503516 -0.0014133546 0.00085629932 -129.15551 0 687100 -129.15551 -129.15551 0.00086131201 -0.00043481351 0.0016286967 0.0013900528 -129.15551 0 687196 -129.15551 -129.15551 -0.00027315752 -0.00027960849 -0.00026957802 -0.00027028605 -129.15551 0 Loop time of 2.14461 on 1 procs for 726 steps with 116 atoms 58.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.154178365 -129.155508004 -129.155508004 Force two-norm initial, final = 0.538996 1.34169e-06 Force max component initial, final = 0.455479 7.81456e-07 Final line search alpha, max atom move = 1 7.81456e-07 Iterations, force evaluations = 726 1452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6863 | 1.6863 | 1.6863 | 0.0 | 78.63 Neigh | 0.18335 | 0.18335 | 0.18335 | 0.0 | 8.55 Comm | 0.08727 | 0.08727 | 0.08727 | 0.0 | 4.07 Output | 0.00029325 | 0.00029325 | 0.00029325 | 0.0 | 0.01 Modify | 0.0012677 | 0.0012677 | 0.0012677 | 0.0 | 0.06 Other | | 0.1861 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48589 ave 48589 max 48589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48589 Ave neighs/atom = 418.871 Neighbor list builds = 120 Dangerous builds = 81 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 687196 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 687196 -129.16006 -129.16006 -6.8217624 67.448101 -61.746208 -26.16718 -129.16006 0 687200 -129.16008 -129.16008 12.44645 10.058553 10.679274 16.601522 -129.16008 0 687300 -129.16011 -129.16011 0.15387252 -0.67001662 0.7551871 0.37644709 -129.16011 0 687400 -129.16012 -129.16012 -0.02391698 -0.061282883 -0.024305207 0.013837151 -129.16012 0 687500 -129.16012 -129.16012 0.036235109 0.054737449 0.019521723 0.034446155 -129.16012 0 687600 -129.16012 -129.16012 -0.017579917 -0.021669462 -0.011234763 -0.019835525 -129.16012 0 687700 -129.16012 -129.16012 -3.1341652e-05 0.002086529 -0.0032147828 0.0010342288 -129.16012 0 687800 -129.16012 -129.16012 1.4495286e-06 -3.5922447e-06 9.9236225e-06 -1.9827922e-06 -129.16012 0 687900 -129.16012 -129.16012 -1.3822801e-07 -4.0675099e-07 2.9148284e-06 -2.9227615e-06 -129.16012 0 688000 -129.16012 -129.16012 4.7640906e-09 5.2558222e-09 3.3657851e-09 5.6706644e-09 -129.16012 0 688100 -129.16012 -129.16012 -5.0407819e-10 -1.5082571e-09 -2.5504341e-10 2.5106594e-10 -129.16012 0 688145 -129.16012 -129.16012 6.1840341e-10 -2.2613702e-10 3.907219e-10 1.6906254e-09 -129.16012 0 Loop time of 1.91678 on 1 procs for 949 steps with 116 atoms 70.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.160056144 -129.160115046 -129.160115046 Force two-norm initial, final = 0.266374 5.41873e-12 Force max component initial, final = 0.188541 4.72598e-12 Final line search alpha, max atom move = 1 4.72598e-12 Iterations, force evaluations = 949 1898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5983 | 1.5983 | 1.5983 | 0.0 | 83.38 Neigh | 0.018472 | 0.018472 | 0.018472 | 0.0 | 0.96 Comm | 0.066831 | 0.066831 | 0.066831 | 0.0 | 3.49 Output | 0.016542 | 0.016542 | 0.016542 | 0.0 | 0.86 Modify | 0.0014286 | 0.0014286 | 0.0014286 | 0.0 | 0.07 Other | | 0.2152 | | | 11.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48605 ave 48605 max 48605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48605 Ave neighs/atom = 419.009 Neighbor list builds = 20 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 688145 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 688145 -129.12958 -129.12958 54.48291 61.115423 -46.989047 149.32236 -129.12958 0 688200 -129.13054 -129.13054 -12.273083 -10.327125 -15.483085 -11.009039 -129.13054 0 688300 -129.13059 -129.13059 -0.37438113 -2.7232419 0.08794231 1.5121562 -129.13059 0 688400 -129.13059 -129.13059 -0.10730186 -0.12054679 0.036399894 -0.23775868 -129.13059 0 688500 -129.13059 -129.13059 0.021004534 0.2545497 -0.12487435 -0.066661744 -129.13059 0 688600 -129.13059 -129.13059 0.0066753727 0.0099883413 0.0041593452 0.0058784315 -129.13059 0 688700 -129.13059 -129.13059 0.00094382898 0.0015192683 0.0023239699 -0.0010117512 -129.13059 0 688795 -129.13059 -129.13059 -5.9712132e-05 -5.546143e-05 -0.00015829164 3.461667e-05 -129.13059 0 Loop time of 1.2518 on 1 procs for 650 steps with 116 atoms 79.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.129581923 -129.130592361 -129.130592361 Force two-norm initial, final = 0.478775 1.77705e-06 Force max component initial, final = 0.4174 4.42582e-07 Final line search alpha, max atom move = 1 4.42582e-07 Iterations, force evaluations = 650 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.004 | 1.004 | 1.004 | 0.0 | 80.20 Neigh | 0.067123 | 0.067123 | 0.067123 | 0.0 | 5.36 Comm | 0.04315 | 0.04315 | 0.04315 | 0.0 | 3.45 Output | 0.00018644 | 0.00018644 | 0.00018644 | 0.0 | 0.01 Modify | 0.0010495 | 0.0010495 | 0.0010495 | 0.0 | 0.08 Other | | 0.1363 | | | 10.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48629 ave 48629 max 48629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48629 Ave neighs/atom = 419.216 Neighbor list builds = 72 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 688795 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 688795 -129.06584 -129.06584 114.74313 48.529021 -29.849288 325.54967 -129.06584 0 688800 -129.06825 -129.06825 -402.8399 -439.65606 -516.59182 -252.27182 -129.06825 0 688900 -129.07026 -129.07026 -6.0890029 27.500643 -44.159924 -1.6077278 -129.07026 0 689000 -129.07031 -129.07031 -0.18892865 -0.22694636 -0.16512881 -0.17471079 -129.07031 0 689100 -129.07031 -129.07031 0.022811246 -0.024951267 0.077857937 0.015527067 -129.07031 0 689200 -129.07031 -129.07031 -0.00030806523 0.010903295 -0.0070491173 -0.0047783737 -129.07031 0 689300 -129.07031 -129.07031 -0.0011093676 -0.0052548593 0.0028918531 -0.00096509652 -129.07031 0 689400 -129.07031 -129.07031 -1.1790576e-05 0.00022495715 -0.00022520568 -3.5123198e-05 -129.07031 0 689500 -129.07031 -129.07031 -1.8491566e-08 1.1973035e-08 1.3218083e-08 -8.0665815e-08 -129.07031 0 Loop time of 1.51389 on 1 procs for 705 steps with 116 atoms 74.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.065839978 -129.070314656 -129.070314656 Force two-norm initial, final = 0.945448 1.03383e-09 Force max component initial, final = 0.910147 2.83092e-10 Final line search alpha, max atom move = 1 2.83092e-10 Iterations, force evaluations = 705 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1879 | 1.1879 | 1.1879 | 0.0 | 78.46 Neigh | 0.083922 | 0.083922 | 0.083922 | 0.0 | 5.54 Comm | 0.049756 | 0.049756 | 0.049756 | 0.0 | 3.29 Output | 0.00046635 | 0.00046635 | 0.00046635 | 0.0 | 0.03 Modify | 0.0011787 | 0.0011787 | 0.0011787 | 0.0 | 0.08 Other | | 0.1907 | | | 12.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48581 ave 48581 max 48581 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48581 Ave neighs/atom = 418.802 Neighbor list builds = 84 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 689500 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 689500 -128.98114 -128.98114 159.36329 29.687249 -12.286931 460.68954 -128.98114 0 689600 -128.98946 -128.98946 1.5789598 1.1570996 0.22937244 3.3504073 -128.98946 0 689700 -128.98957 -128.98957 -0.37846552 -0.69961837 -0.34563134 -0.090146857 -128.98957 0 689800 -128.98957 -128.98957 0.23025758 -1.1737735 1.94083 -0.076283741 -128.98957 0 689900 -128.98957 -128.98957 -0.013916916 0.070908251 -0.090970803 -0.021688195 -128.98957 0 689984 -128.98957 -128.98957 -0.0012944881 -0.00050339338 -0.001880968 -0.0014991028 -128.98957 0 Loop time of 0.84872 on 1 procs for 484 steps with 116 atoms 98.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.98113708 -128.989573458 -128.989573458 Force two-norm initial, final = 1.32142 1.10779e-05 Force max component initial, final = 1.28837 5.26265e-06 Final line search alpha, max atom move = 1 5.26265e-06 Iterations, force evaluations = 484 968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57793 | 0.57793 | 0.57793 | 0.0 | 68.09 Neigh | 0.15645 | 0.15645 | 0.15645 | 0.0 | 18.43 Comm | 0.038431 | 0.038431 | 0.038431 | 0.0 | 4.53 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.02 Modify | 0.00071716 | 0.00071716 | 0.00071716 | 0.0 | 0.08 Other | | 0.07506 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48509 ave 48509 max 48509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48509 Ave neighs/atom = 418.181 Neighbor list builds = 160 Dangerous builds = 108 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 689984 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 689984 -128.88929 -128.88929 177.43603 6.9333842 -0.49266573 525.86739 -128.88929 0 690000 -128.89811 -128.89811 -110.73854 -169.58006 -175.89425 13.258675 -128.89811 0 690100 -128.89992 -128.89992 -2.7440903 -4.090322 -8.509141 4.3671921 -128.89992 0 690200 -128.90002 -128.90002 0.52250028 -0.22660923 0.014792186 1.7793179 -128.90002 0 690300 -128.90003 -128.90003 0.24741994 0.35689985 0.12090705 0.26445292 -128.90003 0 690400 -128.90003 -128.90003 0.00013078813 -0.00026818909 -0.00048921843 0.0011497719 -128.90003 0 690500 -128.90003 -128.90003 0.00040830706 0.00012844901 0.00027374151 0.00082273065 -128.90003 0 690600 -128.90003 -128.90003 2.4307598e-05 2.5478058e-05 3.7916334e-05 9.5284039e-06 -128.90003 0 690700 -128.90003 -128.90003 -1.358382e-08 8.3475793e-07 -8.1327575e-07 -6.2233639e-08 -128.90003 0 690764 -128.90003 -128.90003 -4.4288025e-09 -2.4190197e-08 1.4614042e-08 -3.7102525e-09 -128.90003 0 Loop time of 2.38717 on 1 procs for 780 steps with 116 atoms 53.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.889290349 -128.900026814 -128.900026814 Force two-norm initial, final = 1.50546 1.03426e-10 Force max component initial, final = 1.47131 6.7724e-11 Final line search alpha, max atom move = 1 6.7724e-11 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7795 | 1.7795 | 1.7795 | 0.0 | 74.54 Neigh | 0.26425 | 0.26425 | 0.26425 | 0.0 | 11.07 Comm | 0.09905 | 0.09905 | 0.09905 | 0.0 | 4.15 Output | 0.00031614 | 0.00031614 | 0.00031614 | 0.0 | 0.01 Modify | 0.001183 | 0.001183 | 0.001183 | 0.0 | 0.05 Other | | 0.2429 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48461 ave 48461 max 48461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48461 Ave neighs/atom = 417.767 Neighbor list builds = 173 Dangerous builds = 120 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 690764 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 690764 -128.79981 -128.79981 180.44655 -7.0451955 6.2423829 542.14246 -128.79981 0 690800 -128.81022 -128.81022 -3.5002646 -5.5633079 -3.1625778 -1.7749079 -128.81022 0 690900 -128.81087 -128.81087 1.7117695 1.5582388 1.4743072 2.1027625 -128.81087 0 691000 -128.81088 -128.81088 -0.086674211 -0.50445137 -0.34493402 0.58936275 -128.81088 0 691100 -128.81088 -128.81088 0.44697605 0.87347479 0.63549777 -0.1680444 -128.81088 0 691200 -128.81088 -128.81088 0.021175439 0.024311504 0.012795746 0.026419068 -128.81088 0 691300 -128.81088 -128.81088 0.032601281 0.060040197 -0.0034454978 0.041209143 -128.81088 0 691400 -128.81088 -128.81088 0.008508905 0.001241951 0.012798467 0.011486297 -128.81088 0 691500 -128.81088 -128.81088 0.052577823 0.13894217 0.013528833 0.0052624635 -128.81088 0 691600 -128.81088 -128.81088 0.0028998965 0.00085573082 0.0049196105 0.0029243481 -128.81088 0 691700 -128.81088 -128.81088 4.0797765e-05 -0.0001658869 0.00024939497 3.8885226e-05 -128.81088 0 691800 -128.81088 -128.81088 2.2210699e-06 8.4736805e-07 7.3206565e-06 -1.504815e-06 -128.81088 0 691840 -128.81088 -128.81088 1.5995425e-07 1.5738133e-07 1.6673394e-07 1.557475e-07 -128.81088 0 Loop time of 3.50494 on 1 procs for 1076 steps with 116 atoms 49.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.799811341 -128.8108835 -128.8108835 Force two-norm initial, final = 1.55175 1.30261e-09 Force max component initial, final = 1.51762 4.66964e-10 Final line search alpha, max atom move = 1 4.66964e-10 Iterations, force evaluations = 1076 2152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8596 | 2.8596 | 2.8596 | 0.0 | 81.59 Neigh | 0.2306 | 0.2306 | 0.2306 | 0.0 | 6.58 Comm | 0.12647 | 0.12647 | 0.12647 | 0.0 | 3.61 Output | 0.00066376 | 0.00066376 | 0.00066376 | 0.0 | 0.02 Modify | 0.0018315 | 0.0018315 | 0.0018315 | 0.0 | 0.05 Other | | 0.2858 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48421 ave 48421 max 48421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48421 Ave neighs/atom = 417.422 Neighbor list builds = 142 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 691840 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 691840 -128.71771 -128.71771 170.10075 -18.109732 10.578321 517.83365 -128.71771 0 691900 -128.72738 -128.72738 16.937447 8.2506888 38.874714 3.6869387 -128.72738 0 692000 -128.72767 -128.72767 -0.77170557 -0.77508119 -1.1998997 -0.34013583 -128.72767 0 692100 -128.7277 -128.7277 -0.044342619 -0.03878658 -0.055057257 -0.039184019 -128.7277 0 692200 -128.7277 -128.7277 -0.015801079 -0.085161931 0.030308327 0.0074503679 -128.7277 0 692300 -128.7277 -128.7277 -0.0081110374 -0.00031279618 -0.037651093 0.013630777 -128.7277 0 692382 -128.7277 -128.7277 -0.00016188843 -0.001619698 4.229805e-05 0.0010917347 -128.7277 0 Loop time of 1.64161 on 1 procs for 542 steps with 116 atoms 55.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.717712033 -128.72769752 -128.72769752 Force two-norm initial, final = 1.48296 5.48195e-06 Force max component initial, final = 1.45035 4.53933e-06 Final line search alpha, max atom move = 1 4.53933e-06 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.256 | 1.256 | 1.256 | 0.0 | 76.51 Neigh | 0.1947 | 0.1947 | 0.1947 | 0.0 | 11.86 Comm | 0.06597 | 0.06597 | 0.06597 | 0.0 | 4.02 Output | 0.00022936 | 0.00022936 | 0.00022936 | 0.0 | 0.01 Modify | 0.00090933 | 0.00090933 | 0.00090933 | 0.0 | 0.06 Other | | 0.1238 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48369 ave 48369 max 48369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48369 Ave neighs/atom = 416.974 Neighbor list builds = 122 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 692382 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 692382 -128.70409 -128.70409 44.551965 10.578131 -13.872425 136.95019 -128.70409 0 692400 -128.70472 -128.70472 -0.97458344 -4.3728178 1.5336561 -0.084588619 -128.70472 0 692500 -128.70483 -128.70483 2.4273817 -3.2973835 6.5837219 3.9958068 -128.70483 0 692600 -128.70483 -128.70483 -0.00058808162 -0.0082714195 -0.017432604 0.023939778 -128.70483 0 692700 -128.70483 -128.70483 -0.00090078902 -0.016504743 0.0017781944 0.012024181 -128.70483 0 692800 -128.70483 -128.70483 -0.0029981414 0.0015419111 -0.019332325 0.0087959894 -128.70483 0 692900 -128.70483 -128.70483 -0.0022521337 -0.0014302665 -0.0021139924 -0.0032121423 -128.70483 0 692985 -128.70483 -128.70483 7.2137481e-07 -3.6529614e-06 -1.084358e-05 1.6660665e-05 -128.70483 0 Loop time of 1.246 on 1 procs for 603 steps with 116 atoms 75.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.704089733 -128.704833592 -128.704833592 Force two-norm initial, final = 0.39468 6.10521e-08 Force max component initial, final = 0.383775 4.66877e-08 Final line search alpha, max atom move = 1 4.66877e-08 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96393 | 0.96393 | 0.96393 | 0.0 | 77.36 Neigh | 0.076056 | 0.076056 | 0.076056 | 0.0 | 6.10 Comm | 0.064841 | 0.064841 | 0.064841 | 0.0 | 5.20 Output | 0.00024104 | 0.00024104 | 0.00024104 | 0.0 | 0.02 Modify | 0.00099349 | 0.00099349 | 0.00099349 | 0.0 | 0.08 Other | | 0.1399 | | | 11.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48401 ave 48401 max 48401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48401 Ave neighs/atom = 417.25 Neighbor list builds = 62 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 692985 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 692985 -128.62222 -128.62222 155.62477 -20.425791 7.2560307 480.04407 -128.62222 0 693000 -128.62899 -128.62899 18.095892 -24.646634 -15.475424 94.409735 -128.62899 0 693100 -128.63053 -128.63053 1.0497798 1.3753016 1.1295201 0.64451758 -128.63053 0 693200 -128.6306 -128.6306 0.061340005 0.56320298 0.24981063 -0.62899359 -128.6306 0 693300 -128.6306 -128.6306 0.028798608 -0.063179226 0.10813555 0.041439494 -128.6306 0 693400 -128.6306 -128.6306 -0.057046193 -0.0021345617 0.034289121 -0.20329314 -128.6306 0 693500 -128.6306 -128.6306 -0.02973722 -0.0095474242 -0.041612139 -0.038052098 -128.6306 0 693600 -128.6306 -128.6306 -0.0092073854 -0.014032984 -0.014253325 0.00066415338 -128.6306 0 693700 -128.6306 -128.6306 -0.00035293452 -0.0010996389 -0.0015715275 0.0016123628 -128.6306 0 693800 -128.6306 -128.6306 1.2561052e-05 8.6153747e-06 2.000223e-05 9.0655525e-06 -128.6306 0 693900 -128.6306 -128.6306 5.3630791e-07 1.2655169e-06 -1.8564479e-06 2.1998547e-06 -128.6306 0 693919 -128.6306 -128.6306 -9.0281551e-08 2.2355822e-07 -3.1101284e-07 -1.8339004e-07 -128.6306 0 Loop time of 1.93557 on 1 procs for 934 steps with 116 atoms 72.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.622222153 -128.630602753 -128.630602753 Force two-norm initial, final = 1.37435 1.64636e-09 Force max component initial, final = 1.34543 8.72078e-10 Final line search alpha, max atom move = 1 8.72078e-10 Iterations, force evaluations = 934 1868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4943 | 1.4943 | 1.4943 | 0.0 | 77.20 Neigh | 0.18056 | 0.18056 | 0.18056 | 0.0 | 9.33 Comm | 0.05914 | 0.05914 | 0.05914 | 0.0 | 3.06 Output | 0.00031447 | 0.00031447 | 0.00031447 | 0.0 | 0.02 Modify | 0.0012941 | 0.0012941 | 0.0012941 | 0.0 | 0.07 Other | | 0.2 | | | 10.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48335 ave 48335 max 48335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48335 Ave neighs/atom = 416.681 Neighbor list builds = 130 Dangerous builds = 81 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 693919 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 693919 -128.56083 -128.56083 130.93048 -26.635307 8.5961897 410.83056 -128.56083 0 694000 -128.56698 -128.56698 -0.11158556 11.783897 -11.744182 -0.37447157 -128.56698 0 694100 -128.56709 -128.56709 -0.082834897 0.038254068 -0.46074507 0.17398631 -128.56709 0 694200 -128.56709 -128.56709 0.22032005 0.74436847 -0.086173102 0.0027647936 -128.56709 0 694300 -128.56709 -128.56709 -0.01094828 -0.0015938242 -0.022538588 -0.0087124278 -128.56709 0 694400 -128.5671 -128.5671 -0.062579942 0.0013825364 -0.098193384 -0.090928979 -128.5671 0 694500 -128.5671 -128.5671 -0.0021557813 0.0015399225 0.0034190286 -0.011426295 -128.5671 0 694600 -128.5671 -128.5671 -0.00020376847 -5.5096215e-05 -9.5213107e-05 -0.00046099608 -128.5671 0 694700 -128.5671 -128.5671 9.3218221e-07 9.5579616e-07 9.4972398e-07 8.9102648e-07 -128.5671 0 694773 -128.5671 -128.5671 -5.7360297e-10 -2.3364049e-08 8.4501112e-09 1.3193129e-08 -128.5671 0 Loop time of 1.73483 on 1 procs for 854 steps with 116 atoms 76.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.560830845 -128.567095103 -128.567095103 Force two-norm initial, final = 1.17819 7.94957e-11 Force max component initial, final = 1.15203 6.55491e-11 Final line search alpha, max atom move = 1 6.55491e-11 Iterations, force evaluations = 854 1708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2815 | 1.2815 | 1.2815 | 0.0 | 73.87 Neigh | 0.23592 | 0.23592 | 0.23592 | 0.0 | 13.60 Comm | 0.057173 | 0.057173 | 0.057173 | 0.0 | 3.30 Output | 0.00036263 | 0.00036263 | 0.00036263 | 0.0 | 0.02 Modify | 0.0011961 | 0.0011961 | 0.0011961 | 0.0 | 0.07 Other | | 0.1587 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48343 ave 48343 max 48343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48343 Ave neighs/atom = 416.75 Neighbor list builds = 138 Dangerous builds = 97 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 694773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 694773 -128.50985 -128.50985 109.01498 -25.124768 7.3645167 344.80518 -128.50985 0 694800 -128.51373 -128.51373 -31.606939 -74.002748 -2.2138289 -18.604239 -128.51373 0 694900 -128.51429 -128.51429 -0.32079916 -0.27784676 -0.38248722 -0.30206348 -128.51429 0 695000 -128.5143 -128.5143 0.26142274 0.22998896 0.67612292 -0.12184365 -128.5143 0 695100 -128.5143 -128.5143 -0.036929514 0.0096889612 -0.0095276263 -0.11094988 -128.5143 0 695200 -128.5143 -128.5143 -0.023910719 -0.023873466 0.068491332 -0.11635002 -128.5143 0 695300 -128.5143 -128.5143 -0.0033121278 -0.0086239665 -0.0044222957 0.0031098787 -128.5143 0 695400 -128.5143 -128.5143 0.00043589486 0.00030367727 0.00031008233 0.00069392499 -128.5143 0 695500 -128.5143 -128.5143 -3.8851664e-07 1.9286184e-06 -6.1964786e-06 3.1023102e-06 -128.5143 0 695547 -128.5143 -128.5143 1.649425e-06 -2.6936306e-07 3.7852458e-06 1.4323924e-06 -128.5143 0 Loop time of 1.62048 on 1 procs for 774 steps with 116 atoms 72.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.509851329 -128.514295901 -128.514295901 Force two-norm initial, final = 0.989343 1.76957e-08 Force max component initial, final = 0.967312 1.06227e-08 Final line search alpha, max atom move = 1 1.06227e-08 Iterations, force evaluations = 774 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2308 | 1.2308 | 1.2308 | 0.0 | 75.95 Neigh | 0.19397 | 0.19397 | 0.19397 | 0.0 | 11.97 Comm | 0.061194 | 0.061194 | 0.061194 | 0.0 | 3.78 Output | 0.00030184 | 0.00030184 | 0.00030184 | 0.0 | 0.02 Modify | 0.0010538 | 0.0010538 | 0.0010538 | 0.0 | 0.07 Other | | 0.1332 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48279 ave 48279 max 48279 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48279 Ave neighs/atom = 416.198 Neighbor list builds = 108 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 695547 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 695547 -128.46898 -128.46898 85.341399 -24.834095 5.0851395 275.77315 -128.46898 0 695600 -128.47175 -128.47175 -2.8160078 -4.1670816 -1.6936492 -2.5872925 -128.47175 0 695700 -128.47188 -128.47188 -0.081924717 -0.022084485 0.046596915 -0.27028658 -128.47188 0 695800 -128.47188 -128.47188 -0.077500974 -0.023213173 -0.091827966 -0.11746178 -128.47188 0 695900 -128.47188 -128.47188 0.10520847 -0.37622247 1.2741257 -0.58227785 -128.47188 0 696000 -128.47188 -128.47188 -0.016574042 -0.034822462 -0.036381108 0.021481444 -128.47188 0 696091 -128.47188 -128.47188 -0.00027500299 -0.00025868378 -8.9567758e-05 -0.00047675742 -128.47188 0 Loop time of 1.18658 on 1 procs for 544 steps with 116 atoms 74.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.468980989 -128.471883169 -128.471883169 Force two-norm initial, final = 0.792502 1.92055e-06 Force max component initial, final = 0.773945 1.338e-06 Final line search alpha, max atom move = 1 1.338e-06 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91324 | 0.91324 | 0.91324 | 0.0 | 76.96 Neigh | 0.10178 | 0.10178 | 0.10178 | 0.0 | 8.58 Comm | 0.038928 | 0.038928 | 0.038928 | 0.0 | 3.28 Output | 0.00030112 | 0.00030112 | 0.00030112 | 0.0 | 0.03 Modify | 0.00077152 | 0.00077152 | 0.00077152 | 0.0 | 0.07 Other | | 0.1316 | | | 11.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48183 ave 48183 max 48183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48183 Ave neighs/atom = 415.371 Neighbor list builds = 102 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 696091 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 696091 -128.43779 -128.43779 65.86753 -19.1048 4.7553292 211.95206 -128.43779 0 696100 -128.439 -128.439 96.724065 134.69294 88.774807 66.704452 -128.439 0 696200 -128.4395 -128.4395 0.035851208 0.39046145 0.85156297 -1.1344708 -128.4395 0 696300 -128.43952 -128.43952 0.077969807 0.11214395 0.060870992 0.060894475 -128.43952 0 696400 -128.43952 -128.43952 0.0044061575 -0.041822092 0.048103884 0.0069366808 -128.43952 0 696500 -128.43952 -128.43952 -0.0090134208 0.039975656 0.015642053 -0.082657971 -128.43952 0 696600 -128.43952 -128.43952 -2.135707e-05 -0.00010792394 -0.00021021048 0.00025406321 -128.43952 0 696606 -128.43952 -128.43952 1.7437046e-06 5.7692712e-05 -3.6485388e-05 -1.597621e-05 -128.43952 0 Loop time of 0.95713 on 1 procs for 515 steps with 116 atoms 85.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.437791735 -128.439517187 -128.439517187 Force two-norm initial, final = 0.609054 4.12386e-07 Force max component initial, final = 0.595017 1.62005e-07 Final line search alpha, max atom move = 1 1.62005e-07 Iterations, force evaluations = 515 1030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68113 | 0.68113 | 0.68113 | 0.0 | 71.16 Neigh | 0.12485 | 0.12485 | 0.12485 | 0.0 | 13.04 Comm | 0.035893 | 0.035893 | 0.035893 | 0.0 | 3.75 Output | 0.00021601 | 0.00021601 | 0.00021601 | 0.0 | 0.02 Modify | 0.00074267 | 0.00074267 | 0.00074267 | 0.0 | 0.08 Other | | 0.1143 | | | 11.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48143 ave 48143 max 48143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48143 Ave neighs/atom = 415.026 Neighbor list builds = 86 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 696606 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 696606 -128.41592 -128.41592 46.199404 -14.454023 4.2816672 148.77057 -128.41592 0 696700 -128.41677 -128.41677 -1.765577 0.3375552 -2.9755093 -2.6587768 -128.41677 0 696800 -128.41678 -128.41678 -0.14852848 -0.33060894 0.020950279 -0.13592678 -128.41678 0 696900 -128.41678 -128.41678 -0.055670358 -0.18952341 -0.20599453 0.22850687 -128.41678 0 697000 -128.41678 -128.41678 0.013602003 0.074463601 0.068701278 -0.10235887 -128.41678 0 697100 -128.41678 -128.41678 4.1886289e-06 1.7455563e-05 -1.6831866e-05 1.194219e-05 -128.41678 0 697200 -128.41678 -128.41678 4.893716e-07 1.8295625e-06 -1.2681439e-06 9.0669624e-07 -128.41678 0 697246 -128.41678 -128.41678 -2.4060477e-06 6.6062277e-06 -1.2007174e-05 -1.8171964e-06 -128.41678 0 Loop time of 1.17926 on 1 procs for 640 steps with 116 atoms 84.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.415919998 -128.416780982 -128.416780982 Force two-norm initial, final = 0.427815 3.94024e-08 Force max component initial, final = 0.417748 3.37215e-08 Final line search alpha, max atom move = 1 3.37215e-08 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92516 | 0.92516 | 0.92516 | 0.0 | 78.45 Neigh | 0.079631 | 0.079631 | 0.079631 | 0.0 | 6.75 Comm | 0.042822 | 0.042822 | 0.042822 | 0.0 | 3.63 Output | 0.00026727 | 0.00026727 | 0.00026727 | 0.0 | 0.02 Modify | 0.00093031 | 0.00093031 | 0.00093031 | 0.0 | 0.08 Other | | 0.1304 | | | 11.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48167 ave 48167 max 48167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48167 Ave neighs/atom = 415.233 Neighbor list builds = 78 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 697246 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 697246 -128.40303 -128.40303 27.038812 -8.2090798 2.076898 87.248617 -128.40303 0 697300 -128.40331 -128.40331 0.47527229 0.62967863 0.30845584 0.48768241 -128.40331 0 697400 -128.40333 -128.40333 -0.13278664 0.48979586 -0.048472103 -0.83968367 -128.40333 0 697500 -128.40333 -128.40333 0.016939075 -0.20099826 0.030232173 0.22158331 -128.40333 0 697600 -128.40333 -128.40333 -0.0047604483 -0.027080068 0.088323946 -0.075525223 -128.40333 0 697700 -128.40333 -128.40333 -0.038167219 -0.11616484 -0.047955671 0.049618851 -128.40333 0 697800 -128.40333 -128.40333 -0.0070783909 -0.059740794 0.045647568 -0.0071419469 -128.40333 0 697900 -128.40333 -128.40333 -0.0055438279 -0.020684546 0.0092581961 -0.0052051337 -128.40333 0 698000 -128.40333 -128.40333 5.6217091e-05 -0.00013287189 0.00014497493 0.00015654823 -128.40333 0 698060 -128.40333 -128.40333 3.0493646e-06 4.8271381e-05 -3.9867422e-05 7.4413476e-07 -128.40333 0 Loop time of 1.79827 on 1 procs for 814 steps with 116 atoms 66.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.403028995 -128.403329815 -128.403329815 Force two-norm initial, final = 0.2508 1.93013e-07 Force max component initial, final = 0.245037 1.35585e-07 Final line search alpha, max atom move = 1 1.35585e-07 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4494 | 1.4494 | 1.4494 | 0.0 | 80.60 Neigh | 0.070583 | 0.070583 | 0.070583 | 0.0 | 3.93 Comm | 0.081742 | 0.081742 | 0.081742 | 0.0 | 4.55 Output | 0.00034976 | 0.00034976 | 0.00034976 | 0.0 | 0.02 Modify | 0.0011871 | 0.0011871 | 0.0011871 | 0.0 | 0.07 Other | | 0.195 | | | 10.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48167 ave 48167 max 48167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48167 Ave neighs/atom = 415.233 Neighbor list builds = 44 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 698060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 698060 -128.39904 -128.39904 9.2696463 -0.99797678 0.68464765 28.122268 -128.39904 0 698100 -128.39907 -128.39907 0.12544661 0.025553742 0.16845034 0.18233574 -128.39907 0 698200 -128.39907 -128.39907 -0.010132362 0.056460605 -0.15116357 0.064305884 -128.39907 0 698300 -128.39907 -128.39907 0.031432213 0.045405618 0.0057396478 0.043151374 -128.39907 0 698400 -128.39907 -128.39907 -0.00099604921 0.03007621 -0.03106904 -0.0019953169 -128.39907 0 698500 -128.39907 -128.39907 -0.0018676444 -0.0039577003 -0.0003844297 -0.0012608033 -128.39907 0 698600 -128.39907 -128.39907 -1.7068306e-07 -3.0204522e-06 -6.640743e-07 3.1724774e-06 -128.39907 0 698613 -128.39907 -128.39907 1.1082734e-07 1.1633121e-08 -3.0690344e-08 3.5153923e-07 -128.39907 0 Loop time of 0.96259 on 1 procs for 553 steps with 116 atoms 81.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.399042658 -128.399073972 -128.399073972 Force two-norm initial, final = 0.0805114 1.69976e-09 Force max component initial, final = 0.0789895 9.87401e-10 Final line search alpha, max atom move = 1 9.87401e-10 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83047 | 0.83047 | 0.83047 | 0.0 | 86.27 Neigh | 0.014839 | 0.014839 | 0.014839 | 0.0 | 1.54 Comm | 0.0316 | 0.0316 | 0.0316 | 0.0 | 3.28 Output | 0.00031495 | 0.00031495 | 0.00031495 | 0.0 | 0.03 Modify | 0.00079608 | 0.00079608 | 0.00079608 | 0.0 | 0.08 Other | | 0.08457 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48191 ave 48191 max 48191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48191 Ave neighs/atom = 415.44 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 698613 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 698613 -128.40387 -128.40387 -8.6605812 4.070954 -0.24708045 -29.805617 -128.40387 0 698700 -128.40391 -128.40391 -0.90575982 -0.39007409 -0.62217512 -1.7050303 -128.40391 0 698800 -128.40391 -128.40391 0.090975165 -0.059326721 0.11183315 0.22041907 -128.40391 0 698900 -128.40391 -128.40391 0.026382683 0.24396361 0.020477798 -0.18529336 -128.40391 0 699000 -128.40391 -128.40391 0.25117324 0.44144713 0.38418528 -0.072112693 -128.40391 0 699100 -128.40391 -128.40391 -0.036696821 -0.02869518 -0.075045881 -0.0063494018 -128.40391 0 699200 -128.40391 -128.40391 0.0056094217 0.0048231379 0.0060127347 0.0059923924 -128.40391 0 699300 -128.40391 -128.40391 -0.00083365717 -6.6563972e-05 0.00085265006 -0.0032870576 -128.40391 0 699400 -128.40391 -128.40391 -6.2855365e-06 -0.00012687376 0.00017072504 -6.2707881e-05 -128.40391 0 699500 -128.40391 -128.40391 -2.152207e-07 -2.0760443e-07 -2.453469e-07 -1.9271078e-07 -128.40391 0 699535 -128.40391 -128.40391 4.7813716e-09 1.3676987e-08 7.4146942e-09 -6.7475661e-09 -128.40391 0 Loop time of 2.20878 on 1 procs for 922 steps with 116 atoms 63.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.403869364 -128.40390619 -128.40390619 Force two-norm initial, final = 0.0860904 6.18125e-11 Force max component initial, final = 0.0837206 3.84156e-11 Final line search alpha, max atom move = 1 3.84156e-11 Iterations, force evaluations = 922 1844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8254 | 1.8254 | 1.8254 | 0.0 | 82.64 Neigh | 0.026053 | 0.026053 | 0.026053 | 0.0 | 1.18 Comm | 0.073277 | 0.073277 | 0.073277 | 0.0 | 3.32 Output | 0.00049853 | 0.00049853 | 0.00049853 | 0.0 | 0.02 Modify | 0.01726 | 0.01726 | 0.01726 | 0.0 | 0.78 Other | | 0.2663 | | | 12.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48199 ave 48199 max 48199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48199 Ave neighs/atom = 415.509 Neighbor list builds = 24 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 699535 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 699535 -128.41753 -128.41753 -26.910981 7.9627837 -1.9779199 -86.717806 -128.41753 0 699600 -128.41783 -128.41783 -0.83961976 -0.5848206 -0.61390416 -1.3201345 -128.41783 0 699700 -128.41785 -128.41785 -0.46437912 -0.82009766 -0.26348406 -0.30955566 -128.41785 0 699800 -128.41785 -128.41785 -0.44683974 -0.16259324 -0.56667026 -0.61125574 -128.41785 0 699900 -128.41785 -128.41785 0.089901413 0.14819305 -0.026784403 0.14829559 -128.41785 0 700000 -128.41785 -128.41785 -0.008649258 -0.042488784 0.0076647367 0.0088762729 -128.41785 0 700100 -128.41785 -128.41785 -0.035803794 -0.012139997 -0.05189165 -0.043379736 -128.41785 0 700200 -128.41785 -128.41785 0.0002649833 -4.524368e-05 0.00087594867 -3.5755092e-05 -128.41785 0 700300 -128.41785 -128.41785 -3.4338435e-05 -1.93341e-05 -2.409317e-05 -5.9588034e-05 -128.41785 0 700400 -128.41785 -128.41785 1.8890393e-09 4.1952236e-08 -4.4047939e-08 7.7628208e-09 -128.41785 0 700453 -128.41785 -128.41785 -1.0174996e-09 7.6240203e-09 -3.6779939e-09 -6.9985252e-09 -128.41785 0 Loop time of 2.89601 on 1 procs for 918 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.417532441 -128.417846026 -128.417846026 Force two-norm initial, final = 0.249219 3.2235e-11 Force max component initial, final = 0.243572 2.14118e-11 Final line search alpha, max atom move = 1 2.14118e-11 Iterations, force evaluations = 918 1836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.306 | 2.306 | 2.306 | 0.0 | 79.63 Neigh | 0.10886 | 0.10886 | 0.10886 | 0.0 | 3.76 Comm | 0.10753 | 0.10753 | 0.10753 | 0.0 | 3.71 Output | 0.00040126 | 0.00040126 | 0.00040126 | 0.0 | 0.01 Modify | 0.0016034 | 0.0016034 | 0.0016034 | 0.0 | 0.06 Other | | 0.3716 | | | 12.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48199 ave 48199 max 48199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48199 Ave neighs/atom = 415.509 Neighbor list builds = 74 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 700453 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 700453 -128.44024 -128.44024 -43.445598 14.379217 -3.3066935 -141.40932 -128.44024 0 700500 -128.44102 -128.44102 -3.6924581 0.68541715 5.5137482 -17.27654 -128.44102 0 700600 -128.4411 -128.4411 -2.8931115 -2.4959168 -3.741499 -2.4419187 -128.4411 0 700700 -128.4411 -128.4411 0.0094152238 0.17294295 -0.14536598 0.00066870064 -128.4411 0 700800 -128.4411 -128.4411 -0.20954385 -0.20079346 -0.41108097 -0.016757116 -128.4411 0 700892 -128.4411 -128.4411 -0.0046394566 0.0024099829 -0.011582491 -0.0047458615 -128.4411 0 Loop time of 1.05841 on 1 procs for 439 steps with 116 atoms 69.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.440243236 -128.441097112 -128.441097112 Force two-norm initial, final = 0.406814 4.51984e-05 Force max component initial, final = 0.397146 3.25241e-05 Final line search alpha, max atom move = 1 3.25241e-05 Iterations, force evaluations = 439 878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76697 | 0.76697 | 0.76697 | 0.0 | 72.46 Neigh | 0.10828 | 0.10828 | 0.10828 | 0.0 | 10.23 Comm | 0.049609 | 0.049609 | 0.049609 | 0.0 | 4.69 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.01 Modify | 0.0006783 | 0.0006783 | 0.0006783 | 0.0 | 0.06 Other | | 0.1327 | | | 12.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48199 ave 48199 max 48199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48199 Ave neighs/atom = 415.509 Neighbor list builds = 110 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 700892 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 700892 -128.47231 -128.47231 -60.978228 15.63805 -2.9437585 -195.62898 -128.47231 0 700900 -128.47342 -128.47342 11.648992 -20.34239 1.6433929 53.645973 -128.47342 0 701000 -128.47397 -128.47397 2.2937765 5.9757523 -0.87977861 1.7853559 -128.47397 0 701100 -128.47397 -128.47397 0.21253714 -1.4664911 1.1096434 0.99445909 -128.47397 0 701200 -128.47397 -128.47397 0.15283634 0.028818998 0.16157434 0.26811568 -128.47397 0 701300 -128.47397 -128.47397 0.039436703 0.0038550877 0.020192819 0.094262202 -128.47397 0 701400 -128.47397 -128.47397 -0.029152379 -0.039791084 -0.037982757 -0.009683296 -128.47397 0 701500 -128.47397 -128.47397 0.0051104408 0.06444621 -0.051020101 0.0019052133 -128.47397 0 701600 -128.47397 -128.47397 0.015353559 0.037414278 0.011183968 -0.0025375696 -128.47397 0 701700 -128.47397 -128.47397 4.8088408e-06 1.6652127e-05 8.1109753e-05 -8.3335357e-05 -128.47397 0 701739 -128.47397 -128.47397 0.00061649157 0.00068566629 0.00052950227 0.00063430617 -128.47397 0 Loop time of 1.79805 on 1 procs for 847 steps with 116 atoms 73.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.472308063 -128.473974842 -128.473974842 Force two-norm initial, final = 0.561626 3.01708e-06 Force max component initial, final = 0.549324 1.92483e-06 Final line search alpha, max atom move = 1 1.92483e-06 Iterations, force evaluations = 847 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4206 | 1.4206 | 1.4206 | 0.0 | 79.01 Neigh | 0.11832 | 0.11832 | 0.11832 | 0.0 | 6.58 Comm | 0.058522 | 0.058522 | 0.058522 | 0.0 | 3.25 Output | 0.00032282 | 0.00032282 | 0.00032282 | 0.0 | 0.02 Modify | 0.0013607 | 0.0013607 | 0.0013607 | 0.0 | 0.08 Other | | 0.199 | | | 11.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48231 ave 48231 max 48231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48231 Ave neighs/atom = 415.784 Neighbor list builds = 119 Dangerous builds = 86 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 701739 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 701739 -128.51408 -128.51408 -78.405855 19.357498 -5.5161911 -249.05887 -128.51408 0 701800 -128.51673 -128.51673 4.408872 -7.2787828 5.4939372 15.011462 -128.51673 0 701900 -128.51684 -128.51684 0.77902345 0.62241756 2.4520937 -0.73744094 -128.51684 0 702000 -128.51684 -128.51684 0.27035483 0.59373944 -0.35837056 0.57569563 -128.51684 0 702100 -128.51684 -128.51684 0.065535632 -0.53212091 0.69338138 0.03534643 -128.51684 0 702200 -128.51684 -128.51684 0.00082530455 -0.075521946 0.037581528 0.040416332 -128.51684 0 702300 -128.51684 -128.51684 0.0013679363 -0.019205177 0.035918745 -0.01260976 -128.51684 0 702400 -128.51684 -128.51684 0.026183137 -0.034814798 0.023639594 0.089724616 -128.51684 0 702500 -128.51684 -128.51684 0.0072412138 0.016095776 -0.032376258 0.038004123 -128.51684 0 702600 -128.51684 -128.51684 0.00041074932 0.00086547705 -0.00062147758 0.00098824851 -128.51684 0 702700 -128.51684 -128.51684 -6.7148963e-06 1.9900386e-07 -9.5179533e-06 -1.0825739e-05 -128.51684 0 702800 -128.51684 -128.51684 3.5281437e-08 7.1540571e-06 -6.0808884e-06 -9.673244e-07 -128.51684 0 702900 -128.51684 -128.51684 -2.7588347e-10 -1.3391752e-09 -1.5062686e-09 2.0177934e-09 -128.51684 0 702942 -128.51684 -128.51684 8.2987401e-10 3.8944712e-11 1.2982135e-09 1.1524638e-09 -128.51684 0 Loop time of 2.74397 on 1 procs for 1203 steps with 116 atoms 69.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.514084051 -128.516843131 -128.516843131 Force two-norm initial, final = 0.714924 6.95901e-12 Force max component initial, final = 0.699182 3.64343e-12 Final line search alpha, max atom move = 1 3.64343e-12 Iterations, force evaluations = 1203 2406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2254 | 2.2254 | 2.2254 | 0.0 | 81.10 Neigh | 0.1337 | 0.1337 | 0.1337 | 0.0 | 4.87 Comm | 0.11574 | 0.11574 | 0.11574 | 0.0 | 4.22 Output | 0.00057721 | 0.00057721 | 0.00057721 | 0.0 | 0.02 Modify | 0.002027 | 0.002027 | 0.002027 | 0.0 | 0.07 Other | | 0.2665 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48295 ave 48295 max 48295 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48295 Ave neighs/atom = 416.336 Neighbor list builds = 137 Dangerous builds = 91 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 702942 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 702942 -128.56605 -128.56605 -94.27062 22.058367 -5.9448489 -298.92538 -128.56605 0 703000 -128.57 -128.57 -3.0172431 -2.888699 -4.1924028 -1.9706273 -128.57 0 703100 -128.57013 -128.57013 -0.2131838 -0.14380153 -0.14171499 -0.35403487 -128.57013 0 703200 -128.57013 -128.57013 0.22139013 0.57759288 0.38306955 -0.29649204 -128.57013 0 703300 -128.57013 -128.57013 -0.083701948 -1.054494 -0.28169339 1.0850815 -128.57013 0 703400 -128.57013 -128.57013 -0.14059224 0.068226562 -0.095709116 -0.39429416 -128.57013 0 703500 -128.57013 -128.57013 -0.0073461523 -0.011468743 -0.013205174 0.0026354594 -128.57013 0 703600 -128.57013 -128.57013 -0.01426533 -0.0099880525 -0.011564451 -0.021243486 -128.57013 0 703700 -128.57013 -128.57013 0.00018756404 -0.0020085692 0.0067364416 -0.0041651802 -128.57013 0 703800 -128.57013 -128.57013 -2.1646871e-07 -1.1045914e-05 9.0941636e-06 1.3023442e-06 -128.57013 0 703802 -128.57013 -128.57013 2.5336066e-06 1.539181e-06 6.2517888e-07 5.4364599e-06 -128.57013 0 Loop time of 2.17077 on 1 procs for 860 steps with 116 atoms 65.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.566048043 -128.570130821 -128.570130821 Force two-norm initial, final = 0.857917 1.66978e-08 Force max component initial, final = 0.838904 1.52569e-08 Final line search alpha, max atom move = 1 1.52569e-08 Iterations, force evaluations = 860 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5705 | 1.5705 | 1.5705 | 0.0 | 72.35 Neigh | 0.19627 | 0.19627 | 0.19627 | 0.0 | 9.04 Comm | 0.10971 | 0.10971 | 0.10971 | 0.0 | 5.05 Output | 0.00047493 | 0.00047493 | 0.00047493 | 0.0 | 0.02 Modify | 0.0013633 | 0.0013633 | 0.0013633 | 0.0 | 0.06 Other | | 0.2925 | | | 13.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48343 ave 48343 max 48343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48343 Ave neighs/atom = 416.75 Neighbor list builds = 140 Dangerous builds = 104 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 703802 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 703802 -128.62846 -128.62846 -111.94713 20.078865 -6.5529524 -349.3673 -128.62846 0 703900 -128.63402 -128.63402 -4.8606657 -8.3118497 1.7093482 -7.9794956 -128.63402 0 704000 -128.63413 -128.63413 -0.032901702 -0.12377342 -0.91074552 0.93581384 -128.63413 0 704100 -128.63413 -128.63413 -0.21336278 -0.37704975 -0.26016153 -0.0028770478 -128.63413 0 704200 -128.63413 -128.63413 0.42216093 0.72993442 0.31884936 0.21769902 -128.63413 0 704300 -128.63413 -128.63413 0.051472121 0.10439109 -0.010648631 0.060673901 -128.63413 0 704400 -128.63413 -128.63413 -0.010318277 0.043820973 0.03685757 -0.11163337 -128.63413 0 704500 -128.63413 -128.63413 -0.0092929546 -0.03095891 0.012708293 -0.0096282461 -128.63413 0 704600 -128.63413 -128.63413 -0.00043266927 0.0016884571 -0.0034872728 0.0005008079 -128.63413 0 704700 -128.63413 -128.63413 -9.5737652e-07 3.2291277e-05 9.6332676e-05 -0.00013149608 -128.63413 0 704800 -128.63413 -128.63413 6.1639373e-07 -2.5202776e-07 -2.1963625e-07 2.3208452e-06 -128.63413 0 704876 -128.63413 -128.63413 7.8452225e-09 7.3944936e-09 7.8242224e-09 8.3169514e-09 -128.63413 0 Loop time of 2.28765 on 1 procs for 1074 steps with 116 atoms 78.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.628461362 -128.634129509 -128.634129509 Force two-norm initial, final = 1.00143 4.60901e-11 Force max component initial, final = 0.980091 2.3332e-11 Final line search alpha, max atom move = 1 2.3332e-11 Iterations, force evaluations = 1074 2148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7146 | 1.7146 | 1.7146 | 0.0 | 74.95 Neigh | 0.24319 | 0.24319 | 0.24319 | 0.0 | 10.63 Comm | 0.081923 | 0.081923 | 0.081923 | 0.0 | 3.58 Output | 0.00056481 | 0.00056481 | 0.00056481 | 0.0 | 0.02 Modify | 0.0018909 | 0.0018909 | 0.0018909 | 0.0 | 0.08 Other | | 0.2455 | | | 10.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48335 ave 48335 max 48335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48335 Ave neighs/atom = 416.681 Neighbor list builds = 132 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 704876 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 704876 -128.70136 -128.70136 -127.92858 16.661148 -6.4303097 -394.01657 -128.70136 0 704900 -128.70803 -128.70803 -8.2612052 -15.096738 -1.6897198 -7.997158 -128.70803 0 705000 -128.70872 -128.70872 -0.38801224 -0.80635251 0.13135806 -0.48904227 -128.70872 0 705100 -128.70875 -128.70875 -0.079176503 -0.28096938 0.084739042 -0.041299168 -128.70875 0 705200 -128.70875 -128.70875 0.12607171 0.040580197 0.043215784 0.29441915 -128.70875 0 705300 -128.70875 -128.70875 0.0074640484 0.0054801345 0.0074946664 0.0094173444 -128.70875 0 705400 -128.70875 -128.70875 0.0026685299 0.0015800041 0.00016268902 0.0062628966 -128.70875 0 705500 -128.70875 -128.70875 1.5168482e-06 -8.3180451e-07 3.1893298e-05 -2.6510949e-05 -128.70875 0 705600 -128.70875 -128.70875 6.2975934e-12 -3.1085429e-09 1.5412911e-09 1.5861445e-09 -128.70875 0 705690 -128.70875 -128.70875 -1.4709156e-09 -4.2358173e-09 -2.9112552e-09 2.7343257e-09 -128.70875 0 Loop time of 2.65716 on 1 procs for 814 steps with 116 atoms 53.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.701360543 -128.708751652 -128.708751652 Force two-norm initial, final = 1.12851 1.67511e-11 Force max component initial, final = 1.10485 1.18706e-11 Final line search alpha, max atom move = 1 1.18706e-11 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9332 | 1.9332 | 1.9332 | 0.0 | 72.76 Neigh | 0.35065 | 0.35065 | 0.35065 | 0.0 | 13.20 Comm | 0.067692 | 0.067692 | 0.067692 | 0.0 | 2.55 Output | 0.00035644 | 0.00035644 | 0.00035644 | 0.0 | 0.01 Modify | 0.0013707 | 0.0013707 | 0.0013707 | 0.0 | 0.05 Other | | 0.3039 | | | 11.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48367 ave 48367 max 48367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48367 Ave neighs/atom = 416.957 Neighbor list builds = 156 Dangerous builds = 113 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 705690 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 705690 -128.78413 -128.78413 -141.17563 12.051828 -5.5486237 -430.03008 -128.78413 0 705700 -128.7908 -128.7908 -250.88128 -172.65634 -171.26446 -408.72305 -128.7908 0 705800 -128.7931 -128.7931 0.16361401 -1.1729668 1.5305231 0.13328569 -128.7931 0 705900 -128.79314 -128.79314 0.21604651 0.15229645 -0.011006158 0.50684924 -128.79314 0 706000 -128.79314 -128.79314 -0.041425386 -0.017844889 -0.063729171 -0.042702097 -128.79314 0 706100 -128.79314 -128.79314 -0.0007088523 0.0011905215 0.00055402208 -0.0038711005 -128.79314 0 706200 -128.79314 -128.79314 0.00018276103 0.00015674508 0.00024115457 0.00015038343 -128.79314 0 706300 -128.79314 -128.79314 4.0364448e-06 6.8018141e-06 7.050339e-06 -1.7428186e-06 -128.79314 0 706347 -128.79314 -128.79314 1.7807631e-07 5.3590172e-06 -5.6938364e-07 -4.2554047e-06 -128.79314 0 Loop time of 1.77915 on 1 procs for 657 steps with 116 atoms 65.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.784126226 -128.793144341 -128.793144341 Force two-norm initial, final = 1.23106 2.07636e-08 Force max component initial, final = 1.20523 1.50098e-08 Final line search alpha, max atom move = 1 1.50098e-08 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2688 | 1.2688 | 1.2688 | 0.0 | 71.31 Neigh | 0.24277 | 0.24277 | 0.24277 | 0.0 | 13.65 Comm | 0.082508 | 0.082508 | 0.082508 | 0.0 | 4.64 Output | 0.00032067 | 0.00032067 | 0.00032067 | 0.0 | 0.02 Modify | 0.0012186 | 0.0012186 | 0.0012186 | 0.0 | 0.07 Other | | 0.1835 | | | 10.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48403 ave 48403 max 48403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48403 Ave neighs/atom = 417.267 Neighbor list builds = 116 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 706347 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 706347 -128.87459 -128.87459 -150.58875 3.780371 -3.5067753 -452.03984 -128.87459 0 706400 -128.88434 -128.88434 -7.7310097 -6.6211339 -7.2693257 -9.3025695 -128.88434 0 706500 -128.88471 -128.88471 -1.819343 -2.4174655 0.269673 -3.3102366 -128.88471 0 706600 -128.88474 -128.88474 -0.14440922 -0.28292643 0.12906002 -0.27936126 -128.88474 0 706700 -128.88474 -128.88474 1.6499907 0.74185312 0.40776148 3.8003575 -128.88474 0 706800 -128.88474 -128.88474 -0.00061490379 -0.00055594742 0.0049454859 -0.0062342499 -128.88474 0 706864 -128.88474 -128.88474 0.0079707615 0.0021543212 0.0042919783 0.017465985 -128.88474 0 Loop time of 1.84597 on 1 procs for 517 steps with 116 atoms 54.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.874593427 -128.884740189 -128.884740189 Force two-norm initial, final = 1.29362 5.41798e-05 Force max component initial, final = 1.26622 4.89271e-05 Final line search alpha, max atom move = 1 4.89271e-05 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2545 | 1.2545 | 1.2545 | 0.0 | 67.96 Neigh | 0.26106 | 0.26106 | 0.26106 | 0.0 | 14.14 Comm | 0.10915 | 0.10915 | 0.10915 | 0.0 | 5.91 Output | 0.0002079 | 0.0002079 | 0.0002079 | 0.0 | 0.01 Modify | 0.0011218 | 0.0011218 | 0.0011218 | 0.0 | 0.06 Other | | 0.22 | | | 11.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48427 ave 48427 max 48427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48427 Ave neighs/atom = 417.474 Neighbor list builds = 134 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 706864 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 706864 -128.96827 -128.96827 -152.14035 -10.334939 4.2714621 -450.35758 -128.96827 0 706900 -128.97773 -128.97773 -0.73370135 3.3033279 -15.942491 10.438059 -128.97773 0 707000 -128.97851 -128.97851 -1.7410407 -0.26543391 -2.7378832 -2.219805 -128.97851 0 707100 -128.97852 -128.97852 -0.23283291 -1.552041 0.65329837 0.2002439 -128.97852 0 707200 -128.97853 -128.97853 0.20387464 0.1659899 0.19650543 0.24912858 -128.97853 0 707300 -128.97853 -128.97853 0.23560215 0.23740126 0.046627538 0.42277764 -128.97853 0 707400 -128.97853 -128.97853 -0.016387845 -0.08486467 0.014092207 0.021608927 -128.97853 0 707500 -128.97853 -128.97853 0.024909207 0.013771342 0.046055722 0.014900556 -128.97853 0 707600 -128.97853 -128.97853 -0.018228438 -0.01834999 -0.016455713 -0.01987961 -128.97853 0 707700 -128.97853 -128.97853 2.6805853e-06 -5.2502267e-05 9.5574495e-07 5.9588278e-05 -128.97853 0 707721 -128.97853 -128.97853 0.00018598319 2.7162698e-05 0.0003002076 0.00023057927 -128.97853 0 Loop time of 2.39946 on 1 procs for 857 steps with 116 atoms 67.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.968265905 -128.978526316 -128.978526316 Force two-norm initial, final = 1.28924 1.0866e-06 Force max component initial, final = 1.2608 8.40025e-07 Final line search alpha, max atom move = 1 8.40025e-07 Iterations, force evaluations = 857 1714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8022 | 1.8022 | 1.8022 | 0.0 | 75.11 Neigh | 0.20857 | 0.20857 | 0.20857 | 0.0 | 8.69 Comm | 0.10801 | 0.10801 | 0.10801 | 0.0 | 4.50 Output | 0.00046659 | 0.00046659 | 0.00046659 | 0.0 | 0.02 Modify | 0.0016317 | 0.0016317 | 0.0016317 | 0.0 | 0.07 Other | | 0.2786 | | | 11.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48451 ave 48451 max 48451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48451 Ave neighs/atom = 417.681 Neighbor list builds = 184 Dangerous builds = 123 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 707721 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 707721 -129.05746 -129.05746 -142.55175 -27.954205 13.803077 -413.50413 -129.05746 0 707800 -129.06589 -129.06589 -3.280753 4.9634913 -17.78523 2.9794796 -129.06589 0 707900 -129.06622 -129.06622 -1.2861847 -3.0892577 0.69442584 -1.4637222 -129.06622 0 708000 -129.06622 -129.06622 -0.21162105 -0.60372339 -0.14313872 0.11199896 -129.06622 0 708100 -129.06622 -129.06622 -0.01056981 -0.0096510172 -0.010875576 -0.011182837 -129.06622 0 708200 -129.06622 -129.06622 0.00030651074 -0.0068571403 0.0036323906 0.0041442819 -129.06622 0 708300 -129.06622 -129.06622 2.6869323e-06 -6.2948269e-05 3.6969817e-05 3.4039249e-05 -129.06622 0 708400 -129.06622 -129.06622 5.8599674e-08 -3.0643927e-08 1.6925902e-07 3.7183931e-08 -129.06622 0 708493 -129.06622 -129.06622 1.7912346e-08 3.5112774e-09 8.8285488e-09 4.1397211e-08 -129.06622 0 Loop time of 2.09339 on 1 procs for 772 steps with 116 atoms 60.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.057462294 -129.066223957 -129.066223957 Force two-norm initial, final = 1.18678 1.72628e-10 Force max component initial, final = 1.157 1.15841e-10 Final line search alpha, max atom move = 1 1.15841e-10 Iterations, force evaluations = 772 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5868 | 1.5868 | 1.5868 | 0.0 | 75.80 Neigh | 0.16632 | 0.16632 | 0.16632 | 0.0 | 7.94 Comm | 0.083335 | 0.083335 | 0.083335 | 0.0 | 3.98 Output | 0.00032139 | 0.00032139 | 0.00032139 | 0.0 | 0.02 Modify | 0.0012567 | 0.0012567 | 0.0012567 | 0.0 | 0.06 Other | | 0.2553 | | | 12.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48484 ave 48484 max 48484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48484 Ave neighs/atom = 417.966 Neighbor list builds = 152 Dangerous builds = 104 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 708493 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 708493 -129.13093 -129.13093 -116.30377 -48.198368 28.873036 -329.58598 -129.13093 0 708500 -129.13462 -129.13462 -18.009811 -30.529299 -31.426977 7.9268423 -129.13462 0 708600 -129.1364 -129.1364 -1.7104873 -1.6778242 -0.37388944 -3.0797484 -129.1364 0 708700 -129.13645 -129.13645 0.99418104 2.2422013 3.5421992 -2.8018573 -129.13645 0 708800 -129.13645 -129.13645 -0.35131008 -0.71176686 -0.27257705 -0.069586338 -129.13645 0 708900 -129.13645 -129.13645 0.084650802 -0.019351511 0.087032667 0.18627125 -129.13645 0 709000 -129.13645 -129.13645 0.016225743 -0.018432682 0.012246926 0.054862985 -129.13645 0 709100 -129.13645 -129.13645 -0.0061699903 -0.0042278978 -0.0014607886 -0.012821284 -129.13645 0 709200 -129.13645 -129.13645 -0.0020739917 0.037817122 -0.072019608 0.02798051 -129.13645 0 709300 -129.13645 -129.13645 -1.0969618e-05 -6.1509756e-05 0.00018833324 -0.00015973234 -129.13645 0 709400 -129.13645 -129.13645 -1.4719875e-06 -8.6711853e-07 -1.4563776e-06 -2.0924663e-06 -129.13645 0 709500 -129.13645 -129.13645 -3.8480527e-08 9.4413474e-08 -1.2678544e-07 -8.3069621e-08 -129.13645 0 709563 -129.13645 -129.13645 -3.3053038e-08 -4.2269954e-08 -2.1680833e-08 -3.5208328e-08 -129.13645 0 Loop time of 2.18342 on 1 procs for 1070 steps with 116 atoms 76.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.130934963 -129.136452403 -129.136452403 Force two-norm initial, final = 0.956529 1.65515e-10 Force max component initial, final = 0.921739 1.18166e-10 Final line search alpha, max atom move = 1 1.18166e-10 Iterations, force evaluations = 1070 2140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6475 | 1.6475 | 1.6475 | 0.0 | 75.46 Neigh | 0.20252 | 0.20252 | 0.20252 | 0.0 | 9.28 Comm | 0.10489 | 0.10489 | 0.10489 | 0.0 | 4.80 Output | 0.00052643 | 0.00052643 | 0.00052643 | 0.0 | 0.02 Modify | 0.0017195 | 0.0017195 | 0.0017195 | 0.0 | 0.08 Other | | 0.2263 | | | 10.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48492 ave 48492 max 48492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48492 Ave neighs/atom = 418.034 Neighbor list builds = 150 Dangerous builds = 106 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 709563 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 709563 -129.17592 -129.17592 -70.088486 -64.966685 50.098261 -195.39704 -129.17592 0 709600 -129.17769 -129.17769 -5.3555892 -4.3932897 -1.7610809 -9.9123969 -129.17769 0 709700 -129.17782 -129.17782 1.2871956 0.40725337 2.2071622 1.2471713 -129.17782 0 709800 -129.17783 -129.17783 -0.58312713 -0.49289665 -0.46521439 -0.79127034 -129.17783 0 709900 -129.17783 -129.17783 0.014145566 0.064112701 0.0093867928 -0.031062796 -129.17783 0 710000 -129.17783 -129.17783 -0.0041607491 -0.017183485 -0.013951973 0.018653211 -129.17783 0 710054 -129.17783 -129.17783 -0.018068947 -0.025956602 -0.020905355 -0.0073448844 -129.17783 0 Loop time of 1.20108 on 1 procs for 491 steps with 116 atoms 77.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.175921284 -129.1778342 -129.1778342 Force two-norm initial, final = 0.604722 9.66105e-05 Force max component initial, final = 0.546255 7.25531e-05 Final line search alpha, max atom move = 1 7.25531e-05 Iterations, force evaluations = 491 982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81584 | 0.81584 | 0.81584 | 0.0 | 67.93 Neigh | 0.22557 | 0.22557 | 0.22557 | 0.0 | 18.78 Comm | 0.043844 | 0.043844 | 0.043844 | 0.0 | 3.65 Output | 0.00021482 | 0.00021482 | 0.00021482 | 0.0 | 0.02 Modify | 0.00088763 | 0.00088763 | 0.00088763 | 0.0 | 0.07 Other | | 0.1147 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48468 ave 48468 max 48468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48468 Ave neighs/atom = 417.828 Neighbor list builds = 154 Dangerous builds = 113 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 710054 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 710054 -129.18492 -129.18492 -12.665643 -78.941886 71.478831 -30.533876 -129.18492 0 710100 -129.18499 -129.18499 -0.23840437 -0.011453493 -0.47015133 -0.23360829 -129.18499 0 710200 -129.185 -129.185 -0.0058534465 0.002111055 -0.025140613 0.0054692184 -129.185 0 710300 -129.185 -129.185 -0.0010332434 -0.00061634658 -0.0054944006 0.0030110169 -129.185 0 710386 -129.185 -129.185 -0.00040288895 -0.0046681626 0.0020943591 0.0013651366 -129.185 0 Loop time of 0.795266 on 1 procs for 332 steps with 116 atoms 66.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.184916341 -129.184995458 -129.184995458 Force two-norm initial, final = 0.310289 1.50227e-05 Force max component initial, final = 0.220643 1.30491e-05 Final line search alpha, max atom move = 1 1.30491e-05 Iterations, force evaluations = 332 664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60291 | 0.60291 | 0.60291 | 0.0 | 75.81 Neigh | 0.02833 | 0.02833 | 0.02833 | 0.0 | 3.56 Comm | 0.034067 | 0.034067 | 0.034067 | 0.0 | 4.28 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.02 Modify | 0.00053573 | 0.00053573 | 0.00053573 | 0.0 | 0.07 Other | | 0.1293 | | | 16.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48492 ave 48492 max 48492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48492 Ave neighs/atom = 418.034 Neighbor list builds = 28 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 710386 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 710386 -129.16069 -129.16069 39.523959 -86.977352 84.098146 121.45108 -129.16069 0 710400 -129.16129 -129.16129 -4.3435882 3.316305 -2.4075594 -13.93951 -129.16129 0 710500 -129.16142 -129.16142 0.059612062 -0.79515319 -0.48867613 1.4626655 -129.16142 0 710600 -129.16142 -129.16142 -0.03206859 -0.0066589948 -0.018494085 -0.071052689 -129.16142 0 710700 -129.16142 -129.16142 0.017236384 -0.047997495 0.074005545 0.0257011 -129.16142 0 710800 -129.16142 -129.16142 -0.0011081947 0.004222008 0.0022048338 -0.0097514259 -129.16142 0 710900 -129.16142 -129.16142 -1.6166082e-06 -1.5320228e-06 -2.219698e-06 -1.0981037e-06 -129.16142 0 711000 -129.16142 -129.16142 -6.7602132e-07 -2.563289e-07 -1.0827075e-06 -6.8902751e-07 -129.16142 0 711100 -129.16142 -129.16142 4.9440962e-09 4.1537918e-09 4.9888095e-09 5.6896873e-09 -129.16142 0 711143 -129.16142 -129.16142 -1.1749342e-09 9.6872576e-10 -7.4387106e-10 -3.7496572e-09 -129.16142 0 Loop time of 2.12481 on 1 procs for 757 steps with 116 atoms 63.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.160694127 -129.161423073 -129.161423073 Force two-norm initial, final = 0.485222 1.11835e-11 Force max component initial, final = 0.339445 1.04795e-11 Final line search alpha, max atom move = 1 1.04795e-11 Iterations, force evaluations = 757 1514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6782 | 1.6782 | 1.6782 | 0.0 | 78.98 Neigh | 0.083337 | 0.083337 | 0.083337 | 0.0 | 3.92 Comm | 0.11432 | 0.11432 | 0.11432 | 0.0 | 5.38 Output | 0.00041604 | 0.00041604 | 0.00041604 | 0.0 | 0.02 Modify | 0.0015171 | 0.0015171 | 0.0015171 | 0.0 | 0.07 Other | | 0.247 | | | 11.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48484 ave 48484 max 48484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48484 Ave neighs/atom = 417.966 Neighbor list builds = 80 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 711143 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 711143 -129.11468 -129.11468 80.239001 -81.02944 89.987734 231.75871 -129.11468 0 711200 -129.11702 -129.11702 -4.837291 -7.1701804 -4.660026 -2.6816665 -129.11702 0 711300 -129.11711 -129.11711 0.04632778 1.4607973 0.88864076 -2.2104547 -129.11711 0 711400 -129.11711 -129.11711 0.19702978 0.2250217 0.30507695 0.06099069 -129.11711 0 711500 -129.11711 -129.11711 -0.15183597 -1.1501285 -1.8772461 2.5718667 -129.11711 0 711600 -129.11711 -129.11711 -0.0060535188 -0.0059821422 -0.0099089254 -0.0022694887 -129.11711 0 711700 -129.11711 -129.11711 -0.00015467607 -0.00070713993 0.00063296972 -0.00038985799 -129.11711 0 711797 -129.11711 -129.11711 -6.1959818e-07 -6.2780966e-07 -5.5546518e-07 -6.755197e-07 -129.11711 0 Loop time of 1.35205 on 1 procs for 654 steps with 116 atoms 75.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.114679997 -129.117114637 -129.117114637 Force two-norm initial, final = 0.745336 3.29677e-09 Force max component initial, final = 0.647816 1.88811e-09 Final line search alpha, max atom move = 1 1.88811e-09 Iterations, force evaluations = 654 1307 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0366 | 1.0366 | 1.0366 | 0.0 | 76.67 Neigh | 0.12037 | 0.12037 | 0.12037 | 0.0 | 8.90 Comm | 0.047126 | 0.047126 | 0.047126 | 0.0 | 3.49 Output | 0.00029373 | 0.00029373 | 0.00029373 | 0.0 | 0.02 Modify | 0.001075 | 0.001075 | 0.001075 | 0.0 | 0.08 Other | | 0.1466 | | | 10.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48488 ave 48488 max 48488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48488 Ave neighs/atom = 418 Neighbor list builds = 80 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 711797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 711797 -129.05967 -129.05967 102.81906 -72.940688 86.790543 294.60733 -129.05967 0 711800 -129.05996 -129.05996 62.26276 38.220454 20.0696 128.49822 -129.05996 0 711900 -129.06329 -129.06329 0.013808349 -0.19831082 0.60221389 -0.36247803 -129.06329 0 712000 -129.06331 -129.06331 -0.45247848 -1.5541444 -0.061994783 0.25870374 -129.06331 0 712100 -129.06331 -129.06331 -0.012797144 -0.071549737 -0.77446361 0.80762192 -129.06331 0 712200 -129.06331 -129.06331 0.3322087 0.3680838 0.29758186 0.33096044 -129.06331 0 712300 -129.06331 -129.06331 0.05476021 -0.17034002 0.12418529 0.21043536 -129.06331 0 712400 -129.06331 -129.06331 -0.013870289 0.052205858 -0.061746758 -0.032069968 -129.06331 0 712500 -129.06331 -129.06331 -0.00073201207 0.045204852 0.0028718401 -0.050272728 -129.06331 0 712600 -129.06331 -129.06331 -0.0001420186 -0.00049274193 -0.00018076266 0.00024744878 -129.06331 0 712700 -129.06331 -129.06331 -5.1685522e-08 5.8068254e-07 -1.091022e-06 3.5528288e-07 -129.06331 0 712799 -129.06331 -129.06331 5.306547e-10 -3.2025631e-10 1.59939e-11 1.8962265e-09 -129.06331 0 Loop time of 2.32282 on 1 procs for 1002 steps with 116 atoms 67.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.059669684 -129.06331282 -129.06331282 Force two-norm initial, final = 0.900691 1.83338e-11 Force max component initial, final = 0.823678 5.30122e-12 Final line search alpha, max atom move = 1 5.30122e-12 Iterations, force evaluations = 1002 2004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7325 | 1.7325 | 1.7325 | 0.0 | 74.58 Neigh | 0.24761 | 0.24761 | 0.24761 | 0.0 | 10.66 Comm | 0.12001 | 0.12001 | 0.12001 | 0.0 | 5.17 Output | 0.00048685 | 0.00048685 | 0.00048685 | 0.0 | 0.02 Modify | 0.0017698 | 0.0017698 | 0.0017698 | 0.0 | 0.08 Other | | 0.2205 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48448 ave 48448 max 48448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48448 Ave neighs/atom = 417.655 Neighbor list builds = 112 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 712799 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 712799 -129.00489 -129.00489 104.24199 -63.750807 76.815177 299.66161 -129.00489 0 712800 -129.00509 -129.00509 -64.536881 -97.21492 -55.760533 -40.635189 -129.00509 0 712900 -129.00861 -129.00861 -11.749634 -17.150534 -18.102279 0.0039115305 -129.00861 0 713000 -129.00867 -129.00867 -0.3612427 -0.11314413 -0.70002564 -0.27055833 -129.00867 0 713100 -129.00867 -129.00867 -0.13189729 -0.76221099 -0.20856407 0.57508319 -129.00867 0 713200 -129.00867 -129.00867 0.072730426 0.18558872 -0.13406905 0.16667161 -129.00867 0 713300 -129.00867 -129.00867 0.0027586353 -0.015882264 0.005909919 0.018248251 -129.00867 0 713400 -129.00867 -129.00867 -0.0016355552 -0.0036565352 -0.0013764899 0.00012635961 -129.00867 0 713500 -129.00867 -129.00867 -0.00014895337 0.00021568219 0.00042602183 -0.0010885641 -129.00867 0 713600 -129.00867 -129.00867 2.0253788e-10 1.2074713e-08 5.8562511e-09 -1.7323351e-08 -129.00867 0 713636 -129.00867 -129.00867 4.7458743e-09 3.4246655e-08 -1.1869635e-08 -8.1393969e-09 -129.00867 0 Loop time of 1.6629 on 1 procs for 837 steps with 116 atoms 77.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.004888927 -129.008672081 -129.008672081 Force two-norm initial, final = 0.902119 1.20342e-10 Force max component initial, final = 0.838052 9.58179e-11 Final line search alpha, max atom move = 1 9.58179e-11 Iterations, force evaluations = 837 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3175 | 1.3175 | 1.3175 | 0.0 | 79.23 Neigh | 0.11157 | 0.11157 | 0.11157 | 0.0 | 6.71 Comm | 0.056477 | 0.056477 | 0.056477 | 0.0 | 3.40 Output | 0.00043988 | 0.00043988 | 0.00043988 | 0.0 | 0.03 Modify | 0.0012853 | 0.0012853 | 0.0012853 | 0.0 | 0.08 Other | | 0.1756 | | | 10.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48400 ave 48400 max 48400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48400 Ave neighs/atom = 417.241 Neighbor list builds = 110 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 713636 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 713636 -128.95574 -128.95574 94.801432 -53.740771 64.452775 273.69229 -128.95574 0 713700 -128.95875 -128.95875 -4.8663843 7.2719347 -13.578417 -8.2926708 -128.95875 0 713800 -128.95886 -128.95886 -4.8712759 -5.548602 -2.3807482 -6.6844773 -128.95886 0 713900 -128.95887 -128.95887 0.15828116 0.13716919 -0.26480078 0.60247508 -128.95887 0 714000 -128.95887 -128.95887 -0.54481376 -0.40966336 -0.75634333 -0.4684346 -128.95887 0 714100 -128.95887 -128.95887 -0.023482394 -0.018741777 -0.0029756361 -0.048729767 -128.95887 0 714130 -128.95887 -128.95887 -0.004895826 -0.0052393788 -0.0092842939 -0.00016380537 -128.95887 0 Loop time of 1.59921 on 1 procs for 494 steps with 116 atoms 55.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.955738563 -128.958869221 -128.958869221 Force two-norm initial, final = 0.818019 3.36221e-05 Force max component initial, final = 0.76566 2.5979e-05 Final line search alpha, max atom move = 1 2.5979e-05 Iterations, force evaluations = 494 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1359 | 1.1359 | 1.1359 | 0.0 | 71.03 Neigh | 0.32242 | 0.32242 | 0.32242 | 0.0 | 20.16 Comm | 0.04353 | 0.04353 | 0.04353 | 0.0 | 2.72 Output | 0.00023007 | 0.00023007 | 0.00023007 | 0.0 | 0.01 Modify | 0.00092101 | 0.00092101 | 0.00092101 | 0.0 | 0.06 Other | | 0.09622 | | | 6.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48400 ave 48400 max 48400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48400 Ave neighs/atom = 417.241 Neighbor list builds = 147 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 714130 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 714130 -128.91486 -128.91486 80.975152 -41.211562 52.045323 232.09169 -128.91486 0 714200 -128.91701 -128.91701 2.0087313 3.0601945 2.0409217 0.92507774 -128.91701 0 714300 -128.91708 -128.91708 0.22665107 0.065664058 0.36351961 0.25076953 -128.91708 0 714400 -128.91709 -128.91709 -0.43107045 -0.59780759 0.083139864 -0.77854363 -128.91709 0 714500 -128.91709 -128.91709 -0.022983201 -0.053148056 -0.014969546 -0.00083200245 -128.91709 0 714600 -128.91709 -128.91709 -0.0071907057 -0.010907403 -0.020918408 0.010253694 -128.91709 0 714700 -128.91709 -128.91709 -0.0013637294 -0.00044571787 -0.0022054292 -0.0014400412 -128.91709 0 714800 -128.91709 -128.91709 -0.00099150437 -0.0013273449 -0.00033263417 -0.001314534 -128.91709 0 714818 -128.91709 -128.91709 -0.001548413 -0.0018337034 0.0042747148 -0.0070862505 -128.91709 0 Loop time of 2.00128 on 1 procs for 688 steps with 116 atoms 55.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.914856406 -128.917086134 -128.917086134 Force two-norm initial, final = 0.689739 2.40208e-05 Force max component initial, final = 0.649464 1.9829e-05 Final line search alpha, max atom move = 1 1.9829e-05 Iterations, force evaluations = 688 1376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.548 | 1.548 | 1.548 | 0.0 | 77.35 Neigh | 0.17206 | 0.17206 | 0.17206 | 0.0 | 8.60 Comm | 0.077231 | 0.077231 | 0.077231 | 0.0 | 3.86 Output | 0.00029993 | 0.00029993 | 0.00029993 | 0.0 | 0.01 Modify | 0.0010812 | 0.0010812 | 0.0010812 | 0.0 | 0.05 Other | | 0.2026 | | | 10.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48416 ave 48416 max 48416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48416 Ave neighs/atom = 417.379 Neighbor list builds = 132 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 714818 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 714818 -128.88375 -128.88375 62.461354 -30.659175 38.985381 179.05785 -128.88375 0 714900 -128.88504 -128.88504 -7.1364113 -11.797384 -12.318469 2.7066192 -128.88504 0 715000 -128.88507 -128.88507 -0.046774442 -0.22574924 0.0019452935 0.083480618 -128.88507 0 715100 -128.88508 -128.88508 -0.13670113 -0.4649831 0.37447113 -0.31959143 -128.88508 0 715200 -128.88508 -128.88508 -0.043786731 -0.14817982 -0.11331632 0.13013594 -128.88508 0 715300 -128.88508 -128.88508 -0.12295305 -0.17334724 -0.026065981 -0.16944593 -128.88508 0 715400 -128.88508 -128.88508 0.01590201 0.032312434 -0.030897448 0.046291044 -128.88508 0 715500 -128.88508 -128.88508 -0.005241261 0.004213296 -0.039682951 0.019745872 -128.88508 0 715600 -128.88508 -128.88508 9.1352319e-05 0.0010395638 -8.0908345e-05 -0.00068459846 -128.88508 0 715700 -128.88508 -128.88508 0.00069498975 0.00063747029 0.00056204431 0.00088545464 -128.88508 0 715800 -128.88508 -128.88508 7.4791219e-05 -0.00017554773 0.00096971127 -0.00056978988 -128.88508 0 715900 -128.88508 -128.88508 -1.2836994e-07 1.4347548e-06 5.6552489e-06 -7.4751135e-06 -128.88508 0 716000 -128.88508 -128.88508 2.4150844e-08 8.2988331e-08 -2.3325355e-08 1.2789556e-08 -128.88508 0 716100 -128.88508 -128.88508 5.6847459e-10 1.2292102e-09 5.6973088e-10 -9.3517313e-11 -128.88508 0 716109 -128.88508 -128.88508 5.6658102e-10 6.4998487e-10 -2.7995195e-11 1.0777534e-09 -128.88508 0 Loop time of 3.25745 on 1 procs for 1291 steps with 116 atoms 62.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.88375128 -128.885075204 -128.885075204 Force two-norm initial, final = 0.530785 4.60249e-12 Force max component initial, final = 0.501183 3.01658e-12 Final line search alpha, max atom move = 1 3.01658e-12 Iterations, force evaluations = 1291 2582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4815 | 2.4815 | 2.4815 | 0.0 | 76.18 Neigh | 0.21872 | 0.21872 | 0.21872 | 0.0 | 6.71 Comm | 0.20319 | 0.20319 | 0.20319 | 0.0 | 6.24 Output | 0.00060773 | 0.00060773 | 0.00060773 | 0.0 | 0.02 Modify | 0.0021691 | 0.0021691 | 0.0021691 | 0.0 | 0.07 Other | | 0.3512 | | | 10.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48384 ave 48384 max 48384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48384 Ave neighs/atom = 417.103 Neighbor list builds = 92 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 716109 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 716109 -128.86304 -128.86304 40.520311 -22.263776 25.352335 118.47238 -128.86304 0 716200 -128.86363 -128.86363 0.41484141 0.20431875 0.66386772 0.37633776 -128.86363 0 716300 -128.86363 -128.86363 -0.042800993 -0.044195258 -0.046788084 -0.037419638 -128.86363 0 716400 -128.86363 -128.86363 -0.048099219 -0.17246727 0.17661789 -0.14844828 -128.86363 0 716500 -128.86363 -128.86363 -0.041665678 -0.046466978 -0.02784714 -0.050682917 -128.86363 0 716600 -128.86363 -128.86363 -5.4854776e-07 1.0879937e-06 3.7029027e-06 -6.4365396e-06 -128.86363 0 716686 -128.86363 -128.86363 -1.3516193e-08 -6.4225974e-08 4.1889066e-07 -3.9521326e-07 -128.86363 0 Loop time of 1.00168 on 1 procs for 577 steps with 116 atoms 95.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.863040379 -128.863633343 -128.863633343 Force two-norm initial, final = 0.351989 1.70267e-09 Force max component initial, final = 0.331669 1.17284e-09 Final line search alpha, max atom move = 1 1.17284e-09 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78991 | 0.78991 | 0.78991 | 0.0 | 78.86 Neigh | 0.06929 | 0.06929 | 0.06929 | 0.0 | 6.92 Comm | 0.0406 | 0.0406 | 0.0406 | 0.0 | 4.05 Output | 0.00026584 | 0.00026584 | 0.00026584 | 0.0 | 0.03 Modify | 0.00094032 | 0.00094032 | 0.00094032 | 0.0 | 0.09 Other | | 0.1007 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48432 ave 48432 max 48432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48432 Ave neighs/atom = 417.517 Neighbor list builds = 62 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 716686 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 716686 -128.85299 -128.85299 20.357151 -9.406697 12.02395 58.454199 -128.85299 0 716700 -128.8531 -128.8531 1.1448546 0.33411385 0.31906145 2.7813885 -128.8531 0 716800 -128.85313 -128.85313 -0.23235941 -0.096279232 -0.35743708 -0.24336193 -128.85313 0 716900 -128.85313 -128.85313 0.0078884981 -0.091716982 0.050058037 0.065324439 -128.85313 0 717000 -128.85313 -128.85313 0.0010649355 0.0017375622 0.0012625086 0.00019473551 -128.85313 0 717100 -128.85313 -128.85313 2.1877338e-06 1.5769642e-05 1.4856911e-05 -2.4063352e-05 -128.85313 0 717200 -128.85313 -128.85313 3.4357336e-08 3.2746574e-08 4.9392334e-08 2.0933099e-08 -128.85313 0 717256 -128.85313 -128.85313 -4.1396626e-10 -1.1960025e-09 -6.9619307e-10 6.5029684e-10 -128.85313 0 Loop time of 0.983705 on 1 procs for 570 steps with 116 atoms 95.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.85298744 -128.853132948 -128.853132948 Force two-norm initial, final = 0.172644 8.51931e-12 Force max component initial, final = 0.163666 3.34895e-12 Final line search alpha, max atom move = 1 3.34895e-12 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76596 | 0.76596 | 0.76596 | 0.0 | 77.87 Neigh | 0.063923 | 0.063923 | 0.063923 | 0.0 | 6.50 Comm | 0.039328 | 0.039328 | 0.039328 | 0.0 | 4.00 Output | 0.00028253 | 0.00028253 | 0.00028253 | 0.0 | 0.03 Modify | 0.0010228 | 0.0010228 | 0.0010228 | 0.0 | 0.10 Other | | 0.1132 | | | 11.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48440 ave 48440 max 48440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48440 Ave neighs/atom = 417.586 Neighbor list builds = 46 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 717256 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 717256 -128.85361 -128.85361 -0.71983778 0.34996193 -0.38413681 -2.1253384 -128.85361 0 717300 -128.85361 -128.85361 -0.067305085 -0.035043715 -0.080240057 -0.086631483 -128.85361 0 717400 -128.85361 -128.85361 0.0022416666 0.0042564452 0.00078243221 0.0016861223 -128.85361 0 717488 -128.85361 -128.85361 3.4006839e-05 0.00081576578 -0.00038273833 -0.00033100693 -128.85361 0 Loop time of 0.601922 on 1 procs for 232 steps with 116 atoms 65.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.853607079 -128.853607251 -128.853607251 Force two-norm initial, final = 0.00622927 3.91907e-06 Force max component initial, final = 0.00595114 2.28421e-06 Final line search alpha, max atom move = 1 2.28421e-06 Iterations, force evaluations = 232 464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51206 | 0.51206 | 0.51206 | 0.0 | 85.07 Neigh | 0.0025287 | 0.0025287 | 0.0025287 | 0.0 | 0.42 Comm | 0.016194 | 0.016194 | 0.016194 | 0.0 | 2.69 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.01 Modify | 0.00037932 | 0.00037932 | 0.00037932 | 0.0 | 0.06 Other | | 0.07068 | | | 11.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48437 ave 48437 max 48437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48437 Ave neighs/atom = 417.56 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 717488 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 717488 -128.86493 -128.86493 -21.67135 10.114078 -12.799432 -62.328694 -128.86493 0 717500 -128.86507 -128.86507 -3.5911966 -5.2283696 -3.6167586 -1.9284616 -128.86507 0 717600 -128.8651 -128.8651 -0.11062254 -0.040054791 -0.035904236 -0.2559086 -128.8651 0 717700 -128.8651 -128.8651 0.010807241 -0.021093364 0.0063397717 0.047175315 -128.8651 0 717800 -128.8651 -128.8651 0.00010103454 0.0013292176 -0.0016683681 0.00064225417 -128.8651 0 717900 -128.8651 -128.8651 -5.9479958e-07 -6.6103895e-07 -1.1208175e-06 -2.542278e-09 -128.8651 0 717981 -128.8651 -128.8651 8.4575123e-10 3.0124398e-08 -1.4283776e-08 -1.3303369e-08 -128.8651 0 Loop time of 1.43219 on 1 procs for 493 steps with 116 atoms 61.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.864930796 -128.86509584 -128.86509584 Force two-norm initial, final = 0.183933 1.03709e-10 Force max component initial, final = 0.174526 8.43438e-11 Final line search alpha, max atom move = 1 8.43438e-11 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0806 | 1.0806 | 1.0806 | 0.0 | 75.45 Neigh | 0.15876 | 0.15876 | 0.15876 | 0.0 | 11.09 Comm | 0.054936 | 0.054936 | 0.054936 | 0.0 | 3.84 Output | 0.00029159 | 0.00029159 | 0.00029159 | 0.0 | 0.02 Modify | 0.00098372 | 0.00098372 | 0.00098372 | 0.0 | 0.07 Other | | 0.1366 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48429 ave 48429 max 48429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48429 Ave neighs/atom = 417.491 Neighbor list builds = 50 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 717981 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 717981 -128.88691 -128.88691 -38.06089 22.358044 -21.814002 -114.72671 -128.88691 0 718000 -128.88743 -128.88743 -1.1105223 4.0256844 -2.9104404 -4.4468109 -128.88743 0 718100 -128.8875 -128.8875 -1.2660363 -2.0745222 -1.6072524 -0.11633423 -128.8875 0 718200 -128.88751 -128.88751 -0.98712246 0.60664798 -2.3676111 -1.2004042 -128.88751 0 718300 -128.88751 -128.88751 0.33744314 0.22727386 0.19128107 0.59377449 -128.88751 0 718400 -128.88751 -128.88751 0.042351366 0.081766656 -0.059245728 0.10453317 -128.88751 0 718500 -128.88751 -128.88751 0.0038066772 0.013046622 -0.0024868497 0.00086025988 -128.88751 0 718600 -128.88751 -128.88751 -0.0040462012 -0.014294227 -0.015114476 0.0172701 -128.88751 0 718695 -128.88751 -128.88751 -6.1968972e-05 -0.003194931 0.0032903226 -0.00028129852 -128.88751 0 Loop time of 1.42049 on 1 procs for 714 steps with 116 atoms 92.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.886905861 -128.887508999 -128.887508999 Force two-norm initial, final = 0.33995 1.29189e-05 Force max component initial, final = 0.321221 9.21144e-06 Final line search alpha, max atom move = 1 9.21144e-06 Iterations, force evaluations = 714 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.043 | 1.043 | 1.043 | 0.0 | 73.43 Neigh | 0.12243 | 0.12243 | 0.12243 | 0.0 | 8.62 Comm | 0.0783 | 0.0783 | 0.0783 | 0.0 | 5.51 Output | 0.00039482 | 0.00039482 | 0.00039482 | 0.0 | 0.03 Modify | 0.0013385 | 0.0013385 | 0.0013385 | 0.0 | 0.09 Other | | 0.175 | | | 12.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48477 ave 48477 max 48477 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48477 Ave neighs/atom = 417.905 Neighbor list builds = 110 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 718695 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 718695 -128.91917 -128.91917 -58.293607 29.591638 -35.803039 -168.66942 -128.91917 0 718700 -128.91998 -128.91998 42.107172 111.56686 92.148675 -77.394024 -128.91998 0 718800 -128.92047 -128.92047 -0.30695953 0.13436628 -0.39508036 -0.66016449 -128.92047 0 718900 -128.92048 -128.92048 -0.66954675 -1.2193058 -0.75355109 -0.035783315 -128.92048 0 719000 -128.92048 -128.92048 0.021250752 -0.58281308 -0.065465886 0.71203123 -128.92048 0 719100 -128.92048 -128.92048 0.00036688265 0.0024837016 -0.0010048925 -0.00037816122 -128.92048 0 719200 -128.92048 -128.92048 0.0013304047 -0.0062456263 0.012164205 -0.001927365 -128.92048 0 719300 -128.92048 -128.92048 0.00025303479 -0.0087617517 0.01115774 -0.0016368841 -128.92048 0 719400 -128.92048 -128.92048 5.0444583e-05 -0.0013009247 0.0015007021 -4.8443576e-05 -128.92048 0 719500 -128.92048 -128.92048 -2.1660929e-06 -2.7260674e-06 3.6526385e-06 -7.4248498e-06 -128.92048 0 719600 -128.92048 -128.92048 -8.568516e-08 -8.2516349e-07 -1.1958082e-06 1.7639162e-06 -128.92048 0 719608 -128.92048 -128.92048 -1.4343804e-08 -3.0185436e-07 -2.6540724e-07 5.2423019e-07 -128.92048 0 Loop time of 2.18403 on 1 procs for 913 steps with 116 atoms 76.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.919174458 -128.920477769 -128.920477769 Force two-norm initial, final = 0.499886 1.96017e-09 Force max component initial, final = 0.472194 1.46762e-09 Final line search alpha, max atom move = 1 1.46762e-09 Iterations, force evaluations = 913 1826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7225 | 1.7225 | 1.7225 | 0.0 | 78.87 Neigh | 0.13127 | 0.13127 | 0.13127 | 0.0 | 6.01 Comm | 0.079555 | 0.079555 | 0.079555 | 0.0 | 3.64 Output | 0.00057888 | 0.00057888 | 0.00057888 | 0.0 | 0.03 Modify | 0.0018849 | 0.0018849 | 0.0018849 | 0.0 | 0.09 Other | | 0.2483 | | | 11.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48501 ave 48501 max 48501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48501 Ave neighs/atom = 418.112 Neighbor list builds = 112 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 719608 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 719608 -128.96092 -128.96092 -75.185782 38.959321 -49.003117 -215.51355 -128.96092 0 719700 -128.96303 -128.96303 -2.37477 -6.6310371 -0.037519898 -0.45575299 -128.96303 0 719800 -128.96307 -128.96307 2.3691797 1.6910767 2.745103 2.6713593 -128.96307 0 719900 -128.96307 -128.96307 -0.23707217 -0.0082300338 -0.57214609 -0.13084037 -128.96307 0 720000 -128.96307 -128.96307 -0.36228835 -0.070179574 -0.38824619 -0.62843927 -128.96307 0 720100 -128.96307 -128.96307 -0.051724701 -0.065751825 -0.044716599 -0.044705679 -128.96307 0 720200 -128.96307 -128.96307 -0.0213746 -0.011014929 -0.057311785 0.0042029138 -128.96307 0 720300 -128.96307 -128.96307 -0.0061648968 0.01643651 -0.013910729 -0.021020472 -128.96307 0 720400 -128.96307 -128.96307 0.00022286763 -0.00032916777 0.0005045816 0.00049318907 -128.96307 0 720500 -128.96307 -128.96307 8.685775e-08 7.1770517e-08 1.470263e-07 4.1776435e-08 -128.96307 0 720544 -128.96307 -128.96307 2.5195725e-08 -1.1523064e-07 -2.3068037e-07 4.2149818e-07 -128.96307 0 Loop time of 2.0607 on 1 procs for 936 steps with 116 atoms 82.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.960918637 -128.963073069 -128.963073069 Force two-norm initial, final = 0.64101 2.17099e-09 Force max component initial, final = 0.603217 1.17979e-09 Final line search alpha, max atom move = 1 1.17979e-09 Iterations, force evaluations = 936 1872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5637 | 1.5637 | 1.5637 | 0.0 | 75.88 Neigh | 0.16885 | 0.16885 | 0.16885 | 0.0 | 8.19 Comm | 0.079869 | 0.079869 | 0.079869 | 0.0 | 3.88 Output | 0.0005188 | 0.0005188 | 0.0005188 | 0.0 | 0.03 Modify | 0.0016425 | 0.0016425 | 0.0016425 | 0.0 | 0.08 Other | | 0.2461 | | | 11.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48501 ave 48501 max 48501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48501 Ave neighs/atom = 418.112 Neighbor list builds = 150 Dangerous builds = 100 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 720544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 720544 -129.01058 -129.01058 -87.039264 46.418422 -58.99519 -248.54103 -129.01058 0 720600 -129.01342 -129.01342 1.2184386 2.1234199 2.4230725 -0.89117664 -129.01342 0 720700 -129.01355 -129.01355 -0.050403028 -0.093206247 -0.097821561 0.039818723 -129.01355 0 720800 -129.01355 -129.01355 0.48124613 0.30870583 0.64390113 0.49113144 -129.01355 0 720900 -129.01355 -129.01355 -4.2924856e-05 0.00070856412 -0.00065197274 -0.00018536595 -129.01355 0 721000 -129.01355 -129.01355 -2.0993302e-05 -2.255774e-05 -2.0771086e-05 -1.9651082e-05 -129.01355 0 721027 -129.01355 -129.01355 1.6679237e-06 -9.1476827e-05 3.735862e-05 5.9121978e-05 -129.01355 0 Loop time of 1.03813 on 1 procs for 483 steps with 116 atoms 88.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.010576156 -129.013549333 -129.013549333 Force two-norm initial, final = 0.741763 3.22703e-07 Force max component initial, final = 0.695486 2.55879e-07 Final line search alpha, max atom move = 1 2.55879e-07 Iterations, force evaluations = 483 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72173 | 0.72173 | 0.72173 | 0.0 | 69.52 Neigh | 0.14854 | 0.14854 | 0.14854 | 0.0 | 14.31 Comm | 0.04822 | 0.04822 | 0.04822 | 0.0 | 4.64 Output | 0.00036216 | 0.00036216 | 0.00036216 | 0.0 | 0.03 Modify | 0.0010765 | 0.0010765 | 0.0010765 | 0.0 | 0.10 Other | | 0.1182 | | | 11.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48485 ave 48485 max 48485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48485 Ave neighs/atom = 417.974 Neighbor list builds = 102 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 721027 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 721027 -129.06512 -129.06512 -92.653335 56.978021 -68.230156 -266.70787 -129.06512 0 721100 -129.06851 -129.06851 3.3008897 25.95663 -13.716552 -2.3374088 -129.06851 0 721200 -129.06859 -129.06859 0.28746746 0.31935659 0.34718496 0.19586084 -129.06859 0 721300 -129.0686 -129.0686 0.50668815 0.44746146 -0.34426003 1.416863 -129.0686 0 721400 -129.0686 -129.0686 0.0060080012 -0.061879589 0.051358414 0.028545178 -129.0686 0 721500 -129.0686 -129.0686 -0.11119912 -0.10493831 -0.15622091 -0.072438147 -129.0686 0 721600 -129.0686 -129.0686 -0.010042437 0.042973787 -0.047823661 -0.025277437 -129.0686 0 721700 -129.0686 -129.0686 0.024038491 0.034991418 0.0084491484 0.028674906 -129.0686 0 721800 -129.0686 -129.0686 -0.0091485055 -0.010629963 -0.01220061 -0.0046149441 -129.0686 0 721900 -129.0686 -129.0686 -3.9214798e-05 -2.7299899e-05 -4.4155968e-05 -4.6188527e-05 -129.0686 0 722000 -129.0686 -129.0686 -1.0570297e-05 -8.7348284e-06 3.5549535e-06 -2.6531017e-05 -129.0686 0 722100 -129.0686 -129.0686 -8.4378291e-08 -8.5597517e-08 -9.7980772e-08 -6.9556584e-08 -129.0686 0 722200 -129.0686 -129.0686 1.7323222e-09 3.6340545e-09 1.8727477e-09 -3.0983553e-10 -129.0686 0 722228 -129.0686 -129.0686 -2.7219096e-10 1.4159848e-10 -1.5709661e-10 -8.0107476e-10 -129.0686 0 Loop time of 2.75275 on 1 procs for 1201 steps with 116 atoms 70.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.065116332 -129.068597959 -129.068597959 Force two-norm initial, final = 0.802873 4.74132e-12 Force max component initial, final = 0.746105 2.2411e-12 Final line search alpha, max atom move = 1 2.2411e-12 Iterations, force evaluations = 1201 2402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2143 | 2.2143 | 2.2143 | 0.0 | 80.44 Neigh | 0.12848 | 0.12848 | 0.12848 | 0.0 | 4.67 Comm | 0.086439 | 0.086439 | 0.086439 | 0.0 | 3.14 Output | 0.00072527 | 0.00072527 | 0.00072527 | 0.0 | 0.03 Modify | 0.0019617 | 0.0019617 | 0.0019617 | 0.0 | 0.07 Other | | 0.3208 | | | 11.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48541 ave 48541 max 48541 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48541 Ave neighs/atom = 418.457 Neighbor list builds = 114 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 722228 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 722228 -129.119 -129.119 -87.621773 67.23208 -76.010647 -254.08675 -129.119 0 722300 -129.12221 -129.12221 -1.1714473 -18.901103 12.471347 2.9154148 -129.12221 0 722400 -129.12228 -129.12228 -0.1129341 -0.069191506 -0.051146352 -0.21846445 -129.12228 0 722500 -129.12228 -129.12228 -0.032576563 0.024471572 -0.010099012 -0.11210225 -129.12228 0 722600 -129.12228 -129.12228 0.01463206 -0.015587812 0.17658434 -0.11710035 -129.12228 0 722700 -129.12228 -129.12228 -0.00046514943 0.0016397062 -0.022355748 0.019320593 -129.12228 0 722800 -129.12228 -129.12228 -0.0049983778 -0.004179176 -0.0076027687 -0.0032131889 -129.12228 0 722900 -129.12228 -129.12228 -5.7349217e-05 0.00010098241 -0.00012293086 -0.0001500992 -129.12228 0 723000 -129.12228 -129.12228 -8.9985337e-07 -8.1427972e-07 -8.3206564e-07 -1.0532148e-06 -129.12228 0 723051 -129.12228 -129.12228 1.0506281e-09 1.6134735e-09 9.9367759e-10 5.4473324e-10 -129.12228 0 Loop time of 1.9296 on 1 procs for 823 steps with 116 atoms 71.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.119000855 -129.122278372 -129.122278372 Force two-norm initial, final = 0.78117 8.50247e-12 Force max component initial, final = 0.710581 4.51018e-12 Final line search alpha, max atom move = 1 4.51018e-12 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5041 | 1.5041 | 1.5041 | 0.0 | 77.95 Neigh | 0.14844 | 0.14844 | 0.14844 | 0.0 | 7.69 Comm | 0.078035 | 0.078035 | 0.078035 | 0.0 | 4.04 Output | 0.00049162 | 0.00049162 | 0.00049162 | 0.0 | 0.03 Modify | 0.0014925 | 0.0014925 | 0.0014925 | 0.0 | 0.08 Other | | 0.197 | | | 10.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48541 ave 48541 max 48541 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48541 Ave neighs/atom = 418.457 Neighbor list builds = 114 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 723051 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 723051 -129.16352 -129.16352 -71.777327 73.300895 -81.186521 -207.44635 -129.16352 0 723100 -129.16563 -129.16563 -5.8747736 -2.6660416 0.63249434 -15.590774 -129.16563 0 723200 -129.16571 -129.16571 1.8072368 0.60821365 0.12026997 4.6932268 -129.16571 0 723300 -129.16571 -129.16571 0.083285586 0.12821399 0.24314929 -0.12150653 -129.16571 0 723400 -129.16571 -129.16571 0.05381125 0.018433016 0.080964535 0.062036199 -129.16571 0 723500 -129.16571 -129.16571 0.01064796 0.012015217 0.032960861 -0.013032198 -129.16571 0 723600 -129.16571 -129.16571 -1.0676797e-05 -1.9004788e-05 8.2801868e-06 -2.1305791e-05 -129.16571 0 723670 -129.16571 -129.16571 1.8451002e-06 1.8242051e-05 5.8513089e-06 -1.855806e-05 -129.16571 0 Loop time of 2.18853 on 1 procs for 619 steps with 116 atoms 52.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.163524004 -129.165710368 -129.165710368 Force two-norm initial, final = 0.668201 8.35568e-08 Force max component initial, final = 0.579981 5.18881e-08 Final line search alpha, max atom move = 1 5.18881e-08 Iterations, force evaluations = 619 1238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6705 | 1.6705 | 1.6705 | 0.0 | 76.33 Neigh | 0.18834 | 0.18834 | 0.18834 | 0.0 | 8.61 Comm | 0.099245 | 0.099245 | 0.099245 | 0.0 | 4.53 Output | 0.00035977 | 0.00035977 | 0.00035977 | 0.0 | 0.02 Modify | 0.0013583 | 0.0013583 | 0.0013583 | 0.0 | 0.06 Other | | 0.2287 | | | 10.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48565 ave 48565 max 48565 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48565 Ave neighs/atom = 418.664 Neighbor list builds = 102 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 723670 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 723670 -129.18698 -129.18698 -36.269825 79.239353 -79.290781 -108.75805 -129.18698 0 723700 -129.18754 -129.18754 9.1549915 21.379955 -4.1256457 10.210665 -129.18754 0 723800 -129.1876 -129.1876 1.2048974 3.0152452 -0.42133299 1.0207799 -129.1876 0 723900 -129.1876 -129.1876 0.23098238 0.42948734 0.0059031013 0.25755668 -129.1876 0 724000 -129.1876 -129.1876 8.6466808e-05 -0.00097729288 0.0012867862 -5.0092931e-05 -129.1876 0 724100 -129.1876 -129.1876 8.8156647e-06 8.4460051e-06 2.3150178e-05 -5.1491893e-06 -129.1876 0 724200 -129.1876 -129.1876 -7.2118273e-09 -6.7226123e-09 -5.6058209e-09 -9.3070486e-09 -129.1876 0 724300 -129.1876 -129.1876 -1.4133535e-09 1.6885225e-09 -3.837866e-09 -2.090717e-09 -129.1876 0 724318 -129.1876 -129.1876 -7.8978552e-10 1.2796169e-10 -3.73131e-12 -2.4935869e-09 -129.1876 0 Loop time of 1.83894 on 1 procs for 648 steps with 116 atoms 58.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.186982941 -129.187600497 -129.187600497 Force two-norm initial, final = 0.441764 7.13705e-12 Force max component initial, final = 0.304 6.97035e-12 Final line search alpha, max atom move = 1 6.97035e-12 Iterations, force evaluations = 648 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3757 | 1.3757 | 1.3757 | 0.0 | 74.81 Neigh | 0.16767 | 0.16767 | 0.16767 | 0.0 | 9.12 Comm | 0.1015 | 0.1015 | 0.1015 | 0.0 | 5.52 Output | 0.00029492 | 0.00029492 | 0.00029492 | 0.0 | 0.02 Modify | 0.0011876 | 0.0011876 | 0.0011876 | 0.0 | 0.06 Other | | 0.1926 | | | 10.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48573 ave 48573 max 48573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48573 Ave neighs/atom = 418.733 Neighbor list builds = 70 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 724318 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 724318 -129.17801 -129.17801 17.99168 79.54813 -69.497497 43.924408 -129.17801 0 724400 -129.17813 -129.17813 0.092645223 -0.069201043 0.41737419 -0.070237475 -129.17813 0 724500 -129.17813 -129.17813 0.15223061 0.16383417 0.22307663 0.069781015 -129.17813 0 724600 -129.17813 -129.17813 0.022582182 0.026141437 0.052804325 -0.011199216 -129.17813 0 724700 -129.17813 -129.17813 -0.0036035626 0.014010062 -0.023269142 -0.0015516079 -129.17813 0 724753 -129.17813 -129.17813 0.016254109 0.0035731914 0.015243492 0.029945644 -129.17813 0 Loop time of 0.963556 on 1 procs for 435 steps with 116 atoms 74.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.178008229 -129.178126974 -129.178126974 Force two-norm initial, final = 0.320898 9.50678e-05 Force max component initial, final = 0.222329 8.36945e-05 Final line search alpha, max atom move = 1 8.36945e-05 Iterations, force evaluations = 435 870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71827 | 0.71827 | 0.71827 | 0.0 | 74.54 Neigh | 0.10749 | 0.10749 | 0.10749 | 0.0 | 11.16 Comm | 0.043105 | 0.043105 | 0.043105 | 0.0 | 4.47 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.01 Modify | 0.00064397 | 0.00064397 | 0.00064397 | 0.0 | 0.07 Other | | 0.09391 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48589 ave 48589 max 48589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48589 Ave neighs/atom = 418.871 Neighbor list builds = 46 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 724753 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 724753 -129.13206 -129.13206 81.646513 71.89129 -52.726319 225.77457 -129.13206 0 724800 -129.13419 -129.13419 0.67245663 -3.9683641 5.5810038 0.4047302 -129.13419 0 724900 -129.13431 -129.13431 0.16008938 0.57136927 -0.69240281 0.60130167 -129.13431 0 725000 -129.13432 -129.13432 0.15210885 0.32104152 -0.02645679 0.16174181 -129.13432 0 725100 -129.13432 -129.13432 -0.010857702 -0.17111852 0.08549625 0.053049163 -129.13432 0 725200 -129.13432 -129.13432 0.0010491192 0.0031100839 -0.001621506 0.0016587799 -129.13432 0 725249 -129.13432 -129.13432 -0.00017413694 -0.0002060358 -5.0739236e-05 -0.00026563579 -129.13432 0 Loop time of 1.26226 on 1 procs for 496 steps with 116 atoms 75.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.13205689 -129.134316258 -129.134316258 Force two-norm initial, final = 0.692835 1.00494e-06 Force max component initial, final = 0.631048 7.4242e-07 Final line search alpha, max atom move = 1 7.4242e-07 Iterations, force evaluations = 496 992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89573 | 0.89573 | 0.89573 | 0.0 | 70.96 Neigh | 0.15203 | 0.15203 | 0.15203 | 0.0 | 12.04 Comm | 0.10699 | 0.10699 | 0.10699 | 0.0 | 8.48 Output | 0.00026965 | 0.00026965 | 0.00026965 | 0.0 | 0.02 Modify | 0.0010271 | 0.0010271 | 0.0010271 | 0.0 | 0.08 Other | | 0.1062 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48605 ave 48605 max 48605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48605 Ave neighs/atom = 419.009 Neighbor list builds = 124 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 725249 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 725249 -129.05584 -129.05584 139.99716 57.934282 -32.708236 394.76544 -129.05584 0 725300 -129.06203 -129.06203 -3.6438277 -2.999523 -3.3805741 -4.5513859 -129.06203 0 725400 -129.06228 -129.06228 0.45499829 0.23679391 0.69409713 0.43410382 -129.06228 0 725500 -129.06229 -129.06229 -0.13326057 -1.3028508 0.56146938 0.34159968 -129.06229 0 725600 -129.06229 -129.06229 -0.021308609 -0.04431198 -0.05913493 0.039521083 -129.06229 0 725700 -129.06229 -129.06229 -0.0085865001 -0.0033128944 -0.0085742073 -0.013872399 -129.06229 0 725800 -129.06229 -129.06229 -0.0056771295 -0.0058494867 0.0031096404 -0.014291542 -129.06229 0 725900 -129.06229 -129.06229 -0.0016047044 -0.0050310085 0.0003390937 -0.00012219834 -129.06229 0 726000 -129.06229 -129.06229 1.3721893e-05 5.8899453e-07 -1.589796e-05 5.6474646e-05 -129.06229 0 726100 -129.06229 -129.06229 1.3502375e-07 -1.4633038e-07 4.2907979e-07 1.2232182e-07 -129.06229 0 726163 -129.06229 -129.06229 -6.6653071e-08 -2.0137807e-08 -7.1316261e-08 -1.0850514e-07 -129.06229 0 Loop time of 1.92601 on 1 procs for 914 steps with 116 atoms 79.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.055835622 -129.062289497 -129.062289497 Force two-norm initial, final = 1.14527 3.6769e-10 Force max component initial, final = 1.10363 3.03318e-10 Final line search alpha, max atom move = 1 3.03318e-10 Iterations, force evaluations = 914 1828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4348 | 1.4348 | 1.4348 | 0.0 | 74.50 Neigh | 0.14945 | 0.14945 | 0.14945 | 0.0 | 7.76 Comm | 0.094045 | 0.094045 | 0.094045 | 0.0 | 4.88 Output | 0.00042963 | 0.00042963 | 0.00042963 | 0.0 | 0.02 Modify | 0.0094368 | 0.0094368 | 0.0094368 | 0.0 | 0.49 Other | | 0.2379 | | | 12.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48581 ave 48581 max 48581 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48581 Ave neighs/atom = 418.802 Neighbor list builds = 142 Dangerous builds = 99 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 726163 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 726163 -128.96332 -128.96332 176.23083 34.45433 -17.379025 511.61717 -128.96332 0 726200 -128.97293 -128.97293 -17.066437 -37.043861 37.022308 -51.177757 -128.97293 0 726300 -128.97351 -128.97351 -2.7424952 -6.127355 -2.6827678 0.58263715 -128.97351 0 726400 -128.97357 -128.97357 0.14789362 0.24659909 -0.18384017 0.38092194 -128.97357 0 726500 -128.97357 -128.97357 0.01898015 -0.023418514 -0.036176388 0.11653535 -128.97357 0 726600 -128.97357 -128.97357 -0.00011143391 -0.00087219529 -0.00012233444 0.00066022801 -128.97357 0 726700 -128.97357 -128.97357 0.00041930697 0.00040540276 0.00038255237 0.00046996579 -128.97357 0 726775 -128.97357 -128.97357 1.3091059e-06 3.8576518e-05 -1.6417125e-05 -1.8232075e-05 -128.97357 0 Loop time of 2.12744 on 1 procs for 612 steps with 116 atoms 52.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.963316367 -128.97357112 -128.97357112 Force two-norm initial, final = 1.46814 1.4218e-07 Force max component initial, final = 1.43086 1.07953e-07 Final line search alpha, max atom move = 1 1.07953e-07 Iterations, force evaluations = 612 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4843 | 1.4843 | 1.4843 | 0.0 | 69.77 Neigh | 0.31906 | 0.31906 | 0.31906 | 0.0 | 15.00 Comm | 0.057426 | 0.057426 | 0.057426 | 0.0 | 2.70 Output | 0.00024438 | 0.00024438 | 0.00024438 | 0.0 | 0.01 Modify | 0.0011866 | 0.0011866 | 0.0011866 | 0.0 | 0.06 Other | | 0.2652 | | | 12.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48501 ave 48501 max 48501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48501 Ave neighs/atom = 418.112 Neighbor list builds = 168 Dangerous builds = 120 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 726775 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 726775 -128.86741 -128.86741 189.55615 12.052443 -4.1912741 560.80727 -128.86741 0 726800 -128.87808 -128.87808 -13.697556 -5.5229224 -27.625812 -7.9439347 -128.87808 0 726900 -128.8794 -128.8794 -2.7184877 -2.9517179 -0.53101526 -4.6727298 -128.8794 0 727000 -128.8794 -128.8794 -1.1336389 -3.2560964 1.7249501 -1.8697705 -128.8794 0 727100 -128.8794 -128.8794 0.18775992 0.04626028 0.16277743 0.35424206 -128.8794 0 727200 -128.8794 -128.8794 0.024340603 0.038518028 0.12258189 -0.08807811 -128.8794 0 727300 -128.8794 -128.8794 0.061151167 0.0071457268 0.10304385 0.073263928 -128.8794 0 727400 -128.8794 -128.8794 -0.027539258 0.010168429 -0.06902012 -0.023766084 -128.8794 0 727500 -128.8794 -128.8794 0.00059675123 0.0018565748 -0.0040612526 0.0039949315 -128.8794 0 727600 -128.8794 -128.8794 -0.0012473732 -0.0012335706 -0.0010735603 -0.0014349886 -128.8794 0 727628 -128.8794 -128.8794 0.00018887766 0.00022937513 0.00024420705 9.3050796e-05 -128.8794 0 Loop time of 2.99023 on 1 procs for 853 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.867409782 -128.879403955 -128.879403955 Force two-norm initial, final = 1.60551 1.2443e-06 Force max component initial, final = 1.5692 6.83663e-07 Final line search alpha, max atom move = 1 6.83663e-07 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1498 | 2.1498 | 2.1498 | 0.0 | 71.89 Neigh | 0.27519 | 0.27519 | 0.27519 | 0.0 | 9.20 Comm | 0.13491 | 0.13491 | 0.13491 | 0.0 | 4.51 Output | 0.00060487 | 0.00060487 | 0.00060487 | 0.0 | 0.02 Modify | 0.009589 | 0.009589 | 0.009589 | 0.0 | 0.32 Other | | 0.4202 | | | 14.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48461 ave 48461 max 48461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48461 Ave neighs/atom = 417.767 Neighbor list builds = 119 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 727628 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 727628 -128.77624 -128.77624 186.40506 -4.8735954 3.1548507 560.93393 -128.77624 0 727700 -128.78782 -128.78782 -3.4800671 -15.251582 5.1507433 -0.33936261 -128.78782 0 727800 -128.78799 -128.78799 -0.97804683 -1.3551161 -1.155761 -0.42326339 -128.78799 0 727900 -128.78799 -128.78799 0.018227067 -1.1678672 0.96556841 0.25697996 -128.78799 0 728000 -128.788 -128.788 -0.8774242 -0.28617382 -1.4959663 -0.85013242 -128.788 0 728100 -128.788 -128.788 -0.018676801 -0.035946264 0.0036957931 -0.02377993 -128.788 0 728200 -128.788 -128.788 -0.18670346 -0.055504036 -0.2439247 -0.26068165 -128.788 0 728300 -128.788 -128.788 -0.0063588433 -0.014210127 -0.012620135 0.0077537312 -128.788 0 728400 -128.788 -128.788 -0.0046745821 -0.0075846265 -0.0025927147 -0.0038464051 -128.788 0 728500 -128.788 -128.788 -6.8159514e-06 -6.8379697e-06 -8.3691806e-06 -5.240704e-06 -128.788 0 728600 -128.788 -128.788 -3.372999e-08 -1.0150722e-09 8.9633368e-09 -1.0913823e-07 -128.788 0 728700 -128.788 -128.788 1.2388635e-08 1.2719898e-08 3.5314851e-09 2.0914523e-08 -128.788 0 728780 -128.788 -128.788 4.8846333e-11 -5.4170101e-10 1.1857498e-10 5.6966503e-10 -128.788 0 Loop time of 2.43897 on 1 procs for 1152 steps with 116 atoms 75.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.776244699 -128.787995855 -128.787995855 Force two-norm initial, final = 1.60541 3.85799e-12 Force max component initial, final = 1.57042 1.59477e-12 Final line search alpha, max atom move = 1 1.59477e-12 Iterations, force evaluations = 1152 2304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8899 | 1.8899 | 1.8899 | 0.0 | 77.49 Neigh | 0.1772 | 0.1772 | 0.1772 | 0.0 | 7.27 Comm | 0.12911 | 0.12911 | 0.12911 | 0.0 | 5.29 Output | 0.00051808 | 0.00051808 | 0.00051808 | 0.0 | 0.02 Modify | 0.0020056 | 0.0020056 | 0.0020056 | 0.0 | 0.08 Other | | 0.2402 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48429 ave 48429 max 48429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48429 Ave neighs/atom = 417.491 Neighbor list builds = 168 Dangerous builds = 116 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 728780 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 728780 -128.69368 -128.69368 172.85995 -16.100254 6.8546334 527.82547 -128.69368 0 728800 -128.70253 -128.70253 48.538958 13.15654 25.484325 106.97601 -128.70253 0 728900 -128.7039 -128.7039 -5.6939618 -24.619269 5.8557334 1.6816507 -128.7039 0 729000 -128.70399 -128.70399 0.34930471 1.1782862 -0.32089052 0.19051848 -128.70399 0 729100 -128.704 -128.704 0.084632488 0.57506274 -0.13344087 -0.18772441 -128.704 0 729200 -128.704 -128.704 0.049928975 0.13216827 -0.0091220811 0.026740736 -128.704 0 729300 -128.704 -128.704 -0.026962476 -0.075655897 0.057944515 -0.063176047 -128.704 0 729400 -128.704 -128.704 -0.0029305796 -0.07997298 0.01813492 0.053046322 -128.704 0 729500 -128.704 -128.704 9.0849222e-05 0.00014398049 4.6087582e-05 8.2479592e-05 -128.704 0 729600 -128.704 -128.704 4.2738114e-08 -4.1376862e-08 1.5988644e-08 1.5360256e-07 -128.704 0 729700 -128.704 -128.704 -8.2027135e-09 3.0568159e-08 -3.0150223e-08 -2.5026076e-08 -128.704 0 729732 -128.704 -128.704 -5.8470534e-10 -4.6537699e-10 -3.7989923e-10 -9.0883981e-10 -128.704 0 Loop time of 2.3087 on 1 procs for 952 steps with 116 atoms 67.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.693682995 -128.703996785 -128.703996785 Force two-norm initial, final = 1.51115 1.02736e-11 Force max component initial, final = 1.47855 2.96136e-12 Final line search alpha, max atom move = 1 2.96136e-12 Iterations, force evaluations = 952 1904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6924 | 1.6924 | 1.6924 | 0.0 | 73.31 Neigh | 0.33439 | 0.33439 | 0.33439 | 0.0 | 14.48 Comm | 0.08428 | 0.08428 | 0.08428 | 0.0 | 3.65 Output | 0.00047946 | 0.00047946 | 0.00047946 | 0.0 | 0.02 Modify | 0.0016346 | 0.0016346 | 0.0016346 | 0.0 | 0.07 Other | | 0.1955 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48401 ave 48401 max 48401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48401 Ave neighs/atom = 417.25 Neighbor list builds = 154 Dangerous builds = 100 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 729732 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 729732 -128.68393 -128.68393 37.37216 8.8865969 -12.315217 115.5451 -128.68393 0 729800 -128.68446 -128.68446 -0.36036116 -0.77049482 0.32508942 -0.63567807 -128.68446 0 729900 -128.68447 -128.68447 -0.016845094 -0.0054798014 -0.018753531 -0.02630195 -128.68447 0 730000 -128.68447 -128.68447 -0.063982467 -0.16141364 -0.063490824 0.032957063 -128.68447 0 730100 -128.68447 -128.68447 -0.0021635773 -0.041712702 0.0033698043 0.031852166 -128.68447 0 730200 -128.68447 -128.68447 0.0046698327 0.011044462 0.023263324 -0.020298288 -128.68447 0 730297 -128.68447 -128.68447 0.0016005357 0.0015468292 0.0010597457 0.0021950322 -128.68447 0 Loop time of 1.8068 on 1 procs for 565 steps with 116 atoms 57.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.683928337 -128.68447304 -128.68447304 Force two-norm initial, final = 0.33336 9.75209e-06 Force max component initial, final = 0.323842 6.15205e-06 Final line search alpha, max atom move = 1 6.15205e-06 Iterations, force evaluations = 565 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4065 | 1.4065 | 1.4065 | 0.0 | 77.84 Neigh | 0.11814 | 0.11814 | 0.11814 | 0.0 | 6.54 Comm | 0.0973 | 0.0973 | 0.0973 | 0.0 | 5.39 Output | 0.00039005 | 0.00039005 | 0.00039005 | 0.0 | 0.02 Modify | 0.0012717 | 0.0012717 | 0.0012717 | 0.0 | 0.07 Other | | 0.1832 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48373 ave 48373 max 48373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48373 Ave neighs/atom = 417.009 Neighbor list builds = 52 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 730297 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 730297 -128.60189 -128.60189 156.5507 -17.982729 5.7698891 481.86494 -128.60189 0 730300 -128.60257 -128.60257 111.45575 62.680803 50.866255 220.82019 -128.60257 0 730400 -128.61026 -128.61026 -1.4016802 1.7835794 -3.2435661 -2.7450539 -128.61026 0 730500 -128.61032 -128.61032 -0.10326212 -0.088467579 -0.17347013 -0.047848656 -128.61032 0 730600 -128.61032 -128.61032 0.21157808 0.20009354 0.17225066 0.26239005 -128.61032 0 730700 -128.61032 -128.61032 -0.10087213 -0.34144928 -0.020924725 0.059757619 -128.61032 0 730770 -128.61032 -128.61032 -0.0040390457 0.001422244 -0.0063796246 -0.0071597565 -128.61032 0 Loop time of 1.1093 on 1 procs for 473 steps with 116 atoms 82.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.601889046 -128.610321976 -128.610321976 Force two-norm initial, final = 1.3794 3.09433e-05 Force max component initial, final = 1.35072 2.00693e-05 Final line search alpha, max atom move = 1 2.00693e-05 Iterations, force evaluations = 473 946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79739 | 0.79739 | 0.79739 | 0.0 | 71.88 Neigh | 0.15024 | 0.15024 | 0.15024 | 0.0 | 13.54 Comm | 0.066528 | 0.066528 | 0.066528 | 0.0 | 6.00 Output | 0.00026274 | 0.00026274 | 0.00026274 | 0.0 | 0.02 Modify | 0.0010254 | 0.0010254 | 0.0010254 | 0.0 | 0.09 Other | | 0.09384 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48375 ave 48375 max 48375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48375 Ave neighs/atom = 417.026 Neighbor list builds = 111 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 730770 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 730770 -128.54086 -128.54086 130.44368 -26.03426 5.7078955 411.65741 -128.54086 0 730800 -128.54658 -128.54658 6.2541842 7.5529317 9.8983279 1.3112929 -128.54658 0 730900 -128.54711 -128.54711 -2.9576641 -0.27906861 -4.5736098 -4.020314 -128.54711 0 731000 -128.54713 -128.54713 0.073803745 0.16620688 0.22829444 -0.17309008 -128.54713 0 731100 -128.54713 -128.54713 0.27860743 0.31533287 0.31063275 0.20985668 -128.54713 0 731200 -128.54713 -128.54713 -0.012715489 0.0045015978 0.00064854652 -0.04329661 -128.54713 0 731300 -128.54713 -128.54713 0.00063814869 0.0027296562 0.0016062794 -0.0024214895 -128.54713 0 731400 -128.54713 -128.54713 -0.0023720704 -0.0057423183 -0.0026940157 0.0013201226 -128.54713 0 731500 -128.54713 -128.54713 1.1933576e-06 5.9297033e-06 -2.3823499e-06 3.2719524e-08 -128.54713 0 731542 -128.54713 -128.54713 4.1677392e-06 5.7740296e-06 4.1197214e-06 2.6094665e-06 -128.54713 0 Loop time of 1.80288 on 1 procs for 772 steps with 116 atoms 77.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.540858714 -128.547129197 -128.547129197 Force two-norm initial, final = 1.18031 2.14682e-08 Force max component initial, final = 1.15451 1.62016e-08 Final line search alpha, max atom move = 1 1.62016e-08 Iterations, force evaluations = 772 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3152 | 1.3152 | 1.3152 | 0.0 | 72.95 Neigh | 0.16281 | 0.16281 | 0.16281 | 0.0 | 9.03 Comm | 0.10375 | 0.10375 | 0.10375 | 0.0 | 5.75 Output | 0.00038004 | 0.00038004 | 0.00038004 | 0.0 | 0.02 Modify | 0.0016146 | 0.0016146 | 0.0016146 | 0.0 | 0.09 Other | | 0.2191 | | | 12.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48311 ave 48311 max 48311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48311 Ave neighs/atom = 416.474 Neighbor list builds = 104 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 731542 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 731542 -128.49035 -128.49035 107.78746 -25.463391 4.9609879 343.86478 -128.49035 0 731600 -128.49457 -128.49457 0.7061487 -4.8400339 -8.0586889 15.017169 -128.49457 0 731700 -128.49477 -128.49477 0.74384863 3.5572426 -0.030192111 -1.2955046 -128.49477 0 731800 -128.49477 -128.49477 0.28654805 0.16336102 -0.35961956 1.0559027 -128.49477 0 731900 -128.49477 -128.49477 0.061726756 -0.64591133 0.04184461 0.78924699 -128.49477 0 732000 -128.49477 -128.49477 -0.034815656 0.075537965 -0.21896158 0.038976645 -128.49477 0 732024 -128.49477 -128.49477 0.012410741 0.0090389784 0.012359214 0.015834029 -128.49477 0 Loop time of 1.28663 on 1 procs for 482 steps with 116 atoms 68.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.490348301 -128.494773572 -128.494773572 Force two-norm initial, final = 0.986657 7.32733e-05 Force max component initial, final = 0.964811 4.44269e-05 Final line search alpha, max atom move = 1 4.44269e-05 Iterations, force evaluations = 482 964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96047 | 0.96047 | 0.96047 | 0.0 | 74.65 Neigh | 0.15479 | 0.15479 | 0.15479 | 0.0 | 12.03 Comm | 0.059267 | 0.059267 | 0.059267 | 0.0 | 4.61 Output | 0.00023365 | 0.00023365 | 0.00023365 | 0.0 | 0.02 Modify | 0.016518 | 0.016518 | 0.016518 | 0.0 | 1.28 Other | | 0.09535 | | | 7.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48263 ave 48263 max 48263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48263 Ave neighs/atom = 416.06 Neighbor list builds = 108 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 732024 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 732024 -128.44992 -128.44992 85.5127 -22.903403 3.6424596 275.79904 -128.44992 0 732100 -128.4527 -128.4527 -5.6088797 -7.92546 -4.5754854 -4.3256938 -128.4527 0 732200 -128.45281 -128.45281 0.87378625 -1.6384362 2.0809601 2.1788348 -128.45281 0 732300 -128.45281 -128.45281 0.029742246 -0.036567006 0.049107005 0.076686738 -128.45281 0 732400 -128.45281 -128.45281 -0.02299309 -0.019656858 -0.0033184124 -0.046003999 -128.45281 0 732500 -128.45281 -128.45281 -0.012737092 -0.0055149515 -0.019350597 -0.013345727 -128.45281 0 732600 -128.45281 -128.45281 -0.00022114006 -3.9396965e-05 -0.0031791284 0.0025551052 -128.45281 0 732700 -128.45281 -128.45281 0.00221844 0.0014874827 0.0018287469 0.0033390903 -128.45281 0 732800 -128.45281 -128.45281 0.00016333602 0.00015844757 0.00015447284 0.00017708764 -128.45281 0 732856 -128.45281 -128.45281 2.2320085e-05 4.4618047e-05 1.7978075e-06 2.0544401e-05 -128.45281 0 Loop time of 1.72884 on 1 procs for 832 steps with 116 atoms 86.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.449916633 -128.452808152 -128.452808152 Force two-norm initial, final = 0.791959 1.38159e-07 Force max component initial, final = 0.774129 1.25279e-07 Final line search alpha, max atom move = 1 1.25279e-07 Iterations, force evaluations = 832 1664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3457 | 1.3457 | 1.3457 | 0.0 | 77.84 Neigh | 0.1336 | 0.1336 | 0.1336 | 0.0 | 7.73 Comm | 0.071655 | 0.071655 | 0.071655 | 0.0 | 4.14 Output | 0.00042295 | 0.00042295 | 0.00042295 | 0.0 | 0.02 Modify | 0.0016921 | 0.0016921 | 0.0016921 | 0.0 | 0.10 Other | | 0.1757 | | | 10.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48183 ave 48183 max 48183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48183 Ave neighs/atom = 415.371 Neighbor list builds = 124 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 732856 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 732856 -128.41914 -128.41914 63.034126 -21.748956 2.3863298 208.46501 -128.41914 0 732900 -128.42073 -128.42073 7.1080705 1.0891126 18.908869 1.3262295 -128.42073 0 733000 -128.42083 -128.42083 0.61533091 0.8246842 0.035553376 0.98575514 -128.42083 0 733100 -128.42083 -128.42083 -0.078691894 0.0017362269 -0.18702215 -0.050789761 -128.42083 0 733200 -128.42083 -128.42083 0.071971009 -0.045601842 0.24094737 0.020567499 -128.42083 0 733300 -128.42083 -128.42083 -0.0061894253 0.0039065239 -0.012249969 -0.010224831 -128.42083 0 733400 -128.42083 -128.42083 -0.00011693642 -0.00011981566 -0.00011907453 -0.00011191908 -128.42083 0 733430 -128.42083 -128.42083 4.2187221e-05 2.4750337e-05 5.8497801e-05 4.3313526e-05 -128.42083 0 Loop time of 1.71284 on 1 procs for 574 steps with 116 atoms 59.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.419143776 -128.420830599 -128.420830599 Force two-norm initial, final = 0.599922 2.17499e-07 Force max component initial, final = 0.585315 1.64281e-07 Final line search alpha, max atom move = 1 1.64281e-07 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3613 | 1.3613 | 1.3613 | 0.0 | 79.48 Neigh | 0.10655 | 0.10655 | 0.10655 | 0.0 | 6.22 Comm | 0.0757 | 0.0757 | 0.0757 | 0.0 | 4.42 Output | 0.00029802 | 0.00029802 | 0.00029802 | 0.0 | 0.02 Modify | 0.0011597 | 0.0011597 | 0.0011597 | 0.0 | 0.07 Other | | 0.1678 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48167 ave 48167 max 48167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48167 Ave neighs/atom = 415.233 Neighbor list builds = 102 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 733430 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 733430 -128.39757 -128.39757 45.705301 -13.354101 2.7881379 147.68187 -128.39757 0 733500 -128.3984 -128.3984 -0.50832726 -0.64294177 -0.64129606 -0.24074394 -128.3984 0 733600 -128.39842 -128.39842 -0.0018530249 0.00063797487 0.0047758831 -0.010972933 -128.39842 0 733700 -128.39842 -128.39842 0.0075789705 -0.031218572 0.082851188 -0.028895705 -128.39842 0 733800 -128.39842 -128.39842 0.008657468 0.005586537 0.01068763 0.009698237 -128.39842 0 733900 -128.39842 -128.39842 0.00054090192 0.00044823045 4.6308092e-05 0.0011281672 -128.39842 0 734000 -128.39842 -128.39842 0.00030151005 -0.0017932287 -0.00033752598 0.0030352848 -128.39842 0 734100 -128.39842 -128.39842 2.2200552e-05 -3.2405211e-05 2.229656e-05 7.6710305e-05 -128.39842 0 734112 -128.39842 -128.39842 5.2068573e-05 -0.00011725391 -2.1884479e-05 0.00029534411 -128.39842 0 Loop time of 1.64885 on 1 procs for 682 steps with 116 atoms 66.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.397571811 -128.398418624 -128.398418624 Force two-norm initial, final = 0.42434 9.17057e-07 Force max component initial, final = 0.41475 8.29448e-07 Final line search alpha, max atom move = 1 8.29448e-07 Iterations, force evaluations = 682 1364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.176 | 1.176 | 1.176 | 0.0 | 71.32 Neigh | 0.18975 | 0.18975 | 0.18975 | 0.0 | 11.51 Comm | 0.066565 | 0.066565 | 0.066565 | 0.0 | 4.04 Output | 0.00038218 | 0.00038218 | 0.00038218 | 0.0 | 0.02 Modify | 0.0012608 | 0.0012608 | 0.0012608 | 0.0 | 0.08 Other | | 0.2149 | | | 13.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48167 ave 48167 max 48167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48167 Ave neighs/atom = 415.233 Neighbor list builds = 76 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 734112 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 734112 -128.38491 -128.38491 27.407755 -6.7579395 2.4987643 86.48244 -128.38491 0 734200 -128.3852 -128.3852 -0.36797433 -0.78375241 -0.23451769 -0.085652889 -128.3852 0 734300 -128.3852 -128.3852 -0.037193009 0.21972611 -0.017570143 -0.313735 -128.3852 0 734400 -128.3852 -128.3852 0.00034179549 0.079294625 -0.017871138 -0.060398101 -128.3852 0 734500 -128.3852 -128.3852 -0.0023472855 -0.013523439 -0.0092675815 0.015749164 -128.3852 0 734600 -128.3852 -128.3852 6.1654791e-05 -5.9457211e-05 -2.1966992e-05 0.00026638858 -128.3852 0 734700 -128.3852 -128.3852 -1.4836049e-09 -1.8400272e-09 1.3988102e-08 -1.659889e-08 -128.3852 0 734800 -128.3852 -128.3852 4.7933485e-09 1.1600419e-08 -2.5578353e-09 5.3374614e-09 -128.3852 0 734827 -128.3852 -128.3852 -4.3959858e-10 -1.8808663e-09 -2.1370791e-10 7.7577842e-10 -128.3852 0 Loop time of 1.52416 on 1 procs for 715 steps with 116 atoms 73.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.384905923 -128.385200975 -128.385200975 Force two-norm initial, final = 0.248307 7.24359e-12 Force max component initial, final = 0.24292 5.28374e-12 Final line search alpha, max atom move = 1 5.28374e-12 Iterations, force evaluations = 715 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2227 | 1.2227 | 1.2227 | 0.0 | 80.22 Neigh | 0.056883 | 0.056883 | 0.056883 | 0.0 | 3.73 Comm | 0.085774 | 0.085774 | 0.085774 | 0.0 | 5.63 Output | 0.00034213 | 0.00034213 | 0.00034213 | 0.0 | 0.02 Modify | 0.001153 | 0.001153 | 0.001153 | 0.0 | 0.08 Other | | 0.1573 | | | 10.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48191 ave 48191 max 48191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48191 Ave neighs/atom = 415.44 Neighbor list builds = 52 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 734827 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 734827 -128.38104 -128.38104 7.9183937 -2.5156001 0.038274237 26.232507 -128.38104 0 734900 -128.38106 -128.38106 -0.11464278 -0.16535147 -0.084932826 -0.093644043 -128.38106 0 735000 -128.38106 -128.38106 0.089549522 0.096313364 0.084123757 0.088211446 -128.38106 0 735100 -128.38106 -128.38106 -0.006576268 0.0040441543 0.006037411 -0.029810369 -128.38106 0 735200 -128.38106 -128.38106 0.030317132 0.034101232 0.026155874 0.03069429 -128.38106 0 735300 -128.38106 -128.38106 0.00012557356 -2.4374208e-05 0.00013243222 0.00026866265 -128.38106 0 735400 -128.38106 -128.38106 -9.2037156e-06 -8.8326981e-06 -1.0491355e-05 -8.2870937e-06 -128.38106 0 735448 -128.38106 -128.38106 -5.4114626e-07 -1.1498379e-06 -7.8151837e-07 3.0791744e-07 -128.38106 0 Loop time of 1.30799 on 1 procs for 621 steps with 116 atoms 71.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.38103516 -128.3810638 -128.3810638 Force two-norm initial, final = 0.0754594 4.82669e-09 Force max component initial, final = 0.0736921 3.23022e-09 Final line search alpha, max atom move = 1 3.23022e-09 Iterations, force evaluations = 621 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0899 | 1.0899 | 1.0899 | 0.0 | 83.33 Neigh | 0.039537 | 0.039537 | 0.039537 | 0.0 | 3.02 Comm | 0.071651 | 0.071651 | 0.071651 | 0.0 | 5.48 Output | 0.00032163 | 0.00032163 | 0.00032163 | 0.0 | 0.02 Modify | 0.0010345 | 0.0010345 | 0.0010345 | 0.0 | 0.08 Other | | 0.1055 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48191 ave 48191 max 48191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48191 Ave neighs/atom = 415.44 Neighbor list builds = 16 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 735448 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 735448 -128.38591 -128.38591 -7.6728329 5.6884883 0.3870316 -29.094019 -128.38591 0 735500 -128.38595 -128.38595 -0.26521673 0.36985041 0.58206751 -1.7475681 -128.38595 0 735600 -128.38595 -128.38595 -0.10281928 -0.54889747 0.15531304 0.085126587 -128.38595 0 735700 -128.38595 -128.38595 0.035611892 0.130533 -0.032355019 0.0086576985 -128.38595 0 735800 -128.38595 -128.38595 -0.01441766 -0.025348448 -0.013852728 -0.0040518033 -128.38595 0 735900 -128.38595 -128.38595 0.00063925168 0.0014626711 0.0047268211 -0.0042717372 -128.38595 0 735992 -128.38595 -128.38595 -2.2469844e-05 3.4072639e-05 0.00023400032 -0.00033548249 -128.38595 0 Loop time of 1.11084 on 1 procs for 544 steps with 116 atoms 79.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.385914515 -128.385951286 -128.385951286 Force two-norm initial, final = 0.0849118 1.17461e-06 Force max component initial, final = 0.0817332 9.42466e-07 Final line search alpha, max atom move = 1 9.42466e-07 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85376 | 0.85376 | 0.85376 | 0.0 | 76.86 Neigh | 0.027979 | 0.027979 | 0.027979 | 0.0 | 2.52 Comm | 0.099972 | 0.099972 | 0.099972 | 0.0 | 9.00 Output | 0.00026798 | 0.00026798 | 0.00026798 | 0.0 | 0.02 Modify | 0.0010622 | 0.0010622 | 0.0010622 | 0.0 | 0.10 Other | | 0.1278 | | | 11.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48199 ave 48199 max 48199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48199 Ave neighs/atom = 415.509 Neighbor list builds = 24 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 735992 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 735992 -128.39952 -128.39952 -27.279711 7.6546588 -2.431106 -87.062686 -128.39952 0 736000 -128.39973 -128.39973 5.8294495 -4.8216518 2.6405855 19.669415 -128.39973 0 736100 -128.39984 -128.39984 0.34060556 0.19008176 0.59560904 0.23612588 -128.39984 0 736200 -128.39984 -128.39984 -0.027903076 0.028383695 -0.13135027 0.019257344 -128.39984 0 736300 -128.39984 -128.39984 -0.035740757 -0.042041521 -0.030724585 -0.034456165 -128.39984 0 736400 -128.39984 -128.39984 -0.0081464541 -0.033403635 -0.030622443 0.039586716 -128.39984 0 736500 -128.39984 -128.39984 -0.0018372442 -0.026349388 0.0092851441 0.011552511 -128.39984 0 736600 -128.39984 -128.39984 -0.0013136965 0.014017594 -0.0094793209 -0.0084793624 -128.39984 0 736700 -128.39984 -128.39984 -0.00011932592 0.0014943786 -0.0027202531 0.00086789676 -128.39984 0 736800 -128.39984 -128.39984 6.5679762e-05 7.4649351e-05 6.4148454e-05 5.8241481e-05 -128.39984 0 736900 -128.39984 -128.39984 1.714002e-08 -8.5472695e-08 -1.7644232e-07 3.1333507e-07 -128.39984 0 737000 -128.39984 -128.39984 2.4207118e-08 6.3162613e-09 3.3692298e-08 3.2612795e-08 -128.39984 0 737090 -128.39984 -128.39984 -2.582565e-10 -3.8284429e-09 -2.3899567e-09 5.4436302e-09 -128.39984 0 Loop time of 2.66833 on 1 procs for 1098 steps with 116 atoms 67.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.399523796 -128.399839898 -128.399839898 Force two-norm initial, final = 0.250163 2.0057e-11 Force max component initial, final = 0.244575 1.52921e-11 Final line search alpha, max atom move = 1 1.52921e-11 Iterations, force evaluations = 1098 2196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1171 | 2.1171 | 2.1171 | 0.0 | 79.34 Neigh | 0.12032 | 0.12032 | 0.12032 | 0.0 | 4.51 Comm | 0.10366 | 0.10366 | 0.10366 | 0.0 | 3.88 Output | 0.00052643 | 0.00052643 | 0.00052643 | 0.0 | 0.02 Modify | 0.0021033 | 0.0021033 | 0.0021033 | 0.0 | 0.08 Other | | 0.3246 | | | 12.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48199 ave 48199 max 48199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48199 Ave neighs/atom = 415.509 Neighbor list builds = 86 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 737090 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 737090 -128.42208 -128.42208 -43.332696 13.407315 -1.8836338 -141.52177 -128.42208 0 737100 -128.4227 -128.4227 -27.400049 -6.8321835 -13.758323 -61.609642 -128.4227 0 737200 -128.42292 -128.42292 -0.52951071 -2.9641566 -0.92598399 2.3016085 -128.42292 0 737300 -128.42294 -128.42294 0.45605009 0.45531004 0.47253628 0.44030394 -128.42294 0 737400 -128.42294 -128.42294 -0.0044683574 -0.0027549415 -0.01300509 0.0023549596 -128.42294 0 737500 -128.42294 -128.42294 0.00081203983 0.00100268 0.00082861457 0.00060482488 -128.42294 0 737600 -128.42294 -128.42294 -6.9259528e-07 -7.6499883e-07 -2.3970433e-07 -1.0730827e-06 -128.42294 0 737700 -128.42294 -128.42294 -8.3712604e-09 -1.7421205e-08 -8.7858469e-09 1.0932705e-09 -128.42294 0 737709 -128.42294 -128.42294 6.3682508e-09 -5.2014709e-09 1.5265192e-08 9.0410319e-09 -128.42294 0 Loop time of 1.78449 on 1 procs for 619 steps with 116 atoms 61.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.422083139 -128.422937081 -128.422937081 Force two-norm initial, final = 0.406809 5.78465e-11 Force max component initial, final = 0.397517 4.28711e-11 Final line search alpha, max atom move = 1 4.28711e-11 Iterations, force evaluations = 619 1238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4257 | 1.4257 | 1.4257 | 0.0 | 79.89 Neigh | 0.14066 | 0.14066 | 0.14066 | 0.0 | 7.88 Comm | 0.069919 | 0.069919 | 0.069919 | 0.0 | 3.92 Output | 0.00026226 | 0.00026226 | 0.00026226 | 0.0 | 0.01 Modify | 0.0012169 | 0.0012169 | 0.0012169 | 0.0 | 0.07 Other | | 0.1468 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48199 ave 48199 max 48199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48199 Ave neighs/atom = 415.509 Neighbor list builds = 124 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 737709 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 737709 -128.45393 -128.45393 -61.172417 16.059359 -3.4367381 -196.13987 -128.45393 0 737800 -128.45554 -128.45554 3.4029211 15.750805 -2.7946621 -2.7473801 -128.45554 0 737900 -128.4556 -128.4556 0.19185005 -0.91462638 1.8530395 -0.36286292 -128.4556 0 738000 -128.4556 -128.4556 0.23216085 0.19238742 0.35020562 0.15388951 -128.4556 0 738100 -128.4556 -128.4556 0.0071251057 0.1459313 0.031915385 -0.15647137 -128.4556 0 738200 -128.4556 -128.4556 0.029272251 -0.026659289 0.090578792 0.023897249 -128.4556 0 738300 -128.4556 -128.4556 0.024742819 0.04448179 0.0041966056 0.02555006 -128.4556 0 738400 -128.4556 -128.4556 0.007548969 0.0081279567 0.010491429 0.0040275218 -128.4556 0 738500 -128.4556 -128.4556 6.5158798e-05 0.00030179585 -4.4716254e-05 -6.1603205e-05 -128.4556 0 738600 -128.4556 -128.4556 2.443376e-05 5.94111e-05 -2.5063476e-06 1.6396527e-05 -128.4556 0 738693 -128.4556 -128.4556 -1.8117365e-07 8.5774291e-08 8.4727327e-07 -1.4765685e-06 -128.4556 0 Loop time of 3.00859 on 1 procs for 984 steps with 116 atoms 57.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.453931135 -128.455599982 -128.455599982 Force two-norm initial, final = 0.563169 1.01223e-08 Force max component initial, final = 0.550835 4.14674e-09 Final line search alpha, max atom move = 1 4.14674e-09 Iterations, force evaluations = 984 1968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1575 | 2.1575 | 2.1575 | 0.0 | 71.71 Neigh | 0.39949 | 0.39949 | 0.39949 | 0.0 | 13.28 Comm | 0.12538 | 0.12538 | 0.12538 | 0.0 | 4.17 Output | 0.00040245 | 0.00040245 | 0.00040245 | 0.0 | 0.01 Modify | 0.0019984 | 0.0019984 | 0.0019984 | 0.0 | 0.07 Other | | 0.3238 | | | 10.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48199 ave 48199 max 48199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48199 Ave neighs/atom = 415.509 Neighbor list builds = 170 Dangerous builds = 111 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 738693 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 738693 -128.49548 -128.49548 -77.502508 19.482965 -3.9319203 -248.05857 -128.49548 0 738700 -128.49729 -128.49729 -9.8147623 -11.302501 -11.461614 -6.6801718 -128.49729 0 738800 -128.49822 -128.49822 5.2527789 3.2019818 9.0202615 3.5360935 -128.49822 0 738900 -128.49823 -128.49823 0.16840767 -0.38155794 0.31166819 0.57511275 -128.49823 0 739000 -128.49823 -128.49823 -0.13168924 -0.23822886 0.13360545 -0.29044431 -128.49823 0 739100 -128.49823 -128.49823 0.00016099109 -0.021246326 0.044884677 -0.023155378 -128.49823 0 739200 -128.49823 -128.49823 0.0057133223 0.011615654 -0.0026615403 0.0081858529 -128.49823 0 739300 -128.49823 -128.49823 0.0031262799 -0.0032668648 0.0076185158 0.0050271888 -128.49823 0 739400 -128.49823 -128.49823 -0.00010760384 -0.00014094444 -0.00015928707 -2.2580001e-05 -128.49823 0 739500 -128.49823 -128.49823 -4.6764218e-07 -5.5909659e-07 -4.5645798e-07 -3.8737197e-07 -128.49823 0 739523 -128.49823 -128.49823 4.0450092e-07 9.1040961e-08 6.5267131e-07 4.6979049e-07 -128.49823 0 Loop time of 1.6981 on 1 procs for 830 steps with 116 atoms 74.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.495475253 -128.498230602 -128.498230602 Force two-norm initial, final = 0.712138 2.27369e-09 Force max component initial, final = 0.696468 1.83196e-09 Final line search alpha, max atom move = 1 1.83196e-09 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3305 | 1.3305 | 1.3305 | 0.0 | 78.35 Neigh | 0.13504 | 0.13504 | 0.13504 | 0.0 | 7.95 Comm | 0.056352 | 0.056352 | 0.056352 | 0.0 | 3.32 Output | 0.00042272 | 0.00042272 | 0.00042272 | 0.0 | 0.02 Modify | 0.0013773 | 0.0013773 | 0.0013773 | 0.0 | 0.08 Other | | 0.1744 | | | 10.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48263 ave 48263 max 48263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48263 Ave neighs/atom = 416.06 Neighbor list builds = 107 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 739523 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 739523 -128.54722 -128.54722 -94.579596 20.790914 -4.910987 -299.61872 -128.54722 0 739600 -128.55124 -128.55124 -0.47166277 1.9031127 -1.1085641 -2.2095369 -128.55124 0 739700 -128.55131 -128.55131 0.066430815 -0.075531158 -0.020271584 0.29509519 -128.55131 0 739800 -128.55131 -128.55131 0.2414005 0.29853905 0.57780499 -0.15214256 -128.55131 0 739900 -128.55131 -128.55131 -0.32521099 -0.48713434 -0.18584619 -0.30265243 -128.55131 0 740000 -128.55131 -128.55131 -0.0017632847 0.0029401731 -0.021355837 0.013125809 -128.55131 0 740100 -128.55131 -128.55131 0.011745656 0.020217947 0.0010937804 0.01392524 -128.55131 0 740200 -128.55131 -128.55131 0.0082644135 0.012150244 0.0068501825 0.0057928136 -128.55131 0 740300 -128.55131 -128.55131 3.6193135e-06 -7.7157751e-06 -1.4595953e-05 3.3169668e-05 -128.55131 0 740335 -128.55131 -128.55131 -4.2534685e-06 -0.0001502897 6.1938723e-05 7.5590569e-05 -128.55131 0 Loop time of 1.64529 on 1 procs for 812 steps with 116 atoms 77.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.547218364 -128.551312683 -128.551312683 Force two-norm initial, final = 0.8596 5.04613e-07 Force max component initial, final = 0.840964 4.2165e-07 Final line search alpha, max atom move = 1 4.2165e-07 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2907 | 1.2907 | 1.2907 | 0.0 | 78.45 Neigh | 0.13167 | 0.13167 | 0.13167 | 0.0 | 8.00 Comm | 0.090362 | 0.090362 | 0.090362 | 0.0 | 5.49 Output | 0.00041771 | 0.00041771 | 0.00041771 | 0.0 | 0.03 Modify | 0.0012844 | 0.0012844 | 0.0012844 | 0.0 | 0.08 Other | | 0.1309 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48311 ave 48311 max 48311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48311 Ave neighs/atom = 416.474 Neighbor list builds = 103 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 740335 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 740335 -128.60949 -128.60949 -112.11871 19.475075 -5.0188958 -350.81229 -128.60949 0 740400 -128.61508 -128.61508 -19.449054 -18.350319 -30.411281 -9.5855611 -128.61508 0 740500 -128.61519 -128.61519 -5.4116587 -6.4944316 6.3961195 -16.136664 -128.61519 0 740600 -128.6152 -128.6152 0.017611555 0.12907131 -0.098342995 0.022106354 -128.6152 0 740700 -128.6152 -128.6152 -0.29405993 -0.80360709 -0.87609035 0.79751765 -128.6152 0 740800 -128.6152 -128.6152 -0.1282754 -0.21540048 -0.049254112 -0.12017161 -128.6152 0 740900 -128.6152 -128.6152 -0.001673123 -0.0026045487 -0.0037185411 0.0013037209 -128.6152 0 741000 -128.6152 -128.6152 -2.9190011e-05 -7.306284e-05 4.5917492e-05 -6.0424685e-05 -128.6152 0 741100 -128.6152 -128.6152 -1.7966235e-07 -3.1693578e-07 -3.7860784e-08 -1.8419048e-07 -128.6152 0 741139 -128.6152 -128.6152 -3.00233e-09 -3.1837177e-09 -5.1416481e-09 -6.816242e-10 -128.6152 0 Loop time of 1.93644 on 1 procs for 804 steps with 116 atoms 69.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.609493573 -128.61519766 -128.61519766 Force two-norm initial, final = 1.0054 3.52836e-11 Force max component initial, final = 0.984275 1.44202e-11 Final line search alpha, max atom move = 1 1.44202e-11 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4403 | 1.4403 | 1.4403 | 0.0 | 74.38 Neigh | 0.20828 | 0.20828 | 0.20828 | 0.0 | 10.76 Comm | 0.078415 | 0.078415 | 0.078415 | 0.0 | 4.05 Output | 0.00042915 | 0.00042915 | 0.00042915 | 0.0 | 0.02 Modify | 0.0013916 | 0.0013916 | 0.0013916 | 0.0 | 0.07 Other | | 0.2076 | | | 10.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48319 ave 48319 max 48319 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48319 Ave neighs/atom = 416.543 Neighbor list builds = 139 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 741139 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 741139 -128.68249 -128.68249 -128.21931 15.488448 -3.5449959 -396.60139 -128.68249 0 741200 -128.68969 -128.68969 9.5247754 17.581374 20.30794 -9.3149876 -128.68969 0 741300 -128.68995 -128.68995 1.9936084 4.1723871 -1.509538 3.317976 -128.68995 0 741400 -128.68996 -128.68996 0.10088843 0.035583097 0.96947657 -0.70239437 -128.68996 0 741500 -128.68997 -128.68997 0.021477801 0.019767838 0.046492533 -0.0018269662 -128.68997 0 741600 -128.68997 -128.68997 0.00015963928 0.0038280272 -0.0030300083 -0.00031910103 -128.68997 0 741700 -128.68997 -128.68997 -0.00030494862 -0.00043777156 -9.0945343e-05 -0.00038612897 -128.68997 0 741800 -128.68997 -128.68997 -1.1987221e-05 -6.2785518e-06 -1.5769667e-05 -1.3913445e-05 -128.68997 0 741900 -128.68997 -128.68997 -6.9755756e-07 -8.8131441e-07 -7.0216136e-07 -5.0919689e-07 -128.68997 0 742000 -128.68997 -128.68997 4.2427573e-09 -2.5175642e-08 7.3738438e-09 3.053007e-08 -128.68997 0 742100 -128.68997 -128.68997 7.7559771e-09 9.6075084e-09 -5.3567874e-09 1.901721e-08 -128.68997 0 742170 -128.68997 -128.68997 1.2587016e-08 2.3568239e-08 6.9380132e-09 7.2547949e-09 -128.68997 0 Loop time of 2.56265 on 1 procs for 1031 steps with 116 atoms 65.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.682486212 -128.689966375 -128.689966375 Force two-norm initial, final = 1.13571 7.53513e-11 Force max component initial, final = 1.11224 6.60569e-11 Final line search alpha, max atom move = 1 6.60569e-11 Iterations, force evaluations = 1031 2062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8724 | 1.8724 | 1.8724 | 0.0 | 73.06 Neigh | 0.29279 | 0.29279 | 0.29279 | 0.0 | 11.43 Comm | 0.13224 | 0.13224 | 0.13224 | 0.0 | 5.16 Output | 0.00045681 | 0.00045681 | 0.00045681 | 0.0 | 0.02 Modify | 0.0016932 | 0.0016932 | 0.0016932 | 0.0 | 0.07 Other | | 0.2631 | | | 10.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48375 ave 48375 max 48375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48375 Ave neighs/atom = 417.026 Neighbor list builds = 177 Dangerous builds = 135 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 742170 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 742170 -128.76589 -128.76589 -141.29479 11.783156 -0.85575072 -434.81178 -128.76589 0 742200 -128.77409 -128.77409 8.1932798 -14.749183 38.287348 1.0416741 -128.77409 0 742300 -128.77503 -128.77503 -2.8215437 -4.6751438 -4.8006606 1.0111733 -128.77503 0 742400 -128.77512 -128.77512 -0.60346389 -0.32030955 -0.89593437 -0.59414776 -128.77512 0 742500 -128.77512 -128.77512 -0.1071222 -0.048119066 0.014747877 -0.28799542 -128.77512 0 742600 -128.77512 -128.77512 0.054668193 0.059232118 0.082262702 0.022509759 -128.77512 0 742700 -128.77512 -128.77512 -0.012261017 -0.00017204015 -0.017226548 -0.019384462 -128.77512 0 742800 -128.77512 -128.77512 -0.0040495908 0.00056394938 -0.0028794104 -0.0098333115 -128.77512 0 742900 -128.77512 -128.77512 6.5863886e-07 8.1701119e-05 -9.5636326e-05 1.5911124e-05 -128.77512 0 743000 -128.77512 -128.77512 -8.3604149e-09 -3.7366515e-08 4.5250286e-08 -3.2965016e-08 -128.77512 0 743057 -128.77512 -128.77512 1.3666622e-09 -3.191397e-10 1.4710048e-09 2.9481216e-09 -128.77512 0 Loop time of 2.19958 on 1 procs for 887 steps with 116 atoms 66.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.76588982 -128.77511787 -128.77511787 Force two-norm initial, final = 1.24469 1.19505e-11 Force max component initial, final = 1.21878 8.26382e-12 Final line search alpha, max atom move = 1 8.26382e-12 Iterations, force evaluations = 887 1774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6206 | 1.6206 | 1.6206 | 0.0 | 73.68 Neigh | 0.27541 | 0.27541 | 0.27541 | 0.0 | 12.52 Comm | 0.067258 | 0.067258 | 0.067258 | 0.0 | 3.06 Output | 0.00049591 | 0.00049591 | 0.00049591 | 0.0 | 0.02 Modify | 0.0014431 | 0.0014431 | 0.0014431 | 0.0 | 0.07 Other | | 0.2343 | | | 10.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48379 ave 48379 max 48379 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48379 Ave neighs/atom = 417.06 Neighbor list builds = 182 Dangerous builds = 131 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 743057 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 743057 -128.85803 -128.85803 -153.47065 2.2952452 2.4780471 -465.18524 -128.85803 0 743100 -128.86797 -128.86797 -0.099372852 -1.2441295 6.1904398 -5.2444288 -128.86797 0 743200 -128.86866 -128.86866 -0.82455177 -0.71688779 -1.5863079 -0.1704596 -128.86866 0 743300 -128.86867 -128.86867 -0.36822175 -0.44901819 -0.72245972 0.066812668 -128.86867 0 743400 -128.86867 -128.86867 -0.27278446 -0.41326496 -0.12219008 -0.28289835 -128.86867 0 743500 -128.86867 -128.86867 0.17855102 0.16427846 0.29480702 0.076567591 -128.86867 0 743600 -128.86867 -128.86867 0.085666535 0.18225661 -0.11937525 0.19411825 -128.86867 0 743700 -128.86867 -128.86867 0.10582131 0.024850436 0.11546081 0.17715268 -128.86867 0 743800 -128.86867 -128.86867 -0.058633929 0.12963799 -0.24728894 -0.05825084 -128.86867 0 743900 -128.86867 -128.86867 -0.011536373 9.8257239e-05 -0.016153657 -0.01855372 -128.86867 0 744000 -128.86867 -128.86867 -0.0042812023 -0.0076229506 -0.00054524014 -0.0046754162 -128.86867 0 744041 -128.86867 -128.86867 9.4234878e-05 0.00016953919 0.00011228929 8.7615116e-07 -128.86867 0 Loop time of 2.91239 on 1 procs for 984 steps with 116 atoms 57.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.858028192 -128.868671017 -128.868671017 Force two-norm initial, final = 1.33084 1.9861e-06 Force max component initial, final = 1.30319 4.74627e-07 Final line search alpha, max atom move = 1 4.74627e-07 Iterations, force evaluations = 984 1968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1541 | 2.1541 | 2.1541 | 0.0 | 73.96 Neigh | 0.28197 | 0.28197 | 0.28197 | 0.0 | 9.68 Comm | 0.092873 | 0.092873 | 0.092873 | 0.0 | 3.19 Output | 0.00058961 | 0.00058961 | 0.00058961 | 0.0 | 0.02 Modify | 0.001894 | 0.001894 | 0.001894 | 0.0 | 0.07 Other | | 0.3809 | | | 13.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48371 ave 48371 max 48371 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48371 Ave neighs/atom = 416.991 Neighbor list builds = 125 Dangerous builds = 90 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 744041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 744041 -128.95518 -128.95518 -158.47939 -13.316176 6.3843682 -468.50637 -128.95518 0 744100 -128.96597 -128.96597 -6.5121695 -10.508233 -3.9919407 -5.0363353 -128.96597 0 744200 -128.96628 -128.96628 1.0771183 2.104838 0.48215634 0.64436049 -128.96628 0 744300 -128.9663 -128.9663 1.7025518 -0.76689569 2.5704778 3.3040733 -128.9663 0 744400 -128.9663 -128.9663 -0.10252829 -0.22382554 -0.039137806 -0.044621521 -128.9663 0 744500 -128.9663 -128.9663 0.10031999 0.21367275 0.10469102 -0.017403802 -128.9663 0 744600 -128.9663 -128.9663 0.001356811 -0.011131448 0.0055179663 0.0096839144 -128.9663 0 744700 -128.9663 -128.9663 0.0026448903 0.043772599 0.057488047 -0.093325975 -128.9663 0 744800 -128.9663 -128.9663 -6.0893492e-05 0.00075058731 -0.0004864362 -0.00044683158 -128.9663 0 744827 -128.9663 -128.9663 -0.001162677 -0.00068515367 -0.0014912881 -0.0013115891 -128.9663 0 Loop time of 1.93551 on 1 procs for 786 steps with 116 atoms 74.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.955180062 -128.966302343 -128.966302343 Force two-norm initial, final = 1.34141 6.03955e-06 Force max component initial, final = 1.31174 4.17315e-06 Final line search alpha, max atom move = 1 4.17315e-06 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4224 | 1.4224 | 1.4224 | 0.0 | 73.49 Neigh | 0.24268 | 0.24268 | 0.24268 | 0.0 | 12.54 Comm | 0.078467 | 0.078467 | 0.078467 | 0.0 | 4.05 Output | 0.00047183 | 0.00047183 | 0.00047183 | 0.0 | 0.02 Modify | 0.001368 | 0.001368 | 0.001368 | 0.0 | 0.07 Other | | 0.1902 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48427 ave 48427 max 48427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48427 Ave neighs/atom = 417.474 Neighbor list builds = 166 Dangerous builds = 111 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 744827 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 744827 -129.05051 -129.05051 -154.32695 -33.508797 15.039534 -444.51158 -129.05051 0 744900 -129.06032 -129.06032 -8.4173197 -10.440386 3.3743988 -18.185972 -129.06032 0 745000 -129.06056 -129.06056 -0.1629032 1.1527253 4.3738616 -6.0152966 -129.06056 0 745100 -129.0606 -129.0606 0.14857541 0.26062724 -0.47450797 0.65960697 -129.0606 0 745200 -129.0606 -129.0606 -0.084110838 0.18214091 -0.065814141 -0.36865928 -129.0606 0 745300 -129.0606 -129.0606 -0.14255961 -0.070207322 -0.31918052 -0.038290998 -129.0606 0 745400 -129.0606 -129.0606 0.059926221 0.070227686 0.013209477 0.096341502 -129.0606 0 745500 -129.0606 -129.0606 0.050215287 0.13324797 -0.071160904 0.088558798 -129.0606 0 745600 -129.0606 -129.0606 0.0018075865 0.063178524 -0.11109594 0.053340176 -129.0606 0 745700 -129.0606 -129.0606 -0.010216747 -0.0099280136 -0.051217718 0.030495491 -129.0606 0 745800 -129.0606 -129.0606 -0.00070208813 0.001875525 0.0020394642 -0.0060212536 -129.0606 0 745900 -129.0606 -129.0606 0.00099955468 0.00081082511 -0.0018815303 0.0040693692 -129.0606 0 746000 -129.0606 -129.0606 -0.00031980705 4.5740878e-05 -0.00023365014 -0.00077151189 -129.0606 0 746100 -129.0606 -129.0606 -2.4237639e-05 -5.9174793e-05 -3.1285291e-05 1.7747167e-05 -129.0606 0 746200 -129.0606 -129.0606 -3.9685332e-07 -6.3023256e-07 -1.0216214e-06 4.6129403e-07 -129.0606 0 746264 -129.0606 -129.0606 -1.5066026e-07 -4.1948173e-08 -3.830605e-07 -2.6972109e-08 -129.0606 0 Loop time of 3.60147 on 1 procs for 1437 steps with 116 atoms 67.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.05050822 -129.060602876 -129.060602876 Force two-norm initial, final = 1.27622 1.08579e-09 Force max component initial, final = 1.24384 1.07133e-09 Final line search alpha, max atom move = 1 1.07133e-09 Iterations, force evaluations = 1437 2874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8086 | 2.8086 | 2.8086 | 0.0 | 77.98 Neigh | 0.26193 | 0.26193 | 0.26193 | 0.0 | 7.27 Comm | 0.1839 | 0.1839 | 0.1839 | 0.0 | 5.11 Output | 0.00059724 | 0.00059724 | 0.00059724 | 0.0 | 0.02 Modify | 0.0025682 | 0.0025682 | 0.0025682 | 0.0 | 0.07 Other | | 0.3439 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48476 ave 48476 max 48476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48476 Ave neighs/atom = 417.897 Neighbor list builds = 176 Dangerous builds = 122 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 746264 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 746264 -129.13365 -129.13365 -131.35302 -53.389219 31.897001 -372.56683 -129.13365 0 746300 -129.14011 -129.14011 11.21924 23.230999 -7.4535764 17.880297 -129.14011 0 746400 -129.14075 -129.14075 -1.7054513 -4.505829 -0.96945451 0.35892956 -129.14075 0 746500 -129.14077 -129.14077 0.28135077 0.83903397 -0.21745555 0.22247388 -129.14077 0 746600 -129.14078 -129.14078 0.23145377 0.55386226 0.016033536 0.12446552 -129.14078 0 746700 -129.14078 -129.14078 0.0072401765 0.009522438 0.019254126 -0.0070560347 -129.14078 0 746800 -129.14078 -129.14078 0.00042886704 0.00050977795 0.00039823714 0.00037858602 -129.14078 0 746900 -129.14078 -129.14078 -5.4783034e-06 -6.4697268e-06 -4.8714336e-06 -5.0937497e-06 -129.14078 0 746974 -129.14078 -129.14078 -2.2710048e-07 1.8577859e-07 2.3492452e-07 -1.1020045e-06 -129.14078 0 Loop time of 1.56319 on 1 procs for 710 steps with 116 atoms 78.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.133646159 -129.140775965 -129.140775965 Force two-norm initial, final = 1.08065 4.73367e-09 Force max component initial, final = 1.04197 3.08231e-09 Final line search alpha, max atom move = 1 3.08231e-09 Iterations, force evaluations = 710 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98853 | 0.98853 | 0.98853 | 0.0 | 63.24 Neigh | 0.27251 | 0.27251 | 0.27251 | 0.0 | 17.43 Comm | 0.097595 | 0.097595 | 0.097595 | 0.0 | 6.24 Output | 0.00032997 | 0.00032997 | 0.00032997 | 0.0 | 0.02 Modify | 0.0012107 | 0.0012107 | 0.0012107 | 0.0 | 0.08 Other | | 0.203 | | | 12.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48484 ave 48484 max 48484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48484 Ave neighs/atom = 417.966 Neighbor list builds = 176 Dangerous builds = 129 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 746974 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 746974 -129.19152 -129.19152 -90.742675 -72.920567 52.65696 -251.96442 -129.19152 0 747000 -129.19437 -129.19437 -45.301082 -97.081322 -59.850897 21.028971 -129.19437 0 747100 -129.19468 -129.19468 -1.2681809 -1.5839594 4.7372655 -6.9578486 -129.19468 0 747200 -129.19474 -129.19474 0.25862711 -0.75853506 0.50055529 1.0338611 -129.19474 0 747300 -129.19474 -129.19474 -0.093095155 -0.024975496 -0.38032178 0.12601182 -129.19474 0 747400 -129.19474 -129.19474 0.0016396972 -0.060773481 0.22563145 -0.15993888 -129.19474 0 747500 -129.19474 -129.19474 0.11454019 0.021812074 0.012937331 0.30887117 -129.19474 0 747600 -129.19474 -129.19474 -0.14085496 -0.15236324 -0.08787265 -0.18232899 -129.19474 0 747700 -129.19474 -129.19474 0.0220889 -0.045971346 0.11868145 -0.0064434015 -129.19474 0 747800 -129.19474 -129.19474 0.012344682 0.063123772 -0.01014341 -0.015946317 -129.19474 0 747900 -129.19474 -129.19474 0.00028515736 -0.00039077151 -0.0001994384 0.001445682 -129.19474 0 747910 -129.19474 -129.19474 0.00036218338 0.00046413582 -0.00030154878 0.0009239631 -129.19474 0 Loop time of 2.64468 on 1 procs for 936 steps with 116 atoms 57.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.191523253 -129.194742845 -129.194742845 Force two-norm initial, final = 0.764023 4.82496e-06 Force max component initial, final = 0.704378 2.58316e-06 Final line search alpha, max atom move = 1 2.58316e-06 Iterations, force evaluations = 936 1872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9551 | 1.9551 | 1.9551 | 0.0 | 73.92 Neigh | 0.34111 | 0.34111 | 0.34111 | 0.0 | 12.90 Comm | 0.12308 | 0.12308 | 0.12308 | 0.0 | 4.65 Output | 0.00039244 | 0.00039244 | 0.00039244 | 0.0 | 0.01 Modify | 0.0016234 | 0.0016234 | 0.0016234 | 0.0 | 0.06 Other | | 0.2234 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48484 ave 48484 max 48484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48484 Ave neighs/atom = 417.966 Neighbor list builds = 172 Dangerous builds = 111 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 747910 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 747910 -129.21439 -129.21439 -36.148614 -89.602836 75.804327 -94.647332 -129.21439 0 748000 -129.21485 -129.21485 -6.4955844 -4.8955742 -8.9356075 -5.6555716 -129.21485 0 748100 -129.21486 -129.21486 0.0083327608 -0.0067320196 0.0082591229 0.023471179 -129.21486 0 748200 -129.21486 -129.21486 0.086355094 0.010645596 0.1187869 0.12963279 -129.21486 0 748300 -129.21486 -129.21486 -0.0017302111 -0.0051409962 0.00089435525 -0.00094399226 -129.21486 0 748400 -129.21486 -129.21486 0.0012948732 0.0005920034 0.0016122293 0.0016803869 -129.21486 0 748500 -129.21486 -129.21486 8.0292708e-06 -2.479476e-05 3.5523707e-05 1.3358865e-05 -129.21486 0 748600 -129.21486 -129.21486 -1.9595646e-07 -6.0685429e-07 2.9760481e-07 -2.7861991e-07 -129.21486 0 748700 -129.21486 -129.21486 -1.9172335e-08 5.3275596e-08 -4.5901299e-08 -6.4891301e-08 -129.21486 0 748731 -129.21486 -129.21486 3.4546888e-09 6.0773409e-09 3.3305751e-09 9.5615039e-10 -129.21486 0 Loop time of 1.82944 on 1 procs for 821 steps with 116 atoms 67.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.214389794 -129.214859617 -129.214859617 Force two-norm initial, final = 0.425477 2.03052e-11 Force max component initial, final = 0.264517 1.69855e-11 Final line search alpha, max atom move = 1 1.69855e-11 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4267 | 1.4267 | 1.4267 | 0.0 | 77.99 Neigh | 0.071479 | 0.071479 | 0.071479 | 0.0 | 3.91 Comm | 0.10446 | 0.10446 | 0.10446 | 0.0 | 5.71 Output | 0.00047445 | 0.00047445 | 0.00047445 | 0.0 | 0.03 Modify | 0.0014915 | 0.0014915 | 0.0014915 | 0.0 | 0.08 Other | | 0.2248 | | | 12.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48460 ave 48460 max 48460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48460 Ave neighs/atom = 417.759 Neighbor list builds = 44 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 748731 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 748731 -129.20196 -129.20196 19.24561 -97.312366 92.77736 62.271835 -129.20196 0 748800 -129.20221 -129.20221 1.5603356 1.5481941 1.491209 1.6416037 -129.20221 0 748900 -129.20221 -129.20221 0.010408705 0.00021968605 -0.006385558 0.037391986 -129.20221 0 749000 -129.20221 -129.20221 0.12661488 0.096655142 0.095637286 0.1875522 -129.20221 0 749100 -129.20221 -129.20221 -0.011429459 0.00099069532 -0.01744485 -0.017834221 -129.20221 0 749200 -129.20221 -129.20221 -0.00010192771 0.0023321337 -0.0015852915 -0.0010526253 -129.20221 0 749300 -129.20221 -129.20221 1.6887314e-07 1.4755962e-06 7.4369598e-07 -1.7126727e-06 -129.20221 0 749400 -129.20221 -129.20221 1.3156621e-08 8.2095905e-10 -5.3409053e-09 4.398981e-08 -129.20221 0 749451 -129.20221 -129.20221 -3.3843359e-09 -2.8084661e-09 -3.419944e-09 -3.9245976e-09 -129.20221 0 Loop time of 1.56957 on 1 procs for 720 steps with 116 atoms 72.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.201961256 -129.202213414 -129.202213414 Force two-norm initial, final = 0.416117 2.23023e-11 Force max component initial, final = 0.271937 1.09669e-11 Final line search alpha, max atom move = 1 1.09669e-11 Iterations, force evaluations = 720 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2092 | 1.2092 | 1.2092 | 0.0 | 77.04 Neigh | 0.11287 | 0.11287 | 0.11287 | 0.0 | 7.19 Comm | 0.065957 | 0.065957 | 0.065957 | 0.0 | 4.20 Output | 0.00035548 | 0.00035548 | 0.00035548 | 0.0 | 0.02 Modify | 0.0011437 | 0.0011437 | 0.0011437 | 0.0 | 0.07 Other | | 0.18 | | | 11.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48524 ave 48524 max 48524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48524 Ave neighs/atom = 418.31 Neighbor list builds = 54 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 749451 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 749451 -129.16378 -129.16378 66.677425 -91.519746 100.23906 191.31296 -129.16378 0 749500 -129.16536 -129.16536 -8.1474752 -22.370142 -2.6785934 0.60630941 -129.16536 0 749600 -129.16545 -129.16545 -1.8710843 -2.0217178 -3.1731965 -0.41833844 -129.16545 0 749700 -129.16546 -129.16546 -1.0288038 0.50585528 -1.877163 -1.7151035 -129.16546 0 749800 -129.16546 -129.16546 -0.41231716 -0.015167525 -0.96320767 -0.25857628 -129.16546 0 749900 -129.16546 -129.16546 -0.012396066 -0.0823651 -0.015445094 0.060621995 -129.16546 0 750000 -129.16546 -129.16546 0.085186209 0.11088904 0.056127271 0.088542311 -129.16546 0 750100 -129.16546 -129.16546 0.15219562 0.12672416 0.20090178 0.12896093 -129.16546 0 750200 -129.16546 -129.16546 0.046152341 0.065125422 -0.027369942 0.10070154 -129.16546 0 750300 -129.16546 -129.16546 -0.00043478169 -0.00050271629 -0.0028590025 0.0020573738 -129.16546 0 750400 -129.16546 -129.16546 0.00012523952 0.00014906421 0.00010164933 0.00012500501 -129.16546 0 750500 -129.16546 -129.16546 -5.2542104e-07 1.8004875e-06 -8.8862429e-07 -2.4881263e-06 -129.16546 0 750600 -129.16546 -129.16546 -2.8986413e-10 -1.3091594e-09 1.9983764e-09 -1.5588093e-09 -129.16546 0 750623 -129.16546 -129.16546 2.5334466e-10 5.9753789e-10 9.1779121e-10 -7.5529511e-10 -129.16546 0 Loop time of 3.22721 on 1 procs for 1172 steps with 116 atoms 60.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.163777263 -129.165462197 -129.165462197 Force two-norm initial, final = 0.666348 8.96755e-12 Force max component initial, final = 0.534648 2.56494e-12 Final line search alpha, max atom move = 1 2.56494e-12 Iterations, force evaluations = 1172 2344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5833 | 2.5833 | 2.5833 | 0.0 | 80.05 Neigh | 0.18 | 0.18 | 0.18 | 0.0 | 5.58 Comm | 0.18013 | 0.18013 | 0.18013 | 0.0 | 5.58 Output | 0.00058508 | 0.00058508 | 0.00058508 | 0.0 | 0.02 Modify | 0.0021732 | 0.0021732 | 0.0021732 | 0.0 | 0.07 Other | | 0.281 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48520 ave 48520 max 48520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48520 Ave neighs/atom = 418.276 Neighbor list builds = 165 Dangerous builds = 114 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 750623 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 750623 -129.11301 -129.11301 93.728498 -81.587691 97.408787 265.3644 -129.11301 0 750700 -129.11597 -129.11597 -4.0870187 -1.1531031 6.3322002 -17.440153 -129.11597 0 750800 -129.11603 -129.11603 0.017534047 0.029148214 0.023359043 9.4884778e-05 -129.11603 0 750900 -129.11603 -129.11603 0.043592986 0.060140931 -0.019133545 0.089771573 -129.11603 0 751000 -129.11603 -129.11603 -0.00070090011 -0.00041875193 -0.0020517025 0.00036775406 -129.11603 0 751100 -129.11603 -129.11603 -0.001678066 0.0036676418 -0.007453093 -0.0012487468 -129.11603 0 751200 -129.11603 -129.11603 -0.00021174216 -0.0041073238 0.0018898704 0.001582227 -129.11603 0 751222 -129.11603 -129.11603 -0.00015320361 -0.0013463811 0.0019657634 -0.0010789931 -129.11603 0 Loop time of 1.45028 on 1 procs for 599 steps with 116 atoms 68.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.113012257 -129.11603263 -129.11603263 Force two-norm initial, final = 0.838323 8.44103e-06 Force max component initial, final = 0.74173 5.49534e-06 Final line search alpha, max atom move = 1 5.49534e-06 Iterations, force evaluations = 599 1198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0962 | 1.0962 | 1.0962 | 0.0 | 75.59 Neigh | 0.15965 | 0.15965 | 0.15965 | 0.0 | 11.01 Comm | 0.059535 | 0.059535 | 0.059535 | 0.0 | 4.11 Output | 0.00032282 | 0.00032282 | 0.00032282 | 0.0 | 0.02 Modify | 0.0011005 | 0.0011005 | 0.0011005 | 0.0 | 0.08 Other | | 0.1334 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48464 ave 48464 max 48464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48464 Ave neighs/atom = 417.793 Neighbor list builds = 89 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 751222 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 751222 -129.06019 -129.06019 100.51486 -70.172005 88.726678 282.98989 -129.06019 0 751300 -129.06352 -129.06352 -0.18506952 -5.8103482 7.0850429 -1.8299033 -129.06352 0 751400 -129.06358 -129.06358 -0.70424808 -0.45486928 -1.4343625 -0.22351241 -129.06358 0 751500 -129.06359 -129.06359 0.072134831 0.15233136 0.10165546 -0.037582327 -129.06359 0 751600 -129.06359 -129.06359 0.0077419567 -0.022699111 0.029538787 0.016386194 -129.06359 0 751700 -129.06359 -129.06359 0.0019162415 0.0046655275 0.0028243056 -0.0017411086 -129.06359 0 751800 -129.06359 -129.06359 0.0094460527 0.015769016 0.026305309 -0.013736168 -129.06359 0 751900 -129.06359 -129.06359 0.00017687565 2.2516869e-05 -0.00060865251 0.0011167626 -129.06359 0 752000 -129.06359 -129.06359 -7.3614202e-06 -3.9563099e-05 -2.596389e-05 4.3442728e-05 -129.06359 0 752100 -129.06359 -129.06359 5.0176598e-09 3.0765645e-08 4.5794492e-08 -6.1507157e-08 -129.06359 0 752135 -129.06359 -129.06359 6.9212522e-08 -4.498576e-09 1.388434e-07 7.3292742e-08 -129.06359 0 Loop time of 2.64701 on 1 procs for 913 steps with 116 atoms 55.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.060185569 -129.063585236 -129.063585236 Force two-norm initial, final = 0.869586 4.39856e-10 Force max component initial, final = 0.791201 3.88266e-10 Final line search alpha, max atom move = 1 3.88266e-10 Iterations, force evaluations = 913 1826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1495 | 2.1495 | 2.1495 | 0.0 | 81.20 Neigh | 0.12605 | 0.12605 | 0.12605 | 0.0 | 4.76 Comm | 0.082073 | 0.082073 | 0.082073 | 0.0 | 3.10 Output | 0.00046396 | 0.00046396 | 0.00046396 | 0.0 | 0.02 Modify | 0.0016465 | 0.0016465 | 0.0016465 | 0.0 | 0.06 Other | | 0.2873 | | | 10.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48472 ave 48472 max 48472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48472 Ave neighs/atom = 417.862 Neighbor list builds = 99 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 752135 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 752135 -129.01169 -129.01169 93.781291 -58.483846 75.072037 264.75568 -129.01169 0 752200 -129.0145 -129.0145 12.410193 36.458262 -12.492281 13.264598 -129.0145 0 752300 -129.01465 -129.01465 0.6208384 1.6385838 1.4499972 -1.2260658 -129.01465 0 752400 -129.01465 -129.01465 0.56370235 0.13519285 1.1953533 0.36056092 -129.01465 0 752500 -129.01465 -129.01465 -0.14121138 -0.39100356 0.24919215 -0.28182271 -129.01465 0 752600 -129.01465 -129.01465 0.029262799 0.11007331 -0.019693257 -0.0025916569 -129.01465 0 752700 -129.01465 -129.01465 0.062263081 -0.0404591 0.17277817 0.054470171 -129.01465 0 752800 -129.01465 -129.01465 -0.13017557 -0.11101412 -0.15125266 -0.12825992 -129.01465 0 752900 -129.01465 -129.01465 -0.025815081 -0.028608833 -0.022225138 -0.026611271 -129.01465 0 752936 -129.01465 -129.01465 0.00075497378 0.0017246953 0.0014157515 -0.00087552549 -129.01465 0 Loop time of 2.22929 on 1 procs for 801 steps with 116 atoms 61.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.011691852 -129.014654252 -129.014654252 Force two-norm initial, final = 0.803306 1.5986e-05 Force max component initial, final = 0.740434 4.82521e-06 Final line search alpha, max atom move = 1 4.82521e-06 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6427 | 1.6427 | 1.6427 | 0.0 | 73.69 Neigh | 0.21752 | 0.21752 | 0.21752 | 0.0 | 9.76 Comm | 0.10572 | 0.10572 | 0.10572 | 0.0 | 4.74 Output | 0.00042319 | 0.00042319 | 0.00042319 | 0.0 | 0.02 Modify | 0.0014679 | 0.0014679 | 0.0014679 | 0.0 | 0.07 Other | | 0.2615 | | | 11.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48400 ave 48400 max 48400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48400 Ave neighs/atom = 417.241 Neighbor list builds = 144 Dangerous builds = 88 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 752936 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 752936 -128.97089 -128.97089 79.533241 -46.651562 59.518731 225.73255 -128.97089 0 753000 -128.97292 -128.97292 -4.236902 -4.9327351 -0.86943412 -6.9085369 -128.97292 0 753100 -128.97304 -128.97304 0.48280185 0.47830182 0.90185408 0.068249648 -128.97304 0 753200 -128.97304 -128.97304 0.066056093 0.23981966 -0.16709932 0.12544794 -128.97304 0 753300 -128.97304 -128.97304 -0.014324896 -0.070310629 0.050514204 -0.023178264 -128.97304 0 753400 -128.97304 -128.97304 -0.00059823525 -0.0032423118 0.00033261886 0.0011149872 -128.97304 0 753500 -128.97304 -128.97304 0.0026056512 0.007685489 -0.0009276609 0.0010591254 -128.97304 0 753600 -128.97304 -128.97304 -0.00062593742 -0.0010527968 -0.0002626509 -0.00056236451 -128.97304 0 753700 -128.97304 -128.97304 -3.491071e-05 -2.874797e-05 -4.0780233e-05 -3.5203927e-05 -128.97304 0 753800 -128.97304 -128.97304 -2.3133413e-08 5.0949444e-08 -5.7503263e-08 -6.2846421e-08 -128.97304 0 753812 -128.97304 -128.97304 1.1689842e-07 1.466152e-07 1.1330532e-07 9.0774737e-08 -128.97304 0 Loop time of 2.30331 on 1 procs for 876 steps with 116 atoms 61.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.970889416 -128.973038982 -128.973038982 Force two-norm initial, final = 0.679913 5.94435e-10 Force max component initial, final = 0.631471 4.10272e-10 Final line search alpha, max atom move = 1 4.10272e-10 Iterations, force evaluations = 876 1751 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7144 | 1.7144 | 1.7144 | 0.0 | 74.43 Neigh | 0.24367 | 0.24367 | 0.24367 | 0.0 | 10.58 Comm | 0.086013 | 0.086013 | 0.086013 | 0.0 | 3.73 Output | 0.00040364 | 0.00040364 | 0.00040364 | 0.0 | 0.02 Modify | 0.011842 | 0.011842 | 0.011842 | 0.0 | 0.51 Other | | 0.2469 | | | 10.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48408 ave 48408 max 48408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48408 Ave neighs/atom = 417.31 Neighbor list builds = 132 Dangerous builds = 88 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 753812 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 753812 -128.93964 -128.93964 63.888599 -30.930126 45.841741 176.75418 -128.93964 0 753900 -128.94093 -128.94093 0.67332442 0.91601162 0.66737363 0.43658801 -128.94093 0 754000 -128.94095 -128.94095 0.24030649 0.2235342 0.16843887 0.32894641 -128.94095 0 754100 -128.94095 -128.94095 0.15560251 -0.027337753 0.37706733 0.11707795 -128.94095 0 754200 -128.94095 -128.94095 -0.027220722 -0.020231309 -0.023318127 -0.038112731 -128.94095 0 754300 -128.94095 -128.94095 0.0082215979 0.091942739 -0.05353929 -0.013738654 -128.94095 0 754400 -128.94095 -128.94095 0.0016689246 0.0045732096 0.0031936793 -0.0027601152 -128.94095 0 754500 -128.94095 -128.94095 0.0004628156 0.00031410707 0.00068101569 0.00039332405 -128.94095 0 754600 -128.94095 -128.94095 -3.2799436e-07 -3.248769e-07 -3.0895185e-07 -3.5015432e-07 -128.94095 0 754658 -128.94095 -128.94095 -1.3710054e-09 -1.343501e-09 -1.3365399e-09 -1.4329752e-09 -128.94095 0 Loop time of 1.43747 on 1 procs for 846 steps with 116 atoms 92.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.93964424 -128.940947071 -128.940947071 Force two-norm initial, final = 0.52882 8.78818e-12 Force max component initial, final = 0.494574 4.00953e-12 Final line search alpha, max atom move = 1 4.00953e-12 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1102 | 1.1102 | 1.1102 | 0.0 | 77.24 Neigh | 0.10069 | 0.10069 | 0.10069 | 0.0 | 7.00 Comm | 0.083314 | 0.083314 | 0.083314 | 0.0 | 5.80 Output | 0.00037956 | 0.00037956 | 0.00037956 | 0.0 | 0.03 Modify | 0.0014727 | 0.0014727 | 0.0014727 | 0.0 | 0.10 Other | | 0.1414 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48424 ave 48424 max 48424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48424 Ave neighs/atom = 417.448 Neighbor list builds = 76 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 754658 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 754658 -128.9188 -128.9188 39.857165 -24.674014 28.088826 116.15668 -128.9188 0 754700 -128.91935 -128.91935 -6.4162696 -8.5320369 -13.397686 2.6809144 -128.91935 0 754800 -128.91938 -128.91938 -0.28625403 -1.1386081 -0.28952578 0.56937176 -128.91938 0 754900 -128.91938 -128.91938 -0.010009537 -0.11423995 -0.065451316 0.14966266 -128.91938 0 755000 -128.91938 -128.91938 -0.12500566 -0.33327002 0.019464985 -0.061211929 -128.91938 0 755100 -128.91938 -128.91938 0.001283742 0.0084848159 0.00066240677 -0.0052959966 -128.91938 0 755200 -128.91938 -128.91938 -0.0026988814 -0.0032335412 -0.0032198292 -0.0016432737 -128.91938 0 755207 -128.91938 -128.91938 0.0012072657 0.0017141016 0.0019874744 -7.9778938e-05 -128.91938 0 Loop time of 1.79811 on 1 procs for 549 steps with 116 atoms 56.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.918795178 -128.919375779 -128.919375779 Force two-norm initial, final = 0.3486 1.79254e-05 Force max component initial, final = 0.32508 5.56282e-06 Final line search alpha, max atom move = 1 5.56282e-06 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3763 | 1.3763 | 1.3763 | 0.0 | 76.54 Neigh | 0.19837 | 0.19837 | 0.19837 | 0.0 | 11.03 Comm | 0.09357 | 0.09357 | 0.09357 | 0.0 | 5.20 Output | 0.00036192 | 0.00036192 | 0.00036192 | 0.0 | 0.02 Modify | 0.0010459 | 0.0010459 | 0.0010459 | 0.0 | 0.06 Other | | 0.1284 | | | 7.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48472 ave 48472 max 48472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48472 Ave neighs/atom = 417.862 Neighbor list builds = 82 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 755207 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 755207 -128.90871 -128.90871 20.335745 -10.107291 13.75095 57.363576 -128.90871 0 755300 -128.90886 -128.90886 -0.23571985 0.043003502 -1.6621145 0.91195148 -128.90886 0 755400 -128.90886 -128.90886 0.1322996 0.11197261 0.17300424 0.11192195 -128.90886 0 755500 -128.90886 -128.90886 0.090533383 0.028524752 0.10844522 0.13463018 -128.90886 0 755600 -128.90886 -128.90886 0.00476235 0.019917104 0.013105838 -0.018735892 -128.90886 0 755700 -128.90886 -128.90886 0.00019562954 0.0024490952 -0.0034691539 0.0016069474 -128.90886 0 755718 -128.90886 -128.90886 5.5418165e-05 -0.00042715661 -1.7215125e-05 0.00061062623 -128.90886 0 Loop time of 1.30515 on 1 procs for 511 steps with 116 atoms 69.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.908714067 -128.908856115 -128.908856115 Force two-norm initial, final = 0.170971 2.21588e-06 Force max component initial, final = 0.16056 1.70912e-06 Final line search alpha, max atom move = 1 1.70912e-06 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0383 | 1.0383 | 1.0383 | 0.0 | 79.55 Neigh | 0.056457 | 0.056457 | 0.056457 | 0.0 | 4.33 Comm | 0.043898 | 0.043898 | 0.043898 | 0.0 | 3.36 Output | 0.00031424 | 0.00031424 | 0.00031424 | 0.0 | 0.02 Modify | 0.0010614 | 0.0010614 | 0.0010614 | 0.0 | 0.08 Other | | 0.1651 | | | 12.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48440 ave 48440 max 48440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48440 Ave neighs/atom = 417.586 Neighbor list builds = 44 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 755718 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 755718 -128.90946 -128.90946 -0.94776187 0.50042187 -0.58209741 -2.7616101 -128.90946 0 755800 -128.90946 -128.90946 -0.029375011 -0.0058165559 -0.031954541 -0.050353937 -128.90946 0 755900 -128.90946 -128.90946 -0.0030325897 0.00077638244 -0.0024678936 -0.0074062579 -128.90946 0 755973 -128.90946 -128.90946 0.0043950527 0.0066697479 0.0082483105 -0.0017329003 -128.90946 0 Loop time of 0.401733 on 1 procs for 255 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.909458514 -128.909458814 -128.909458814 Force two-norm initial, final = 0.00816325 3.02325e-05 Force max component initial, final = 0.0077302 2.30883e-05 Final line search alpha, max atom move = 1 2.30883e-05 Iterations, force evaluations = 255 510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33353 | 0.33353 | 0.33353 | 0.0 | 83.02 Neigh | 0.002306 | 0.002306 | 0.002306 | 0.0 | 0.57 Comm | 0.018132 | 0.018132 | 0.018132 | 0.0 | 4.51 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.03 Modify | 0.00052857 | 0.00052857 | 0.00052857 | 0.0 | 0.13 Other | | 0.04713 | | | 11.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48461 ave 48461 max 48461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48461 Ave neighs/atom = 417.767 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 755973 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 755973 -128.92108 -128.92108 -21.366192 11.773426 -13.799806 -62.072197 -128.92108 0 756000 -128.92123 -128.92123 -0.39896473 -1.6023403 1.3446514 -0.93920537 -128.92123 0 756100 -128.92124 -128.92124 -1.1707591 -0.68823186 0.091168324 -2.9152137 -128.92124 0 756200 -128.92125 -128.92125 -0.11818961 -0.3398042 0.27700906 -0.2917737 -128.92125 0 756300 -128.92125 -128.92125 0.11048335 0.0070199687 0.19812318 0.12630689 -128.92125 0 756400 -128.92125 -128.92125 0.040775662 0.023692545 -0.03401004 0.13264448 -128.92125 0 756500 -128.92125 -128.92125 0.017708694 -0.020720519 0.016292359 0.057554243 -128.92125 0 756600 -128.92125 -128.92125 0.068165482 0.083954983 0.029768029 0.090773434 -128.92125 0 756700 -128.92125 -128.92125 -0.00071911062 -0.0090657112 -0.003160572 0.010068951 -128.92125 0 756800 -128.92125 -128.92125 0.00066927053 0.00083607105 0.00047787827 0.00069386228 -128.92125 0 756846 -128.92125 -128.92125 9.0070065e-06 -2.9653861e-05 5.6201002e-05 4.7387865e-07 -128.92125 0 Loop time of 2.30427 on 1 procs for 873 steps with 116 atoms 64.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.921078776 -128.921245642 -128.921245642 Force two-norm initial, final = 0.184606 1.84182e-07 Force max component initial, final = 0.17375 1.57305e-07 Final line search alpha, max atom move = 1 1.57305e-07 Iterations, force evaluations = 873 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8196 | 1.8196 | 1.8196 | 0.0 | 78.97 Neigh | 0.089837 | 0.089837 | 0.089837 | 0.0 | 3.90 Comm | 0.087002 | 0.087002 | 0.087002 | 0.0 | 3.78 Output | 0.000453 | 0.000453 | 0.000453 | 0.0 | 0.02 Modify | 0.0017891 | 0.0017891 | 0.0017891 | 0.0 | 0.08 Other | | 0.3056 | | | 13.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48493 ave 48493 max 48493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48493 Ave neighs/atom = 418.043 Neighbor list builds = 64 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 756846 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 756846 -128.94347 -128.94347 -40.485537 23.434461 -28.54745 -116.34362 -128.94347 0 756900 -128.94405 -128.94405 -9.5122793 -10.982234 -1.5270766 -16.027528 -128.94405 0 757000 -128.94408 -128.94408 1.4253235 1.4448731 3.0558455 -0.22474822 -128.94408 0 757100 -128.94409 -128.94409 0.12583806 0.017529801 0.13476053 0.22522384 -128.94409 0 757200 -128.94409 -128.94409 0.053824564 0.080296699 0.051343844 0.02983315 -128.94409 0 757300 -128.94409 -128.94409 0.0015288893 -0.013972882 0.011788821 0.0067707291 -128.94409 0 757400 -128.94409 -128.94409 0.020275363 -0.015626463 0.059043283 0.017409269 -128.94409 0 757500 -128.94409 -128.94409 0.0017951934 -0.020398577 -0.0011472763 0.026931433 -128.94409 0 757600 -128.94409 -128.94409 -0.0007928145 -0.000841427 -0.00072895114 -0.00080806537 -128.94409 0 757700 -128.94409 -128.94409 -4.9287289e-06 -6.3066796e-06 -4.0349347e-06 -4.4445723e-06 -128.94409 0 757800 -128.94409 -128.94409 -7.6363518e-08 -1.0444018e-07 -2.4937263e-08 -9.9713111e-08 -128.94409 0 757804 -128.94409 -128.94409 -7.0789483e-09 2.9448169e-08 -5.6292803e-08 5.607789e-09 -128.94409 0 Loop time of 2.43523 on 1 procs for 958 steps with 116 atoms 60.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.943472251 -128.94408676 -128.94408676 Force two-norm initial, final = 0.348617 1.80815e-10 Force max component initial, final = 0.325641 1.57543e-10 Final line search alpha, max atom move = 1 1.57543e-10 Iterations, force evaluations = 958 1916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9389 | 1.9389 | 1.9389 | 0.0 | 79.62 Neigh | 0.14659 | 0.14659 | 0.14659 | 0.0 | 6.02 Comm | 0.10378 | 0.10378 | 0.10378 | 0.0 | 4.26 Output | 0.00041175 | 0.00041175 | 0.00041175 | 0.0 | 0.02 Modify | 0.0015345 | 0.0015345 | 0.0015345 | 0.0 | 0.06 Other | | 0.244 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48493 ave 48493 max 48493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48493 Ave neighs/atom = 418.043 Neighbor list builds = 102 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 757804 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 757804 -128.9761 -128.9761 -58.689194 32.434559 -41.5336 -166.96854 -128.9761 0 757900 -128.97739 -128.97739 0.09885155 0.42207078 -0.12883341 0.0033172808 -128.97739 0 758000 -128.97739 -128.97739 0.13020335 0.2114975 0.080920291 0.098192262 -128.97739 0 758100 -128.97739 -128.97739 -0.046031295 -0.06532425 0.006515759 -0.079285395 -128.97739 0 758200 -128.97739 -128.97739 -8.1241604e-05 -4.7805314e-05 -5.2123005e-05 -0.00014379649 -128.97739 0 758203 -128.97739 -128.97739 0.00013259324 6.0845327e-05 0.00020658973 0.00013034465 -128.97739 0 Loop time of 1.11664 on 1 procs for 399 steps with 116 atoms 62.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.976097118 -128.977390119 -128.977390119 Force two-norm initial, final = 0.500085 9.80562e-07 Force max component initial, final = 0.467276 5.78063e-07 Final line search alpha, max atom move = 1 5.78063e-07 Iterations, force evaluations = 399 798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89172 | 0.89172 | 0.89172 | 0.0 | 79.86 Neigh | 0.10977 | 0.10977 | 0.10977 | 0.0 | 9.83 Comm | 0.032286 | 0.032286 | 0.032286 | 0.0 | 2.89 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.01 Modify | 0.00074768 | 0.00074768 | 0.00074768 | 0.0 | 0.07 Other | | 0.08199 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48493 ave 48493 max 48493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48493 Ave neighs/atom = 418.043 Neighbor list builds = 108 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 758203 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 758203 -129.01789 -129.01789 -73.877493 43.012143 -54.724567 -209.92006 -129.01789 0 758300 -129.01993 -129.01993 -5.292643 0.90560665 -8.9246007 -7.8589349 -129.01993 0 758400 -129.01998 -129.01998 0.0064163336 -0.78952949 0.020295757 0.78848273 -129.01998 0 758500 -129.01998 -129.01998 0.60659265 1.4249156 -0.13555184 0.53041422 -129.01998 0 758600 -129.01998 -129.01998 -0.00076994035 -0.01587247 0.0031239727 0.010438676 -129.01998 0 758700 -129.01998 -129.01998 0.037969978 0.041285597 0.063352574 0.0092717635 -129.01998 0 758800 -129.01998 -129.01998 0.11513615 0.079155496 0.13615001 0.13010295 -129.01998 0 758900 -129.01998 -129.01998 0.038167632 0.03433372 0.12685451 -0.046685334 -129.01998 0 759000 -129.01998 -129.01998 0.000271484 -0.0059727235 0.0039867324 0.0028004431 -129.01998 0 759100 -129.01998 -129.01998 0.0001660203 0.0009238473 0.0032057187 -0.0036315051 -129.01998 0 759200 -129.01998 -129.01998 6.5570772e-06 -6.9108491e-06 1.9797752e-05 6.7843284e-06 -129.01998 0 759300 -129.01998 -129.01998 -7.7519633e-06 -1.1278254e-05 -1.1051487e-05 -9.2614915e-07 -129.01998 0 759305 -129.01998 -129.01998 7.3990195e-07 9.0709207e-07 5.708566e-07 7.4175719e-07 -129.01998 0 Loop time of 2.97506 on 1 procs for 1102 steps with 116 atoms 58.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.017889881 -129.01997894 -129.01997894 Force two-norm initial, final = 0.63159 5.07845e-09 Force max component initial, final = 0.587367 2.53729e-09 Final line search alpha, max atom move = 1 2.53729e-09 Iterations, force evaluations = 1102 2204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1906 | 2.1906 | 2.1906 | 0.0 | 73.63 Neigh | 0.35841 | 0.35841 | 0.35841 | 0.0 | 12.05 Comm | 0.18291 | 0.18291 | 0.18291 | 0.0 | 6.15 Output | 0.016088 | 0.016088 | 0.016088 | 0.0 | 0.54 Modify | 0.0020268 | 0.0020268 | 0.0020268 | 0.0 | 0.07 Other | | 0.2251 | | | 7.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48525 ave 48525 max 48525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48525 Ave neighs/atom = 418.319 Neighbor list builds = 170 Dangerous builds = 114 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 759305 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 759305 -129.06688 -129.06688 -86.32023 51.615682 -68.267627 -242.30874 -129.06688 0 759400 -129.06964 -129.06964 -2.3597053 -11.185429 0.27672817 3.8295851 -129.06964 0 759500 -129.0697 -129.0697 -0.93572895 0.15406002 -1.0505099 -1.910737 -129.0697 0 759600 -129.0697 -129.0697 0.068450196 0.16343169 0.20372711 -0.16180821 -129.0697 0 759700 -129.0697 -129.0697 0.014599508 0.22225113 -0.067421751 -0.11103086 -129.0697 0 759800 -129.0697 -129.0697 0.032207951 0.025729793 0.026317868 0.044576193 -129.0697 0 759900 -129.0697 -129.0697 0.028936924 0.011275798 0.066872836 0.0086621369 -129.0697 0 760000 -129.0697 -129.0697 0.0012201191 -0.0031929329 0.0074160992 -0.00056280907 -129.0697 0 760100 -129.0697 -129.0697 0.0031753268 0.0017038174 0.0042849565 0.0035372067 -129.0697 0 760200 -129.0697 -129.0697 0.00018246131 0.0001815301 0.00015027728 0.00021557657 -129.0697 0 760300 -129.0697 -129.0697 2.0823014e-06 2.4049981e-06 2.5695409e-06 1.2723653e-06 -129.0697 0 760400 -129.0697 -129.0697 3.4589836e-08 8.8753216e-08 6.1867824e-08 -4.6851533e-08 -129.0697 0 760500 -129.0697 -129.0697 -9.5820358e-09 -1.214377e-08 -3.7906044e-09 -1.2811733e-08 -129.0697 0 760518 -129.0697 -129.0697 -7.7296816e-10 -1.0426406e-09 2.2074189e-10 -1.4970057e-09 -129.0697 0 Loop time of 3.0611 on 1 procs for 1213 steps with 116 atoms 62.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.066883434 -129.069704844 -129.069704844 Force two-norm initial, final = 0.733558 6.12174e-12 Force max component initial, final = 0.677829 4.18787e-12 Final line search alpha, max atom move = 1 4.18787e-12 Iterations, force evaluations = 1213 2426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4001 | 2.4001 | 2.4001 | 0.0 | 78.41 Neigh | 0.27337 | 0.27337 | 0.27337 | 0.0 | 8.93 Comm | 0.12714 | 0.12714 | 0.12714 | 0.0 | 4.15 Output | 0.00056887 | 0.00056887 | 0.00056887 | 0.0 | 0.02 Modify | 0.0019093 | 0.0019093 | 0.0019093 | 0.0 | 0.06 Other | | 0.258 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48541 ave 48541 max 48541 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48541 Ave neighs/atom = 418.457 Neighbor list builds = 140 Dangerous builds = 107 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 760518 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 760518 -129.11935 -129.11935 -88.829825 64.524146 -79.015582 -251.99804 -129.11935 0 760600 -129.1224 -129.1224 0.7968133 9.9660083 2.5895833 -10.165152 -129.1224 0 760700 -129.12249 -129.12249 -1.3810672 -1.2260264 -0.029310051 -2.8878651 -129.12249 0 760800 -129.12249 -129.12249 -0.32553838 -0.34654644 -0.51529715 -0.11477154 -129.12249 0 760900 -129.12249 -129.12249 0.040973963 0.073643681 0.031154424 0.018123785 -129.12249 0 761000 -129.12249 -129.12249 0.016471297 -0.036943554 0.072223449 0.014133995 -129.12249 0 761100 -129.12249 -129.12249 -0.016215453 -0.01722777 -0.031659101 0.00024051166 -129.12249 0 761200 -129.12249 -129.12249 0.0026064174 0.0037257727 0.003442641 0.00065083839 -129.12249 0 761300 -129.12249 -129.12249 -2.8862387e-07 -1.0777667e-07 2.5966071e-07 -1.0177557e-06 -129.12249 0 761396 -129.12249 -129.12249 -5.9452669e-09 -6.3796661e-09 -5.9647488e-09 -5.4913857e-09 -129.12249 0 Loop time of 2.00625 on 1 procs for 878 steps with 116 atoms 70.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.119353852 -129.122487095 -129.122487095 Force two-norm initial, final = 0.77573 4.54983e-11 Force max component initial, final = 0.704736 1.78336e-11 Final line search alpha, max atom move = 1 1.78336e-11 Iterations, force evaluations = 878 1756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4281 | 1.4281 | 1.4281 | 0.0 | 71.18 Neigh | 0.20478 | 0.20478 | 0.20478 | 0.0 | 10.21 Comm | 0.092183 | 0.092183 | 0.092183 | 0.0 | 4.59 Output | 0.00039363 | 0.00039363 | 0.00039363 | 0.0 | 0.02 Modify | 0.0014975 | 0.0014975 | 0.0014975 | 0.0 | 0.07 Other | | 0.2793 | | | 13.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48541 ave 48541 max 48541 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48541 Ave neighs/atom = 418.457 Neighbor list builds = 120 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 761396 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 761396 -129.16872 -129.16872 -83.224033 74.525559 -88.050554 -236.1471 -129.16872 0 761400 -129.16944 -129.16944 -62.396335 71.276069 81.040473 -339.50555 -129.16944 0 761500 -129.17143 -129.17143 1.9195312 9.2930875 0.091095563 -3.6255896 -129.17143 0 761600 -129.17145 -129.17145 -0.3630336 -0.18486865 -0.87919528 -0.02503685 -129.17145 0 761700 -129.17145 -129.17145 -0.035829734 -0.0013927075 -0.26082866 0.15473216 -129.17145 0 761800 -129.17145 -129.17145 0.0035231782 0.0041717388 -0.0040997455 0.010497541 -129.17145 0 761900 -129.17145 -129.17145 5.3684281e-05 0.00029632039 0.0013801087 -0.0015153763 -129.17145 0 762000 -129.17145 -129.17145 5.354857e-06 -0.00027179668 0.00063782285 -0.0003499616 -129.17145 0 762100 -129.17145 -129.17145 2.324359e-05 -6.5005164e-05 -0.00094689279 0.0010816287 -129.17145 0 762200 -129.17145 -129.17145 1.0428583e-09 -5.1218765e-09 7.3415264e-09 9.0892502e-10 -129.17145 0 762300 -129.17145 -129.17145 1.5722635e-08 2.5695693e-08 1.5650436e-08 5.821775e-09 -129.17145 0 762400 -129.17145 -129.17145 -2.4848675e-09 2.9463604e-09 -6.6075525e-09 -3.7934104e-09 -129.17145 0 762498 -129.17145 -129.17145 9.3038323e-10 5.363871e-10 1.0504386e-09 1.204324e-09 -129.17145 0 Loop time of 2.8349 on 1 procs for 1102 steps with 116 atoms 67.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.168715033 -129.171449169 -129.171449169 Force two-norm initial, final = 0.748658 4.87691e-12 Force max component initial, final = 0.660222 3.36728e-12 Final line search alpha, max atom move = 1 3.36728e-12 Iterations, force evaluations = 1102 2204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1408 | 2.1408 | 2.1408 | 0.0 | 75.52 Neigh | 0.24555 | 0.24555 | 0.24555 | 0.0 | 8.66 Comm | 0.098356 | 0.098356 | 0.098356 | 0.0 | 3.47 Output | 0.00060296 | 0.00060296 | 0.00060296 | 0.0 | 0.02 Modify | 0.0023091 | 0.0023091 | 0.0023091 | 0.0 | 0.08 Other | | 0.3472 | | | 12.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48573 ave 48573 max 48573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48573 Ave neighs/atom = 418.733 Neighbor list builds = 108 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 762498 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 762498 -129.20524 -129.20524 -58.793571 84.85843 -91.964448 -169.27469 -129.20524 0 762500 -129.20536 -129.20536 -18.57873 -23.891344 -23.552724 -8.2921225 -129.20536 0 762600 -129.20669 -129.20669 0.093653349 4.7153935 -0.69275307 -3.7416804 -129.20669 0 762700 -129.20671 -129.20671 0.23559872 0.22331145 0.24089095 0.24259377 -129.20671 0 762800 -129.20671 -129.20671 -0.0096628714 0.22408525 -0.11360399 -0.13946988 -129.20671 0 762900 -129.20671 -129.20671 0.019801069 0.019002262 0.025330582 0.015070363 -129.20671 0 763000 -129.20671 -129.20671 -0.0068137184 -0.0032538826 -0.01095548 -0.0062317925 -129.20671 0 763100 -129.20671 -129.20671 -0.00022492461 -0.00010317124 0.0015800392 -0.0021516418 -129.20671 0 763200 -129.20671 -129.20671 -4.5877866e-05 -2.138853e-05 -1.0254319e-05 -0.00010599075 -129.20671 0 763300 -129.20671 -129.20671 3.2747e-07 2.8767723e-07 2.3067022e-07 4.6406255e-07 -129.20671 0 763400 -129.20671 -129.20671 3.8913986e-09 4.0165175e-09 3.9648827e-09 3.6927957e-09 -129.20671 0 763500 -129.20671 -129.20671 1.4342638e-08 7.6633594e-09 2.6213675e-08 9.1508796e-09 -129.20671 0 763600 -129.20671 -129.20671 -2.2561055e-10 3.3191808e-10 -2.8841046e-09 1.8753548e-09 -129.20671 0 763638 -129.20671 -129.20671 -5.7182661e-10 -5.6393551e-10 -5.584014e-10 -5.9314292e-10 -129.20671 0 Loop time of 2.09794 on 1 procs for 1140 steps with 116 atoms 81.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.205243037 -129.206707433 -129.206707433 Force two-norm initial, final = 0.597708 3.44233e-12 Force max component initial, final = 0.473138 1.65798e-12 Final line search alpha, max atom move = 1 1.65798e-12 Iterations, force evaluations = 1140 2280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6876 | 1.6876 | 1.6876 | 0.0 | 80.44 Neigh | 0.085204 | 0.085204 | 0.085204 | 0.0 | 4.06 Comm | 0.09186 | 0.09186 | 0.09186 | 0.0 | 4.38 Output | 0.00059628 | 0.00059628 | 0.00059628 | 0.0 | 0.03 Modify | 0.0019403 | 0.0019403 | 0.0019403 | 0.0 | 0.09 Other | | 0.2308 | | | 11.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48581 ave 48581 max 48581 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48581 Ave neighs/atom = 418.802 Neighbor list builds = 88 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 763638 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 763638 -129.21668 -129.21668 -14.903122 92.151936 -88.482824 -48.378479 -129.21668 0 763700 -129.21685 -129.21685 -1.0899809 -0.1461107 -0.061014012 -3.0628181 -129.21685 0 763800 -129.21686 -129.21686 0.10670387 0.23931338 0.43620288 -0.35540466 -129.21686 0 763900 -129.21686 -129.21686 -0.070679372 0.10631966 -0.008252056 -0.31010572 -129.21686 0 764000 -129.21686 -129.21686 -0.028772645 0.026567779 -0.13685177 0.023966052 -129.21686 0 764100 -129.21686 -129.21686 -9.0527523e-05 0.00039498408 0.0011608958 -0.0018274624 -129.21686 0 764200 -129.21686 -129.21686 8.2348749e-07 -3.3292961e-07 2.3636862e-06 4.3970589e-07 -129.21686 0 764300 -129.21686 -129.21686 6.3319208e-09 -1.7105623e-08 1.0229043e-07 -6.6189044e-08 -129.21686 0 764318 -129.21686 -129.21686 -2.1500097e-07 -4.0316295e-08 -1.053956e-07 -4.9929102e-07 -129.21686 0 Loop time of 1.08395 on 1 procs for 680 steps with 116 atoms 90.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.216678413 -129.216855774 -129.216855774 Force two-norm initial, final = 0.383135 1.49742e-09 Force max component initial, final = 0.257528 1.39535e-09 Final line search alpha, max atom move = 1 1.39535e-09 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89116 | 0.89116 | 0.89116 | 0.0 | 82.21 Neigh | 0.044144 | 0.044144 | 0.044144 | 0.0 | 4.07 Comm | 0.041965 | 0.041965 | 0.041965 | 0.0 | 3.87 Output | 0.00034642 | 0.00034642 | 0.00034642 | 0.0 | 0.03 Modify | 0.0018251 | 0.0018251 | 0.0018251 | 0.0 | 0.17 Other | | 0.1045 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48541 ave 48541 max 48541 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48541 Ave neighs/atom = 418.457 Neighbor list builds = 46 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 764318 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 764318 -129.19294 -129.19294 42.939317 91.764503 -76.852138 113.90559 -129.19294 0 764400 -129.19356 -129.19356 3.6234887 5.8492213 2.9895095 2.0317352 -129.19356 0 764500 -129.19357 -129.19357 -0.0079797384 -0.0032417869 0.017101636 -0.037799064 -129.19357 0 764600 -129.19357 -129.19357 -0.10794957 -0.061397991 -0.027508118 -0.23494261 -129.19357 0 764700 -129.19357 -129.19357 0.025231359 0.059545023 -0.01758013 0.033729184 -129.19357 0 764800 -129.19357 -129.19357 7.6265559e-05 8.2928578e-05 8.1934873e-05 6.3933226e-05 -129.19357 0 764900 -129.19357 -129.19357 -1.9854323e-08 -5.7684046e-06 8.6923949e-06 -2.9835533e-06 -129.19357 0 765000 -129.19357 -129.19357 -6.3563999e-09 2.9995191e-09 -5.1926498e-09 -1.6876069e-08 -129.19357 0 765083 -129.19357 -129.19357 -2.0542316e-08 1.0848057e-08 -2.4850868e-08 -4.7624136e-08 -129.19357 0 Loop time of 1.49931 on 1 procs for 765 steps with 116 atoms 77.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.192938133 -129.193567285 -129.193567285 Force two-norm initial, final = 0.467202 1.5377e-10 Force max component initial, final = 0.318307 1.33081e-10 Final line search alpha, max atom move = 1 1.33081e-10 Iterations, force evaluations = 765 1530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2461 | 1.2461 | 1.2461 | 0.0 | 83.11 Neigh | 0.040551 | 0.040551 | 0.040551 | 0.0 | 2.70 Comm | 0.081754 | 0.081754 | 0.081754 | 0.0 | 5.45 Output | 0.00034261 | 0.00034261 | 0.00034261 | 0.0 | 0.02 Modify | 0.0013158 | 0.0013158 | 0.0013158 | 0.0 | 0.09 Other | | 0.1292 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48565 ave 48565 max 48565 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48565 Ave neighs/atom = 418.664 Neighbor list builds = 42 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 765083 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 765083 -129.13276 -129.13276 107.28905 82.077027 -57.980771 297.77089 -129.13276 0 765100 -129.13594 -129.13594 -69.562926 -39.959277 0.42528842 -169.15479 -129.13594 0 765200 -129.13659 -129.13659 0.76528131 7.5902147 -2.8964525 -2.3979183 -129.13659 0 765300 -129.13662 -129.13662 -0.050939486 -0.096918686 -0.18627508 0.13037531 -129.13662 0 765400 -129.13662 -129.13662 -0.0041548792 0.033313737 0.010294825 -0.056073199 -129.13662 0 765500 -129.13662 -129.13662 -0.061141812 -0.029916119 -0.1018467 -0.051662618 -129.13662 0 765600 -129.13662 -129.13662 -0.0042132475 0.0031887283 -0.014825505 -0.0010029659 -129.13662 0 765700 -129.13662 -129.13662 -0.0003259808 0.0013938065 -0.0023375778 -3.4171125e-05 -129.13662 0 765800 -129.13662 -129.13662 -0.00032197189 -0.0002844029 -0.00035156372 -0.00032994904 -129.13662 0 765855 -129.13662 -129.13662 8.0162096e-05 3.0900268e-05 0.00012811039 8.1475631e-05 -129.13662 0 Loop time of 1.5258 on 1 procs for 772 steps with 116 atoms 81.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.132759173 -129.136619755 -129.136619755 Force two-norm initial, final = 0.89773 4.33406e-07 Force max component initial, final = 0.832213 3.58188e-07 Final line search alpha, max atom move = 1 3.58188e-07 Iterations, force evaluations = 772 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1297 | 1.1297 | 1.1297 | 0.0 | 74.04 Neigh | 0.15265 | 0.15265 | 0.15265 | 0.0 | 10.00 Comm | 0.074084 | 0.074084 | 0.074084 | 0.0 | 4.86 Output | 0.00036836 | 0.00036836 | 0.00036836 | 0.0 | 0.02 Modify | 0.0013309 | 0.0013309 | 0.0013309 | 0.0 | 0.09 Other | | 0.1677 | | | 10.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48581 ave 48581 max 48581 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48581 Ave neighs/atom = 418.802 Neighbor list builds = 116 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 765855 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 765855 -129.04595 -129.04595 161.45421 65.166689 -36.74854 455.94449 -129.04595 0 765900 -129.05398 -129.05398 -4.1988198 48.389586 -51.086233 -9.8998119 -129.05398 0 766000 -129.0544 -129.0544 -0.9391821 -1.0103226 -2.0778109 0.2705872 -129.0544 0 766100 -129.05442 -129.05442 -0.047357806 -1.0777173 0.015996353 0.91964752 -129.05442 0 766200 -129.05442 -129.05442 0.077629458 -0.27136703 0.20190736 0.30234804 -129.05442 0 766300 -129.05442 -129.05442 0.005439966 0.01929662 -0.018771918 0.015795196 -129.05442 0 766400 -129.05442 -129.05442 0.054929675 0.025178426 0.070482568 0.06912803 -129.05442 0 766500 -129.05442 -129.05442 0.011262765 0.022759776 0.0092016576 0.0018268616 -129.05442 0 766600 -129.05442 -129.05442 0.013375657 0.0052388598 0.031970423 0.0029176889 -129.05442 0 766700 -129.05442 -129.05442 0.003419138 0.006774851 0.0043652806 -0.0008827176 -129.05442 0 766800 -129.05442 -129.05442 0.0038805692 0.0038181029 0.0033251999 0.0044984048 -129.05442 0 766858 -129.05442 -129.05442 0.00056577098 -0.0002988709 -0.00099490344 0.0029910873 -129.05442 0 Loop time of 1.84303 on 1 procs for 1003 steps with 116 atoms 82.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.045947594 -129.054418848 -129.054418848 Force two-norm initial, final = 1.32187 1.49307e-05 Force max component initial, final = 1.27465 8.36115e-06 Final line search alpha, max atom move = 1 8.36115e-06 Iterations, force evaluations = 1003 2006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3818 | 1.3818 | 1.3818 | 0.0 | 74.98 Neigh | 0.15289 | 0.15289 | 0.15289 | 0.0 | 8.30 Comm | 0.11515 | 0.11515 | 0.11515 | 0.0 | 6.25 Output | 0.00046682 | 0.00046682 | 0.00046682 | 0.0 | 0.03 Modify | 0.0016246 | 0.0016246 | 0.0016246 | 0.0 | 0.09 Other | | 0.1911 | | | 10.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48525 ave 48525 max 48525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48525 Ave neighs/atom = 418.319 Neighbor list builds = 123 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 766858 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 766858 -128.94724 -128.94724 190.32171 38.905755 -19.888373 551.94775 -128.94724 0 766900 -128.95856 -128.95856 0.99178353 16.629312 -7.6222757 -6.0316859 -128.95856 0 767000 -128.95911 -128.95911 -0.14372046 2.3351905 1.4931417 -4.2594936 -128.95911 0 767100 -128.95912 -128.95912 -0.45354357 -0.81228951 -0.2697103 -0.27863091 -128.95912 0 767200 -128.95912 -128.95912 -0.43477554 -0.23879164 -1.2141119 0.14857695 -128.95912 0 767300 -128.95912 -128.95912 -0.0061268571 0.016683042 0.0097641971 -0.044827811 -128.95912 0 767400 -128.95912 -128.95912 -0.0010632185 -0.00055252177 -0.00024568203 -0.0023914518 -128.95912 0 767500 -128.95912 -128.95912 1.1850552e-06 -1.7576064e-06 4.4813389e-07 4.8646382e-06 -128.95912 0 767600 -128.95912 -128.95912 -3.592027e-09 1.0410448e-07 3.9402171e-11 -1.1491996e-07 -128.95912 0 767633 -128.95912 -128.95912 -1.5964167e-08 -2.1172232e-08 -1.1748991e-08 -1.4971278e-08 -128.95912 0 Loop time of 1.59018 on 1 procs for 775 steps with 116 atoms 80.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.947239598 -128.959121533 -128.959121533 Force two-norm initial, final = 1.58471 8.11188e-11 Force max component initial, final = 1.54372 5.92536e-11 Final line search alpha, max atom move = 1 5.92536e-11 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1884 | 1.1884 | 1.1884 | 0.0 | 74.73 Neigh | 0.16709 | 0.16709 | 0.16709 | 0.0 | 10.51 Comm | 0.061503 | 0.061503 | 0.061503 | 0.0 | 3.87 Output | 0.000386 | 0.000386 | 0.000386 | 0.0 | 0.02 Modify | 0.0015693 | 0.0015693 | 0.0015693 | 0.0 | 0.10 Other | | 0.1712 | | | 10.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48493 ave 48493 max 48493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48493 Ave neighs/atom = 418.043 Neighbor list builds = 142 Dangerous builds = 95 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 767633 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 767633 -128.84822 -128.84822 197.75677 13.718453 -8.1242573 587.67611 -128.84822 0 767700 -128.86101 -128.86101 -20.974769 16.614106 -79.765697 0.22728281 -128.86101 0 767800 -128.86126 -128.86126 1.8882269 0.57525014 4.9410725 0.14835813 -128.86126 0 767900 -128.86126 -128.86126 0.035072499 -0.1342839 0.15656184 0.082939565 -128.86126 0 768000 -128.86127 -128.86127 -0.021572377 -0.0099053392 -0.0020245465 -0.052787244 -128.86127 0 768100 -128.86127 -128.86127 -0.007417339 -0.0063229337 -0.019729041 0.0037999572 -128.86127 0 768147 -128.86127 -128.86127 0.0012403422 0.00047310823 0.00064064548 0.002607273 -128.86127 0 Loop time of 1.31328 on 1 procs for 514 steps with 116 atoms 67.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.848215665 -128.861265294 -128.861265294 Force two-norm initial, final = 1.6826 2.00895e-05 Force max component initial, final = 1.64452 7.29553e-06 Final line search alpha, max atom move = 1 7.29553e-06 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0028 | 1.0028 | 1.0028 | 0.0 | 76.36 Neigh | 0.13524 | 0.13524 | 0.13524 | 0.0 | 10.30 Comm | 0.071966 | 0.071966 | 0.071966 | 0.0 | 5.48 Output | 0.00031638 | 0.00031638 | 0.00031638 | 0.0 | 0.02 Modify | 0.00084639 | 0.00084639 | 0.00084639 | 0.0 | 0.06 Other | | 0.1021 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48461 ave 48461 max 48461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48461 Ave neighs/atom = 417.767 Neighbor list builds = 140 Dangerous builds = 91 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 768147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 768147 -128.75586 -128.75586 189.18206 -4.6954637 -2.3113883 574.55303 -128.75586 0 768200 -128.76762 -128.76762 -7.6930422 -37.551433 -2.015001 16.487307 -128.76762 0 768300 -128.76808 -128.76808 -2.5607868 -3.9560809 -5.0446575 1.3183778 -128.76808 0 768400 -128.76814 -128.76814 -0.24398864 -0.20731855 -0.24320162 -0.28144575 -128.76814 0 768500 -128.76814 -128.76814 0.1540897 0.35114532 -1.0408497 1.1519735 -128.76814 0 768600 -128.76814 -128.76814 0.022613181 -0.02091934 0.13957458 -0.050815694 -128.76814 0 768700 -128.76814 -128.76814 0.022202372 0.07077758 -0.057565717 0.053395253 -128.76814 0 768800 -128.76814 -128.76814 -0.017739497 -0.067968031 0.018915362 -0.0041658227 -128.76814 0 768900 -128.76814 -128.76814 -0.017292052 -0.0097023526 -0.03258924 -0.0095845627 -128.76814 0 769000 -128.76814 -128.76814 -2.5099389e-05 -0.00029707592 8.9122633e-05 0.00013265512 -128.76814 0 769100 -128.76814 -128.76814 -4.3509163e-07 1.5019934e-07 -1.5378094e-06 8.2335209e-08 -128.76814 0 769200 -128.76814 -128.76814 -5.4080216e-07 -2.4944741e-07 -8.4995786e-07 -5.230012e-07 -128.76814 0 769285 -128.76814 -128.76814 5.8022664e-09 5.8097897e-09 9.5028587e-09 2.0941507e-09 -128.76814 0 Loop time of 2.47532 on 1 procs for 1138 steps with 116 atoms 74.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.755861385 -128.768139397 -128.768139397 Force two-norm initial, final = 1.64448 6.27498e-11 Force max component initial, final = 1.60873 2.66214e-11 Final line search alpha, max atom move = 1 2.66214e-11 Iterations, force evaluations = 1138 2276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.871 | 1.871 | 1.871 | 0.0 | 75.59 Neigh | 0.25569 | 0.25569 | 0.25569 | 0.0 | 10.33 Comm | 0.12619 | 0.12619 | 0.12619 | 0.0 | 5.10 Output | 0.00047994 | 0.00047994 | 0.00047994 | 0.0 | 0.02 Modify | 0.0019999 | 0.0019999 | 0.0019999 | 0.0 | 0.08 Other | | 0.2199 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48413 ave 48413 max 48413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48413 Ave neighs/atom = 417.353 Neighbor list builds = 198 Dangerous builds = 125 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 769285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 769285 -128.67311 -128.67311 174.06278 -14.846873 2.3323741 534.70283 -128.67311 0 769300 -128.68167 -128.68167 -9.4529133 -91.840711 -35.456297 98.938268 -128.68167 0 769400 -128.68354 -128.68354 -1.833544 -1.8604156 -1.6863108 -1.9539056 -128.68354 0 769500 -128.68361 -128.68361 -0.27210837 -1.2008659 -1.0857734 1.4703142 -128.68361 0 769600 -128.68362 -128.68362 -0.0017636349 -0.25958588 0.28529322 -0.030998247 -128.68362 0 769700 -128.68362 -128.68362 -0.75141785 -1.0632914 -0.012246276 -1.1787159 -128.68362 0 769800 -128.68362 -128.68362 -0.07301412 0.15807711 -0.23975374 -0.13736573 -128.68362 0 769900 -128.68362 -128.68362 -0.040888818 -0.052830672 0.021842674 -0.091678456 -128.68362 0 770000 -128.68362 -128.68362 -0.011089072 -0.0034673578 -0.0079368962 -0.021862962 -128.68362 0 770100 -128.68362 -128.68362 -0.0050014469 0.0060893796 -0.039144947 0.018051227 -128.68362 0 770200 -128.68362 -128.68362 -0.00020483268 -0.00014735928 -0.00038405871 -8.3080058e-05 -128.68362 0 770266 -128.68362 -128.68362 -0.00011729973 -0.00027126376 -0.00017963098 9.8995557e-05 -128.68362 0 Loop time of 2.1873 on 1 procs for 981 steps with 116 atoms 72.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.673113001 -128.683618253 -128.683618253 Force two-norm initial, final = 1.53065 1.13412e-06 Force max component initial, final = 1.49801 7.60454e-07 Final line search alpha, max atom move = 1 7.60454e-07 Iterations, force evaluations = 981 1962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6064 | 1.6064 | 1.6064 | 0.0 | 73.44 Neigh | 0.25854 | 0.25854 | 0.25854 | 0.0 | 11.82 Comm | 0.087996 | 0.087996 | 0.087996 | 0.0 | 4.02 Output | 0.00058198 | 0.00058198 | 0.00058198 | 0.0 | 0.03 Modify | 0.0018847 | 0.0018847 | 0.0018847 | 0.0 | 0.09 Other | | 0.2319 | | | 10.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48373 ave 48373 max 48373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48373 Ave neighs/atom = 417.009 Neighbor list builds = 139 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 770266 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 770266 -128.66703 -128.66703 31.730987 7.7400676 -9.2565899 96.709483 -128.66703 0 770300 -128.66739 -128.66739 -2.6909623 0.69600376 -3.3861605 -5.3827302 -128.66739 0 770400 -128.66741 -128.66741 0.06607922 0.15311572 0.011890245 0.033231695 -128.66741 0 770500 -128.66741 -128.66741 0.063765652 -0.061373497 -0.069180199 0.32185065 -128.66741 0 770600 -128.66741 -128.66741 -0.0041082295 0.037238604 0.049275719 -0.098839011 -128.66741 0 770700 -128.66741 -128.66741 0.022185767 0.0055385135 0.053082212 0.0079365757 -128.66741 0 770800 -128.66741 -128.66741 -9.1041102e-05 -0.0010454034 0.0019567025 -0.0011844224 -128.66741 0 770900 -128.66741 -128.66741 -6.6684141e-05 -9.8660991e-05 -3.5270716e-05 -6.6120716e-05 -128.66741 0 771000 -128.66741 -128.66741 7.0958879e-09 -2.5718158e-08 7.6307614e-09 3.9375061e-08 -128.66741 0 771021 -128.66741 -128.66741 -5.377817e-07 -4.8326862e-07 -6.3038003e-07 -4.9969644e-07 -128.66741 0 Loop time of 1.49597 on 1 procs for 755 steps with 116 atoms 78.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.667026431 -128.667407983 -128.667407983 Force two-norm initial, final = 0.278749 2.67132e-09 Force max component initial, final = 0.271088 1.76724e-09 Final line search alpha, max atom move = 1 1.76724e-09 Iterations, force evaluations = 755 1510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2089 | 1.2089 | 1.2089 | 0.0 | 80.81 Neigh | 0.072186 | 0.072186 | 0.072186 | 0.0 | 4.83 Comm | 0.07445 | 0.07445 | 0.07445 | 0.0 | 4.98 Output | 0.00041699 | 0.00041699 | 0.00041699 | 0.0 | 0.03 Modify | 0.0014403 | 0.0014403 | 0.0014403 | 0.0 | 0.10 Other | | 0.1386 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48359 ave 48359 max 48359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48359 Ave neighs/atom = 416.888 Neighbor list builds = 64 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 771021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 771021 -128.58494 -128.58494 155.34694 -17.693749 2.1698933 481.56467 -128.58494 0 771100 -128.59322 -128.59322 -3.6423361 -8.0249147 -0.64262193 -2.2594717 -128.59322 0 771200 -128.59339 -128.59339 1.7834934 3.4888016 1.7065945 0.15508407 -128.59339 0 771300 -128.59339 -128.59339 -0.090199462 -0.045563257 -0.040784022 -0.18425111 -128.59339 0 771400 -128.59339 -128.59339 -0.073991905 0.08300023 -0.19200509 -0.11297086 -128.59339 0 771500 -128.59339 -128.59339 0.050982692 0.14083444 0.031787489 -0.019673854 -128.59339 0 771600 -128.59339 -128.59339 0.011036532 -0.014131789 0.022419691 0.024821695 -128.59339 0 771700 -128.59339 -128.59339 0.019549135 0.032139844 0.018037797 0.0084697654 -128.59339 0 771800 -128.59339 -128.59339 0.026147852 0.15344103 0.021788026 -0.096785504 -128.59339 0 771900 -128.59339 -128.59339 -0.00022436695 -0.0032503048 -0.00038737078 0.0029645748 -128.59339 0 771953 -128.59339 -128.59339 0.00015164733 0.0039397619 -0.0039514154 0.00046659546 -128.59339 0 Loop time of 1.62814 on 1 procs for 932 steps with 116 atoms 89.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.584937729 -128.593393484 -128.593393484 Force two-norm initial, final = 1.37866 1.5997e-05 Force max component initial, final = 1.35003 1.10826e-05 Final line search alpha, max atom move = 1 1.10826e-05 Iterations, force evaluations = 932 1864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2952 | 1.2952 | 1.2952 | 0.0 | 79.55 Neigh | 0.091375 | 0.091375 | 0.091375 | 0.0 | 5.61 Comm | 0.065755 | 0.065755 | 0.065755 | 0.0 | 4.04 Output | 0.00047779 | 0.00047779 | 0.00047779 | 0.0 | 0.03 Modify | 0.0016689 | 0.0016689 | 0.0016689 | 0.0 | 0.10 Other | | 0.1736 | | | 10.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48343 ave 48343 max 48343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48343 Ave neighs/atom = 416.75 Neighbor list builds = 90 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 771953 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 771953 -128.52428 -128.52428 130.20125 -23.909287 2.5648793 411.94815 -128.52428 0 772000 -128.53021 -128.53021 -4.9636358 -3.1433606 -7.7017808 -4.0457659 -128.53021 0 772100 -128.53054 -128.53054 -0.50467551 -0.030666429 -0.43430358 -1.0490565 -128.53054 0 772200 -128.53054 -128.53054 -0.099554503 -0.51846879 0.1302449 0.089560373 -128.53054 0 772300 -128.53054 -128.53054 -0.18395705 -0.56881055 -0.2289118 0.24585122 -128.53054 0 772400 -128.53054 -128.53054 -0.0025888189 -0.0046473433 -0.0010395026 -0.0020796107 -128.53054 0 772500 -128.53054 -128.53054 -4.0558337e-05 0.00036129288 -0.00034332314 -0.00013964475 -128.53054 0 772600 -128.53054 -128.53054 -6.7517954e-07 -8.5114046e-07 -5.7695287e-07 -5.9744527e-07 -128.53054 0 772667 -128.53054 -128.53054 -1.568851e-08 1.9514873e-07 -2.6424085e-07 2.2026591e-08 -128.53054 0 Loop time of 1.57033 on 1 procs for 714 steps with 116 atoms 73.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.524283522 -128.530542191 -128.530542191 Force two-norm initial, final = 1.1807 9.24617e-10 Force max component initial, final = 1.15546 7.41456e-10 Final line search alpha, max atom move = 1 7.41456e-10 Iterations, force evaluations = 714 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.257 | 1.257 | 1.257 | 0.0 | 80.05 Neigh | 0.12184 | 0.12184 | 0.12184 | 0.0 | 7.76 Comm | 0.053402 | 0.053402 | 0.053402 | 0.0 | 3.40 Output | 0.00025392 | 0.00025392 | 0.00025392 | 0.0 | 0.02 Modify | 0.0011888 | 0.0011888 | 0.0011888 | 0.0 | 0.08 Other | | 0.1366 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48311 ave 48311 max 48311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48311 Ave neighs/atom = 416.474 Neighbor list builds = 130 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 772667 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 772667 -128.47418 -128.47418 107.69555 -24.648028 4.3830347 343.35164 -128.47418 0 772700 -128.4782 -128.4782 -14.852815 -10.961584 -0.15491225 -33.441949 -128.4782 0 772800 -128.47856 -128.47856 -2.5857359 -6.2125493 -4.5328384 2.9881799 -128.47856 0 772900 -128.47857 -128.47857 -1.8823091 -2.8373784 -3.5347095 0.72516058 -128.47857 0 773000 -128.47857 -128.47857 0.014407604 -0.11653236 0.240195 -0.080439836 -128.47857 0 773100 -128.47857 -128.47857 0.0079996616 -0.0083692259 -0.027396285 0.059764496 -128.47857 0 773200 -128.47857 -128.47857 -0.00039964973 0.0030139248 -0.00041637087 -0.0037965031 -128.47857 0 773300 -128.47857 -128.47857 -4.0458051e-05 0.00016441754 -0.00015329014 -0.00013250155 -128.47857 0 773315 -128.47857 -128.47857 0.00031592541 0.00012966064 -0.00016230794 0.00098042352 -128.47857 0 Loop time of 1.7004 on 1 procs for 648 steps with 116 atoms 68.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.474177023 -128.478568159 -128.478568159 Force two-norm initial, final = 0.985012 3.20836e-06 Force max component initial, final = 0.963486 2.75119e-06 Final line search alpha, max atom move = 1 2.75119e-06 Iterations, force evaluations = 648 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.217 | 1.217 | 1.217 | 0.0 | 71.57 Neigh | 0.18965 | 0.18965 | 0.18965 | 0.0 | 11.15 Comm | 0.11939 | 0.11939 | 0.11939 | 0.0 | 7.02 Output | 0.00035286 | 0.00035286 | 0.00035286 | 0.0 | 0.02 Modify | 0.001389 | 0.001389 | 0.001389 | 0.0 | 0.08 Other | | 0.1726 | | | 10.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48191 ave 48191 max 48191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48191 Ave neighs/atom = 415.44 Neighbor list builds = 138 Dangerous builds = 96 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 773315 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 773315 -128.43413 -128.43413 86.087769 -21.276908 3.5216278 276.01859 -128.43413 0 773400 -128.43695 -128.43695 2.4398805 -10.557986 21.005396 -3.1277686 -128.43695 0 773500 -128.43699 -128.43699 0.83584692 0.31484102 1.2952357 0.89746403 -128.43699 0 773600 -128.437 -128.437 -0.045748407 0.023809417 -0.038209642 -0.122845 -128.437 0 773700 -128.437 -128.437 -0.033331733 -0.038247233 -0.052663374 -0.0090845904 -128.437 0 773800 -128.437 -128.437 -0.0583513 -0.091431692 -0.019588451 -0.064033758 -128.437 0 773900 -128.437 -128.437 -0.027146909 -0.026426804 -0.024700706 -0.030313217 -128.437 0 774000 -128.437 -128.437 -0.016586839 -0.012702834 -0.013611039 -0.023446644 -128.437 0 774086 -128.437 -128.437 0.0011091503 0.00021236146 0.00094204007 0.0021730494 -128.437 0 Loop time of 2.19267 on 1 procs for 771 steps with 116 atoms 67.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.434125922 -128.436995316 -128.436995316 Force two-norm initial, final = 0.792131 1.71074e-05 Force max component initial, final = 0.774836 6.10019e-06 Final line search alpha, max atom move = 1 6.10019e-06 Iterations, force evaluations = 771 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6117 | 1.6117 | 1.6117 | 0.0 | 73.50 Neigh | 0.224 | 0.224 | 0.224 | 0.0 | 10.22 Comm | 0.10816 | 0.10816 | 0.10816 | 0.0 | 4.93 Output | 0.00041246 | 0.00041246 | 0.00041246 | 0.0 | 0.02 Modify | 0.0015059 | 0.0015059 | 0.0015059 | 0.0 | 0.07 Other | | 0.2469 | | | 11.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48183 ave 48183 max 48183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48183 Ave neighs/atom = 415.371 Neighbor list builds = 118 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 774086 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 774086 -128.40367 -128.40367 64.027794 -20.537072 3.5832978 209.03716 -128.40367 0 774100 -128.40507 -128.40507 47.509933 86.710291 5.3823907 50.437117 -128.40507 0 774200 -128.40533 -128.40533 -6.9593361 0.25400113 -7.7424487 -13.389561 -128.40533 0 774300 -128.40535 -128.40535 -0.12131569 -0.18722182 -0.069402168 -0.10732309 -128.40535 0 774400 -128.40535 -128.40535 -0.0068955268 0.0060976614 0.01988682 -0.046671062 -128.40535 0 774500 -128.40535 -128.40535 0.04865504 0.0049451366 0.10466529 0.036354695 -128.40535 0 774600 -128.40535 -128.40535 -0.0045320975 -0.025211406 0.02865613 -0.017041017 -128.40535 0 774700 -128.40535 -128.40535 -8.6105687e-05 -0.00012026464 -5.7144194e-05 -8.0908229e-05 -128.40535 0 774800 -128.40535 -128.40535 2.5048929e-08 2.1590136e-06 4.6399446e-07 -2.5478613e-06 -128.40535 0 774831 -128.40535 -128.40535 3.6363425e-07 -7.0000268e-07 1.0041166e-06 7.8678884e-07 -128.40535 0 Loop time of 2.62462 on 1 procs for 745 steps with 116 atoms 54.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.403671669 -128.405349475 -128.405349475 Force two-norm initial, final = 0.601127 4.16114e-09 Force max component initial, final = 0.586992 2.82023e-09 Final line search alpha, max atom move = 1 2.82023e-09 Iterations, force evaluations = 745 1490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9824 | 1.9824 | 1.9824 | 0.0 | 75.53 Neigh | 0.28745 | 0.28745 | 0.28745 | 0.0 | 10.95 Comm | 0.12994 | 0.12994 | 0.12994 | 0.0 | 4.95 Output | 0.00042105 | 0.00042105 | 0.00042105 | 0.0 | 0.02 Modify | 0.0016451 | 0.0016451 | 0.0016451 | 0.0 | 0.06 Other | | 0.2227 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48183 ave 48183 max 48183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48183 Ave neighs/atom = 415.371 Neighbor list builds = 130 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 774831 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 774831 -128.38239 -128.38239 44.137473 -13.840634 0.242072 146.01098 -128.38239 0 774900 -128.38319 -128.38319 17.818523 13.597415 22.034648 17.823504 -128.38319 0 775000 -128.38321 -128.38321 0.44373488 2.5417976 0.029876576 -1.2404696 -128.38321 0 775100 -128.38321 -128.38321 0.075871254 -0.092634015 0.20414296 0.11610482 -128.38321 0 775200 -128.38321 -128.38321 -0.042261834 -0.063877864 -0.029588124 -0.033319514 -128.38321 0 775280 -128.38321 -128.38321 0.00011100144 -0.00052722729 0.0013735962 -0.00051336459 -128.38321 0 Loop time of 0.948068 on 1 procs for 449 steps with 116 atoms 82.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.382385425 -128.383214738 -128.383214738 Force two-norm initial, final = 0.419677 8.6204e-06 Force max component initial, final = 0.410108 3.85869e-06 Final line search alpha, max atom move = 1 3.85869e-06 Iterations, force evaluations = 449 898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71205 | 0.71205 | 0.71205 | 0.0 | 75.11 Neigh | 0.09943 | 0.09943 | 0.09943 | 0.0 | 10.49 Comm | 0.056285 | 0.056285 | 0.056285 | 0.0 | 5.94 Output | 0.00018573 | 0.00018573 | 0.00018573 | 0.0 | 0.02 Modify | 0.00097466 | 0.00097466 | 0.00097466 | 0.0 | 0.10 Other | | 0.07914 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48191 ave 48191 max 48191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48191 Ave neighs/atom = 415.44 Neighbor list builds = 98 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 775280 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 775280 -128.36992 -128.36992 25.938848 -7.711806 1.1399356 84.388414 -128.36992 0 775300 -128.37017 -128.37017 -10.979176 -20.642831 -0.45895066 -11.835747 -128.37017 0 775400 -128.37021 -128.37021 -0.30461811 0.17213882 0.15500545 -1.2409986 -128.37021 0 775500 -128.37021 -128.37021 -0.0085441128 0.073246102 0.0070159892 -0.10589443 -128.37021 0 775600 -128.37021 -128.37021 -0.0064440546 -0.012043067 -0.0094382785 0.002149182 -128.37021 0 775700 -128.37021 -128.37021 2.1345598e-05 -0.00010946527 0.00034565425 -0.00017215218 -128.37021 0 775800 -128.37021 -128.37021 1.790682e-07 -1.0715655e-08 -1.4595872e-08 5.6251614e-07 -128.37021 0 775838 -128.37021 -128.37021 -4.7891282e-08 2.1800413e-07 5.3034581e-07 -8.9202379e-07 -128.37021 0 Loop time of 1.26831 on 1 procs for 558 steps with 116 atoms 68.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.369923577 -128.370209636 -128.370209636 Force two-norm initial, final = 0.242578 3.19337e-09 Force max component initial, final = 0.237066 2.50591e-09 Final line search alpha, max atom move = 1 2.50591e-09 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95807 | 0.95807 | 0.95807 | 0.0 | 75.54 Neigh | 0.069513 | 0.069513 | 0.069513 | 0.0 | 5.48 Comm | 0.094498 | 0.094498 | 0.094498 | 0.0 | 7.45 Output | 0.00033212 | 0.00033212 | 0.00033212 | 0.0 | 0.03 Modify | 0.001097 | 0.001097 | 0.001097 | 0.0 | 0.09 Other | | 0.1448 | | | 11.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48215 ave 48215 max 48215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48215 Ave neighs/atom = 415.647 Neighbor list builds = 57 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 775838 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 775838 -128.36617 -128.36617 9.170232 0.29032238 1.5026758 25.717698 -128.36617 0 775900 -128.3662 -128.3662 -0.054051901 -0.087570242 -0.12938099 0.054795525 -128.3662 0 776000 -128.3662 -128.3662 -0.015990947 -0.034117401 -0.0071130702 -0.006742369 -128.3662 0 776100 -128.3662 -128.3662 0.0038888673 -0.044144927 -0.010167669 0.065979197 -128.3662 0 776200 -128.3662 -128.3662 0.00094272987 0.013263161 0.0034071482 -0.01384212 -128.3662 0 776300 -128.3662 -128.3662 -1.9777134e-06 6.7085485e-05 -5.8337198e-05 -1.4681427e-05 -128.3662 0 776400 -128.3662 -128.3662 -1.7751778e-11 -1.2857713e-09 2.9051129e-11 1.2034648e-09 -128.3662 0 776428 -128.3662 -128.3662 1.5621672e-08 -1.9787985e-08 2.8440691e-08 3.8212309e-08 -128.3662 0 Loop time of 1.20521 on 1 procs for 590 steps with 116 atoms 76.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.366173681 -128.366201453 -128.366201453 Force two-norm initial, final = 0.0738003 1.50436e-10 Force max component initial, final = 0.0722543 1.07359e-10 Final line search alpha, max atom move = 1 1.07359e-10 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95667 | 0.95667 | 0.95667 | 0.0 | 79.38 Neigh | 0.067375 | 0.067375 | 0.067375 | 0.0 | 5.59 Comm | 0.058738 | 0.058738 | 0.058738 | 0.0 | 4.87 Output | 0.00025988 | 0.00025988 | 0.00025988 | 0.0 | 0.02 Modify | 0.0011358 | 0.0011358 | 0.0011358 | 0.0 | 0.09 Other | | 0.121 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48215 ave 48215 max 48215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48215 Ave neighs/atom = 415.647 Neighbor list builds = 22 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 776428 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 776428 -128.3711 -128.3711 -9.2896256 2.9824438 -1.0827688 -29.768552 -128.3711 0 776500 -128.37114 -128.37114 -0.07397011 0.014554943 -0.23367399 -0.0027912852 -128.37114 0 776600 -128.37114 -128.37114 -0.02125542 -0.018567653 -0.070757414 0.025558806 -128.37114 0 776700 -128.37114 -128.37114 0.016357951 0.0023592165 0.01414246 0.032572177 -128.37114 0 776773 -128.37114 -128.37114 -0.0074002697 -0.011992482 -0.012180339 0.0019720123 -128.37114 0 Loop time of 0.520615 on 1 procs for 345 steps with 116 atoms 96.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.371099081 -128.371137781 -128.371137781 Force two-norm initial, final = 0.0858047 5.95515e-05 Force max component initial, final = 0.0836382 3.4221e-05 Final line search alpha, max atom move = 1 3.4221e-05 Iterations, force evaluations = 345 690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41547 | 0.41547 | 0.41547 | 0.0 | 79.80 Neigh | 0.025663 | 0.025663 | 0.025663 | 0.0 | 4.93 Comm | 0.022356 | 0.022356 | 0.022356 | 0.0 | 4.29 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.03 Modify | 0.00070333 | 0.00070333 | 0.00070333 | 0.0 | 0.14 Other | | 0.05626 | | | 10.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48207 ave 48207 max 48207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48207 Ave neighs/atom = 415.578 Neighbor list builds = 28 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 776773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 776773 -128.38468 -128.38468 -26.941705 7.7838778 -1.3008238 -87.308169 -128.38468 0 776800 -128.38496 -128.38496 -17.017399 -16.661368 -21.826044 -12.564784 -128.38496 0 776900 -128.38499 -128.38499 0.13358375 -0.24661559 0.40753931 0.23982751 -128.38499 0 777000 -128.38499 -128.38499 -0.032339121 -0.061074227 0.078635784 -0.11457892 -128.38499 0 777100 -128.38499 -128.38499 0.0027980486 0.026674674 -0.07443689 0.056156361 -128.38499 0 777200 -128.38499 -128.38499 0.0027521526 0.0047636462 0.0044818301 -0.00098901861 -128.38499 0 777300 -128.38499 -128.38499 -0.00039837206 0.0040801119 0.0026049199 -0.007880148 -128.38499 0 777400 -128.38499 -128.38499 -0.00082020219 -0.00061229424 -0.00079502725 -0.0010532851 -128.38499 0 777500 -128.38499 -128.38499 -9.4781645e-05 -5.4783928e-05 -6.261823e-05 -0.00016694278 -128.38499 0 777600 -128.38499 -128.38499 1.629255e-09 2.5699125e-09 1.5202497e-09 7.9760272e-10 -128.38499 0 777650 -128.38499 -128.38499 -2.9715432e-09 1.3058392e-08 -9.6134034e-09 -1.2359619e-08 -128.38499 0 Loop time of 2.63027 on 1 procs for 877 steps with 116 atoms 58.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.384677193 -128.384994517 -128.384994517 Force two-norm initial, final = 0.250833 5.82265e-11 Force max component initial, final = 0.245293 3.66834e-11 Final line search alpha, max atom move = 1 3.66834e-11 Iterations, force evaluations = 877 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.104 | 2.104 | 2.104 | 0.0 | 79.99 Neigh | 0.10072 | 0.10072 | 0.10072 | 0.0 | 3.83 Comm | 0.097461 | 0.097461 | 0.097461 | 0.0 | 3.71 Output | 0.00057077 | 0.00057077 | 0.00057077 | 0.0 | 0.02 Modify | 0.001863 | 0.001863 | 0.001863 | 0.0 | 0.07 Other | | 0.3257 | | | 12.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48199 ave 48199 max 48199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48199 Ave neighs/atom = 415.509 Neighbor list builds = 60 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 777650 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 777650 -128.40714 -128.40714 -44.01996 11.252465 -1.0851137 -142.22723 -128.40714 0 777700 -128.40792 -128.40792 -1.8229099 -0.0064013042 1.2465742 -6.7089027 -128.40792 0 777800 -128.40799 -128.40799 -0.016176143 -0.40874177 0.085988972 0.27422437 -128.40799 0 777900 -128.40799 -128.40799 0.048398828 -0.11192272 -0.012281548 0.26940075 -128.40799 0 778000 -128.40799 -128.40799 -0.15908107 -0.33499343 -0.054072741 -0.088177053 -128.40799 0 778100 -128.40799 -128.40799 0.0012493656 0.00035823217 0.0015866507 0.0018032139 -128.40799 0 778200 -128.40799 -128.40799 8.5782316e-05 0.00046632587 0.00011117127 -0.00032015019 -128.40799 0 778300 -128.40799 -128.40799 0.001151677 0.0004118615 0.0019236444 0.0011195252 -128.40799 0 778400 -128.40799 -128.40799 2.6134065e-05 2.506203e-05 2.6119521e-05 2.7220644e-05 -128.40799 0 778500 -128.40799 -128.40799 1.3206961e-08 1.3247097e-08 9.6709248e-09 1.6702861e-08 -128.40799 0 778551 -128.40799 -128.40799 1.4280615e-09 -1.4822498e-08 8.4044317e-09 1.0702251e-08 -128.40799 0 Loop time of 2.14653 on 1 procs for 901 steps with 116 atoms 68.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.407135432 -128.407993967 -128.407993967 Force two-norm initial, final = 0.408251 5.66365e-11 Force max component initial, final = 0.399545 4.16314e-11 Final line search alpha, max atom move = 1 4.16314e-11 Iterations, force evaluations = 901 1802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6785 | 1.6785 | 1.6785 | 0.0 | 78.20 Neigh | 0.15036 | 0.15036 | 0.15036 | 0.0 | 7.00 Comm | 0.13761 | 0.13761 | 0.13761 | 0.0 | 6.41 Output | 0.00055337 | 0.00055337 | 0.00055337 | 0.0 | 0.03 Modify | 0.0017307 | 0.0017307 | 0.0017307 | 0.0 | 0.08 Other | | 0.1778 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48199 ave 48199 max 48199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48199 Ave neighs/atom = 415.509 Neighbor list builds = 134 Dangerous builds = 96 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 778551 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 778551 -128.43883 -128.43883 -61.063459 16.128177 -3.0306316 -196.28792 -128.43883 0 778600 -128.44034 -128.44034 0.34866322 2.2831309 -27.223154 25.986012 -128.44034 0 778700 -128.44049 -128.44049 -2.4297426 -7.6642598 -1.5460171 1.9210491 -128.44049 0 778800 -128.4405 -128.4405 0.38167094 0.86527572 0.4855831 -0.20584602 -128.4405 0 778900 -128.4405 -128.4405 0.38815398 0.03863601 0.13760179 0.98822413 -128.4405 0 779000 -128.4405 -128.4405 0.091477427 0.045934906 0.12772782 0.10076955 -128.4405 0 779100 -128.4405 -128.4405 -0.004097156 0.0052630765 -0.026514413 0.0089598685 -128.4405 0 779200 -128.4405 -128.4405 -0.0020315246 0.00046815917 0.0027241713 -0.0092869042 -128.4405 0 779300 -128.4405 -128.4405 -0.00012963506 -0.00038874508 -0.0024127786 0.0024126186 -128.4405 0 779400 -128.4405 -128.4405 -9.6999785e-06 -2.8227163e-06 -1.8038052e-05 -8.2391677e-06 -128.4405 0 779479 -128.4405 -128.4405 6.6973933e-07 5.1276283e-07 8.9013655e-07 6.0631863e-07 -128.4405 0 Loop time of 2.82422 on 1 procs for 928 steps with 116 atoms 53.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.438828098 -128.440497431 -128.440497431 Force two-norm initial, final = 0.563598 3.37213e-09 Force max component initial, final = 0.551314 2.49956e-09 Final line search alpha, max atom move = 1 2.49956e-09 Iterations, force evaluations = 928 1856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1974 | 2.1974 | 2.1974 | 0.0 | 77.80 Neigh | 0.23011 | 0.23011 | 0.23011 | 0.0 | 8.15 Comm | 0.091286 | 0.091286 | 0.091286 | 0.0 | 3.23 Output | 0.00034714 | 0.00034714 | 0.00034714 | 0.0 | 0.01 Modify | 0.0015485 | 0.0015485 | 0.0015485 | 0.0 | 0.05 Other | | 0.3036 | | | 10.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48183 ave 48183 max 48183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48183 Ave neighs/atom = 415.371 Neighbor list builds = 168 Dangerous builds = 122 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 779479 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 779479 -128.48021 -128.48021 -77.038184 19.490747 -2.7218103 -247.88349 -128.48021 0 779500 -128.48248 -128.48248 19.868096 28.85843 7.5084772 23.237379 -128.48248 0 779600 -128.48294 -128.48294 0.92043252 1.1796798 0.2100343 1.3715835 -128.48294 0 779700 -128.48295 -128.48295 -0.25728884 0.33562498 -0.22807034 -0.87942116 -128.48295 0 779800 -128.48296 -128.48296 -0.10772401 -0.22148029 -0.68264804 0.5809563 -128.48296 0 779900 -128.48296 -128.48296 0.019209559 0.0090074891 0.080088866 -0.031467678 -128.48296 0 780000 -128.48296 -128.48296 -2.7154661e-05 -5.6876264e-05 -0.00018748941 0.00016290169 -128.48296 0 780100 -128.48296 -128.48296 3.3730879e-06 2.2494736e-05 7.0077996e-06 -1.9383272e-05 -128.48296 0 780200 -128.48296 -128.48296 -7.8522225e-09 -3.713897e-08 1.9321032e-08 -5.7387296e-09 -128.48296 0 780283 -128.48296 -128.48296 -3.9216833e-10 -1.9594325e-09 -1.4821313e-09 2.2650588e-09 -128.48296 0 Loop time of 2.32362 on 1 procs for 804 steps with 116 atoms 61.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.480213404 -128.482955461 -128.482955461 Force two-norm initial, final = 0.711641 1.0736e-11 Force max component initial, final = 0.696056 6.36026e-12 Final line search alpha, max atom move = 1 6.36026e-12 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6371 | 1.6371 | 1.6371 | 0.0 | 70.46 Neigh | 0.25007 | 0.25007 | 0.25007 | 0.0 | 10.76 Comm | 0.12673 | 0.12673 | 0.12673 | 0.0 | 5.45 Output | 0.00049949 | 0.00049949 | 0.00049949 | 0.0 | 0.02 Modify | 0.0017178 | 0.0017178 | 0.0017178 | 0.0 | 0.07 Other | | 0.3075 | | | 13.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48207 ave 48207 max 48207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48207 Ave neighs/atom = 415.578 Neighbor list builds = 120 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 780283 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 780283 -128.53175 -128.53175 -95.625022 18.94295 -4.1109618 -301.70705 -128.53175 0 780300 -128.53525 -128.53525 -7.5428566 -0.85371351 -6.975371 -14.799485 -128.53525 0 780400 -128.53585 -128.53585 -0.1528329 0.3080693 0.19326648 -0.95983446 -128.53585 0 780500 -128.53587 -128.53587 -0.31617747 -0.86445455 1.056312 -1.1403899 -128.53587 0 780600 -128.53587 -128.53587 -0.035356459 -0.029603048 0.13945462 -0.21592095 -128.53587 0 780700 -128.53587 -128.53587 0.004795321 0.018481609 0.035633659 -0.039729305 -128.53587 0 780800 -128.53587 -128.53587 0.096847555 0.12851683 0.099444141 0.062581697 -128.53587 0 780900 -128.53587 -128.53587 0.03283388 0.030800795 0.040162223 0.027538623 -128.53587 0 781000 -128.53587 -128.53587 0.019752707 0.030391655 0.02344817 0.0054182968 -128.53587 0 781100 -128.53587 -128.53587 0.0012072526 0.0063843436 -0.0027023211 -6.0264798e-05 -128.53587 0 781200 -128.53587 -128.53587 1.3693852e-07 1.3704257e-06 7.009121e-07 -1.6605223e-06 -128.53587 0 781300 -128.53587 -128.53587 -7.3780175e-10 2.6079145e-09 2.6207663e-08 -3.1028982e-08 -128.53587 0 781302 -128.53587 -128.53587 1.3648602e-08 1.0311127e-07 -4.3309596e-08 -1.8855873e-08 -128.53587 0 Loop time of 2.42271 on 1 procs for 1019 steps with 116 atoms 73.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.531748473 -128.535866776 -128.535866776 Force two-norm initial, final = 0.865046 3.22272e-10 Force max component initial, final = 0.846924 2.8932e-10 Final line search alpha, max atom move = 1 2.8932e-10 Iterations, force evaluations = 1019 2038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9374 | 1.9374 | 1.9374 | 0.0 | 79.97 Neigh | 0.11698 | 0.11698 | 0.11698 | 0.0 | 4.83 Comm | 0.099813 | 0.099813 | 0.099813 | 0.0 | 4.12 Output | 0.0004456 | 0.0004456 | 0.0004456 | 0.0 | 0.02 Modify | 0.0021379 | 0.0021379 | 0.0021379 | 0.0 | 0.09 Other | | 0.2659 | | | 10.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48295 ave 48295 max 48295 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48295 Ave neighs/atom = 416.336 Neighbor list builds = 109 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 781302 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 781302 -128.59391 -128.59391 -112.24884 18.699923 -3.4813917 -351.96504 -128.59391 0 781400 -128.59959 -128.59959 -5.9405879 -0.11183024 -16.680396 -1.0295377 -128.59959 0 781500 -128.59965 -128.59965 -2.5965561 -2.5983643 -3.0158712 -2.1754326 -128.59965 0 781600 -128.59965 -128.59965 0.022237269 0.12220224 -0.016261373 -0.039229061 -128.59965 0 781700 -128.59965 -128.59965 0.061407361 0.64784868 -0.12991511 -0.33371148 -128.59965 0 781785 -128.59965 -128.59965 -7.207693e-05 -0.00010034223 -0.00011221703 -3.6715326e-06 -128.59965 0 Loop time of 1.46977 on 1 procs for 483 steps with 116 atoms 68.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.593912898 -128.599653099 -128.599653099 Force two-norm initial, final = 1.00854 7.43883e-07 Force max component initial, final = 0.987619 3.14756e-07 Final line search alpha, max atom move = 1 3.14756e-07 Iterations, force evaluations = 483 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93373 | 0.93373 | 0.93373 | 0.0 | 63.53 Neigh | 0.34183 | 0.34183 | 0.34183 | 0.0 | 23.26 Comm | 0.075926 | 0.075926 | 0.075926 | 0.0 | 5.17 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.01 Modify | 0.0010509 | 0.0010509 | 0.0010509 | 0.0 | 0.07 Other | | 0.117 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48295 ave 48295 max 48295 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48295 Ave neighs/atom = 416.336 Neighbor list builds = 150 Dangerous builds = 99 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 781785 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 781785 -128.66699 -128.66699 -128.7638 15.552645 -2.7934769 -399.05058 -128.66699 0 781800 -128.67335 -128.67335 -1.5091908 38.167441 80.042443 -122.73746 -128.67335 0 781900 -128.6745 -128.6745 8.0403124 33.65919 -6.933045 -2.6052082 -128.6745 0 782000 -128.67455 -128.67455 -0.5139535 -0.41890042 0.48688993 -1.60985 -128.67455 0 782100 -128.67455 -128.67455 0.46146759 0.18027515 0.41674125 0.78738637 -128.67455 0 782200 -128.67455 -128.67455 0.01682287 0.029542494 -0.00062401269 0.021550128 -128.67455 0 782300 -128.67455 -128.67455 -0.0038700883 0.013763008 0.0066912131 -0.032064486 -128.67455 0 782400 -128.67455 -128.67455 0.017254847 0.011287506 0.0047381685 0.035738867 -128.67455 0 782455 -128.67455 -128.67455 0.00021697029 -0.0021663975 -0.0025884883 0.0054057966 -128.67455 0 Loop time of 2.35787 on 1 procs for 670 steps with 116 atoms 55.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.666992839 -128.674549528 -128.674549528 Force two-norm initial, final = 1.1427 2.20339e-05 Force max component initial, final = 1.11923 1.5162e-05 Final line search alpha, max atom move = 1 1.5162e-05 Iterations, force evaluations = 670 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5683 | 1.5683 | 1.5683 | 0.0 | 66.51 Neigh | 0.42999 | 0.42999 | 0.42999 | 0.0 | 18.24 Comm | 0.10065 | 0.10065 | 0.10065 | 0.0 | 4.27 Output | 0.00048184 | 0.00048184 | 0.00048184 | 0.0 | 0.02 Modify | 0.0015807 | 0.0015807 | 0.0015807 | 0.0 | 0.07 Other | | 0.2569 | | | 10.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48335 ave 48335 max 48335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48335 Ave neighs/atom = 416.681 Neighbor list builds = 179 Dangerous builds = 117 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 782455 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 782455 -128.7509 -128.7509 -143.67639 10.384076 0.24165859 -441.65491 -128.7509 0 782500 -128.75982 -128.75982 -6.9584507 -30.789298 -7.2755742 17.18952 -128.75982 0 782600 -128.76022 -128.76022 -22.124584 -25.637695 -18.758369 -21.977688 -128.76022 0 782700 -128.76031 -128.76031 -0.24772058 -0.57149375 -0.20456966 0.032901657 -128.76031 0 782800 -128.76031 -128.76031 0.11466298 0.068760385 0.19763613 0.077592416 -128.76031 0 782900 -128.76031 -128.76031 -0.00049441104 -0.031999336 0.003279499 0.027236604 -128.76031 0 783000 -128.76031 -128.76031 0.0091461247 0.00039905051 0.011725661 0.015313662 -128.76031 0 783100 -128.76031 -128.76031 -0.0018433994 0.0064215763 -0.0048655482 -0.0070862263 -128.76031 0 783200 -128.76031 -128.76031 -0.000414641 -0.00042310145 -0.0014962816 0.00067546004 -128.76031 0 783300 -128.76031 -128.76031 -8.27926e-05 -6.9202098e-05 -6.662694e-05 -0.00011254876 -128.76031 0 783395 -128.76031 -128.76031 5.6413278e-07 1.0184273e-07 -1.3479019e-07 1.7253458e-06 -128.76031 0 Loop time of 2.95387 on 1 procs for 940 steps with 116 atoms 65.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.750898351 -128.760314741 -128.760314741 Force two-norm initial, final = 1.2639 2.31583e-08 Force max component initial, final = 1.23809 5.18848e-09 Final line search alpha, max atom move = 1 5.18848e-09 Iterations, force evaluations = 940 1880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1398 | 2.1398 | 2.1398 | 0.0 | 72.44 Neigh | 0.26674 | 0.26674 | 0.26674 | 0.0 | 9.03 Comm | 0.16851 | 0.16851 | 0.16851 | 0.0 | 5.70 Output | 0.0004828 | 0.0004828 | 0.0004828 | 0.0 | 0.02 Modify | 0.0025289 | 0.0025289 | 0.0025289 | 0.0 | 0.09 Other | | 0.3758 | | | 12.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48355 ave 48355 max 48355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48355 Ave neighs/atom = 416.853 Neighbor list builds = 146 Dangerous builds = 97 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 783395 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 783395 -128.84429 -128.84429 -157.4723 -1.1654252 0.99615809 -472.24763 -128.84429 0 783400 -128.85149 -128.85149 -69.926741 10.339488 13.145389 -233.2651 -128.85149 0 783500 -128.85515 -128.85515 5.6267432 6.5689882 -2.0631727 12.374414 -128.85515 0 783600 -128.85535 -128.85535 -0.096376409 0.090147522 -0.17583151 -0.20344524 -128.85535 0 783700 -128.85535 -128.85535 -0.35776815 -0.9294925 -0.21926681 0.075454858 -128.85535 0 783800 -128.85535 -128.85535 -0.10004731 -0.0019722009 -0.0523682 -0.24580154 -128.85535 0 783900 -128.85535 -128.85535 -0.081646105 -0.11307722 -0.02284952 -0.10901157 -128.85535 0 784000 -128.85535 -128.85535 -0.043317718 -0.020267673 -0.0048351435 -0.10485034 -128.85535 0 784100 -128.85535 -128.85535 -0.033918775 -0.007866754 -0.051496648 -0.042392922 -128.85535 0 784200 -128.85535 -128.85535 -0.089423192 -0.12465596 -0.15202336 0.0084097436 -128.85535 0 784300 -128.85535 -128.85535 -0.069736147 0.024881866 -0.085440648 -0.14864966 -128.85535 0 784400 -128.85535 -128.85535 -0.045812347 -0.060176612 0.0083195042 -0.085579933 -128.85535 0 784500 -128.85535 -128.85535 -0.027909265 0.01673426 -0.094145349 -0.0063167062 -128.85535 0 784600 -128.85535 -128.85535 -0.010758528 -0.0076678981 -0.0039266543 -0.020681031 -128.85535 0 784700 -128.85535 -128.85535 -0.004744946 -0.020881848 -0.0038536038 0.010500614 -128.85535 0 784800 -128.85535 -128.85535 -0.004825212 0.044235069 -0.073407468 0.014696763 -128.85535 0 784900 -128.85535 -128.85535 -5.31308e-05 -0.00012014739 -8.7234338e-05 4.7989324e-05 -128.85535 0 784995 -128.85535 -128.85535 7.1663411e-06 -7.0434359e-05 -2.6089005e-05 0.00011802239 -128.85535 0 Loop time of 4.26739 on 1 procs for 1600 steps with 116 atoms 69.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.84429074 -128.855350962 -128.855350962 Force two-norm initial, final = 1.35118 4.09534e-07 Force max component initial, final = 1.32311 3.30682e-07 Final line search alpha, max atom move = 1 3.30682e-07 Iterations, force evaluations = 1600 3200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2081 | 3.2081 | 3.2081 | 0.0 | 75.18 Neigh | 0.26777 | 0.26777 | 0.26777 | 0.0 | 6.27 Comm | 0.23405 | 0.23405 | 0.23405 | 0.0 | 5.48 Output | 0.00084972 | 0.00084972 | 0.00084972 | 0.0 | 0.02 Modify | 0.0034897 | 0.0034897 | 0.0034897 | 0.0 | 0.08 Other | | 0.5532 | | | 12.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48371 ave 48371 max 48371 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48371 Ave neighs/atom = 416.991 Neighbor list builds = 156 Dangerous builds = 106 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 784995 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 784995 -128.9442 -128.9442 -163.23748 -15.428323 8.7439905 -483.02811 -128.9442 0 785000 -128.95197 -128.95197 14.262717 100.3009 107.93391 -165.44666 -128.95197 0 785100 -128.95595 -128.95595 -3.2438607 -7.393562 -0.94272265 -1.3952973 -128.95595 0 785200 -128.95604 -128.95604 -0.23837473 -2.7882736 -0.26654042 2.3396898 -128.95604 0 785300 -128.95604 -128.95604 0.19156629 0.31089983 0.47768113 -0.21388211 -128.95604 0 785400 -128.95604 -128.95604 -0.11507665 -0.23243516 -0.023538545 -0.089256258 -128.95604 0 785449 -128.95604 -128.95604 0.00901417 0.012211862 0.018236725 -0.0034060773 -128.95604 0 Loop time of 0.986162 on 1 procs for 454 steps with 116 atoms 90.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.944201844 -128.95604128 -128.95604128 Force two-norm initial, final = 1.3832 6.405e-05 Force max component initial, final = 1.3525 5.10356e-05 Final line search alpha, max atom move = 1 5.10356e-05 Iterations, force evaluations = 454 908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67711 | 0.67711 | 0.67711 | 0.0 | 68.66 Neigh | 0.14907 | 0.14907 | 0.14907 | 0.0 | 15.12 Comm | 0.071786 | 0.071786 | 0.071786 | 0.0 | 7.28 Output | 0.00028014 | 0.00028014 | 0.00028014 | 0.0 | 0.03 Modify | 0.00095654 | 0.00095654 | 0.00095654 | 0.0 | 0.10 Other | | 0.08696 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48427 ave 48427 max 48427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48427 Ave neighs/atom = 417.474 Neighbor list builds = 138 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 785449 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 785449 -129.04451 -129.04451 -161.25406 -35.588132 18.395425 -466.56947 -129.04451 0 785500 -129.05507 -129.05507 -31.27215 -78.82464 -42.550056 27.558246 -129.05507 0 785600 -129.05571 -129.05571 -1.2223674 -1.0176984 -1.3514833 -1.2979204 -129.05571 0 785700 -129.05574 -129.05574 0.066585408 0.079437549 0.046469748 0.073848928 -129.05574 0 785800 -129.05574 -129.05574 -0.0095438406 -0.038606621 -0.044356166 0.054331266 -129.05574 0 785900 -129.05574 -129.05574 -0.0085157613 -0.0028513603 -0.013048611 -0.009647313 -129.05574 0 786000 -129.05574 -129.05574 -0.011135154 -0.016834853 -0.0067299498 -0.0098406587 -129.05574 0 786100 -129.05574 -129.05574 -0.0027160817 -0.00039519849 -0.0053823682 -0.0023706785 -129.05574 0 786200 -129.05574 -129.05574 -0.00076567179 -0.0061615548 0.00085211482 0.0030124246 -129.05574 0 786300 -129.05574 -129.05574 2.2875576e-07 2.2055263e-07 2.3246516e-07 2.3324949e-07 -129.05574 0 786392 -129.05574 -129.05574 1.0179848e-08 4.6969993e-09 6.8035973e-09 1.9038947e-08 -129.05574 0 Loop time of 2.37373 on 1 procs for 943 steps with 116 atoms 71.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.044505096 -129.055743877 -129.055743877 Force two-norm initial, final = 1.34005 5.86268e-11 Force max component initial, final = 1.30564 5.3283e-11 Final line search alpha, max atom move = 1 5.3283e-11 Iterations, force evaluations = 943 1886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7538 | 1.7538 | 1.7538 | 0.0 | 73.88 Neigh | 0.19183 | 0.19183 | 0.19183 | 0.0 | 8.08 Comm | 0.12915 | 0.12915 | 0.12915 | 0.0 | 5.44 Output | 0.00048304 | 0.00048304 | 0.00048304 | 0.0 | 0.02 Modify | 0.001873 | 0.001873 | 0.001873 | 0.0 | 0.08 Other | | 0.2966 | | | 12.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48444 ave 48444 max 48444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48444 Ave neighs/atom = 417.621 Neighbor list builds = 162 Dangerous builds = 110 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 786392 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 786392 -129.13563 -129.13563 -144.1698 -58.16677 35.893798 -410.23642 -129.13563 0 786400 -129.14141 -129.14141 12.352877 9.5822593 9.7483778 17.727994 -129.14141 0 786500 -129.14419 -129.14419 13.208287 28.837105 9.0629093 1.7248486 -129.14419 0 786600 -129.14429 -129.14429 -0.86143357 -1.349174 -3.5560079 2.3208811 -129.14429 0 786700 -129.1443 -129.1443 -0.14925419 -0.42519016 -0.49292039 0.47034799 -129.1443 0 786800 -129.1443 -129.1443 -0.19879063 -0.23925441 -0.11481083 -0.24230666 -129.1443 0 786900 -129.1443 -129.1443 -0.0085284541 -0.01131781 -0.0074529467 -0.0068146059 -129.1443 0 787000 -129.1443 -129.1443 -1.300635e-05 0.00014966243 3.0752463e-05 -0.00021943395 -129.1443 0 787100 -129.1443 -129.1443 -1.8192204e-05 0.00014205117 -0.00064893715 0.00045230936 -129.1443 0 787102 -129.1443 -129.1443 8.1032749e-06 7.673034e-07 1.1026715e-05 1.2515806e-05 -129.1443 0 Loop time of 2.98368 on 1 procs for 710 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.135633416 -129.14429818 -129.14429818 Force two-norm initial, final = 1.18957 6.07444e-07 Force max component initial, final = 1.14735 1.13879e-07 Final line search alpha, max atom move = 1 1.13879e-07 Iterations, force evaluations = 710 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.309 | 2.309 | 2.309 | 0.0 | 77.39 Neigh | 0.34174 | 0.34174 | 0.34174 | 0.0 | 11.45 Comm | 0.12447 | 0.12447 | 0.12447 | 0.0 | 4.17 Output | 0.00054884 | 0.00054884 | 0.00054884 | 0.0 | 0.02 Modify | 0.0019081 | 0.0019081 | 0.0019081 | 0.0 | 0.06 Other | | 0.206 | | | 6.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48476 ave 48476 max 48476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48476 Ave neighs/atom = 417.897 Neighbor list builds = 174 Dangerous builds = 126 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 787102 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 787102 -129.20475 -129.20475 -106.02404 -78.995808 59.147678 -298.22398 -129.20475 0 787200 -129.20932 -129.20932 1.2120168 8.3705688 -10.061354 5.3268356 -129.20932 0 787300 -129.20937 -129.20937 0.092608863 0.12422621 -0.0043185803 0.15791896 -129.20937 0 787400 -129.20937 -129.20937 -0.055408983 0.28533567 -0.35780467 -0.093757943 -129.20937 0 787500 -129.20938 -129.20938 -0.22287103 -0.53661816 -0.21819645 0.086201523 -129.20938 0 787600 -129.20938 -129.20938 -0.035172277 0.042160231 -0.047378391 -0.10029867 -129.20938 0 787700 -129.20938 -129.20938 -0.020118585 -0.035640909 -0.058242576 0.033527731 -129.20938 0 787800 -129.20938 -129.20938 -0.0047279402 -0.001355529 -0.0060961754 -0.0067321163 -129.20938 0 787900 -129.20938 -129.20938 -6.0324456e-05 0.0003312518 -0.00055162045 3.9395278e-05 -129.20938 0 787954 -129.20938 -129.20938 -9.4489754e-06 2.3912449e-05 6.1638237e-05 -0.00011389761 -129.20938 0 Loop time of 2.58578 on 1 procs for 852 steps with 116 atoms 58.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.204754929 -129.209375339 -129.209375339 Force two-norm initial, final = 0.897588 3.68881e-07 Force max component initial, final = 0.833676 3.18426e-07 Final line search alpha, max atom move = 1 3.18426e-07 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.848 | 1.848 | 1.848 | 0.0 | 71.47 Neigh | 0.30098 | 0.30098 | 0.30098 | 0.0 | 11.64 Comm | 0.090986 | 0.090986 | 0.090986 | 0.0 | 3.52 Output | 0.00037479 | 0.00037479 | 0.00037479 | 0.0 | 0.01 Modify | 0.0018444 | 0.0018444 | 0.0018444 | 0.0 | 0.07 Other | | 0.3436 | | | 13.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48484 ave 48484 max 48484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48484 Ave neighs/atom = 417.966 Neighbor list builds = 136 Dangerous builds = 92 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 787954 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 787954 -129.24046 -129.24046 -59.815045 -102.00698 81.327668 -158.76583 -129.24046 0 788000 -129.24159 -129.24159 -5.5408161 4.4341665 -4.3684673 -16.688148 -129.24159 0 788100 -129.24165 -129.24165 -0.037946097 -1.8563389 -2.6361494 4.37865 -129.24165 0 788200 -129.24166 -129.24166 0.042577452 0.042139272 0.028359036 0.057234048 -129.24166 0 788300 -129.24166 -129.24166 -0.15042492 -0.22625333 -0.29292378 0.067902358 -129.24166 0 788400 -129.24166 -129.24166 0.00048469105 0.0062717874 -0.0097594746 0.0049417603 -129.24166 0 788500 -129.24166 -129.24166 0.0014267183 0.0016402656 0.0010478327 0.0015920567 -129.24166 0 788600 -129.24166 -129.24166 1.1649554e-05 5.4083908e-05 -1.7017895e-05 -2.1173498e-06 -129.24166 0 788700 -129.24166 -129.24166 -5.7508709e-08 -2.0246406e-07 8.3781156e-08 -5.3843227e-08 -129.24166 0 788761 -129.24166 -129.24166 -1.1894405e-09 -1.7293781e-10 9.5896993e-11 -3.4912808e-09 -129.24166 0 Loop time of 2.56303 on 1 procs for 807 steps with 116 atoms 57.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.240461416 -129.241661055 -129.241661055 Force two-norm initial, final = 0.581957 2.09267e-11 Force max component initial, final = 0.443678 9.75696e-12 Final line search alpha, max atom move = 1 9.75696e-12 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.84 | 1.84 | 1.84 | 0.0 | 71.79 Neigh | 0.33132 | 0.33132 | 0.33132 | 0.0 | 12.93 Comm | 0.13777 | 0.13777 | 0.13777 | 0.0 | 5.38 Output | 0.00045824 | 0.00045824 | 0.00045824 | 0.0 | 0.02 Modify | 0.0016139 | 0.0016139 | 0.0016139 | 0.0 | 0.06 Other | | 0.2519 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48508 ave 48508 max 48508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48508 Ave neighs/atom = 418.172 Neighbor list builds = 158 Dangerous builds = 104 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 788761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 788761 -129.23967 -129.23967 2.5389632 -105.43251 100.67985 12.369556 -129.23967 0 788800 -129.23973 -129.23973 -0.39039428 -0.15104155 -0.57201506 -0.44812621 -129.23973 0 788900 -129.23973 -129.23973 -0.28269209 -0.32615877 -0.13303118 -0.38888633 -129.23973 0 789000 -129.23973 -129.23973 -0.17820254 -0.19491698 -0.08526547 -0.25442516 -129.23973 0 789100 -129.23973 -129.23973 -0.13763757 -0.22253647 -0.090803245 -0.099573008 -129.23973 0 789200 -129.23974 -129.23974 -0.0021301681 0.00073516832 -0.0013573572 -0.0057683154 -129.23974 0 789232 -129.23974 -129.23974 0.0012037783 0.00061182799 0.0008075878 0.0021919191 -129.23974 0 Loop time of 1.45774 on 1 procs for 471 steps with 116 atoms 49.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.23966557 -129.239735138 -129.239735138 Force two-norm initial, final = 0.408862 9.15306e-06 Force max component initial, final = 0.294585 6.12429e-06 Final line search alpha, max atom move = 1 6.12429e-06 Iterations, force evaluations = 471 942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2694 | 1.2694 | 1.2694 | 0.0 | 87.08 Neigh | 0.0089619 | 0.0089619 | 0.0089619 | 0.0 | 0.61 Comm | 0.049022 | 0.049022 | 0.049022 | 0.0 | 3.36 Output | 0.00023794 | 0.00023794 | 0.00023794 | 0.0 | 0.02 Modify | 0.00098562 | 0.00098562 | 0.00098562 | 0.0 | 0.07 Other | | 0.1292 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48556 ave 48556 max 48556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48556 Ave neighs/atom = 418.586 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 789232 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 789232 -129.20974 -129.20974 51.953224 -101.84379 109.95827 147.7452 -129.20974 0 789300 -129.21077 -129.21077 -7.0268254 0.30213975 -10.365128 -11.017488 -129.21077 0 789400 -129.2108 -129.2108 -0.42628862 0.27754881 -0.32494957 -1.2314651 -129.2108 0 789500 -129.2108 -129.2108 0.042350743 0.096414719 0.032625437 -0.0019879275 -129.2108 0 789600 -129.2108 -129.2108 -0.0042136014 0.014648199 0.016744961 -0.044033964 -129.2108 0 789700 -129.2108 -129.2108 -0.0014679758 0.0093990108 -0.0011048722 -0.012698066 -129.2108 0 789800 -129.2108 -129.2108 -5.3924441e-05 2.8207648e-05 -9.0869881e-05 -9.9111092e-05 -129.2108 0 789816 -129.2108 -129.2108 1.6245288e-05 2.6798876e-05 -1.4544336e-05 3.6481323e-05 -129.2108 0 Loop time of 2.23356 on 1 procs for 584 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.209735739 -129.210796243 -129.210796243 Force two-norm initial, final = 0.595321 1.93099e-07 Force max component initial, final = 0.412812 1.01927e-07 Final line search alpha, max atom move = 1 1.01927e-07 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6656 | 1.6656 | 1.6656 | 0.0 | 74.57 Neigh | 0.23009 | 0.23009 | 0.23009 | 0.0 | 10.30 Comm | 0.079763 | 0.079763 | 0.079763 | 0.0 | 3.57 Output | 0.00026274 | 0.00026274 | 0.00026274 | 0.0 | 0.01 Modify | 0.0014288 | 0.0014288 | 0.0014288 | 0.0 | 0.06 Other | | 0.2564 | | | 11.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48544 ave 48544 max 48544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48544 Ave neighs/atom = 418.483 Neighbor list builds = 88 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 789816 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 789816 -129.16368 -129.16368 83.857848 -90.77766 109.44367 232.90754 -129.16368 0 789900 -129.16606 -129.16606 0.45104369 0.25152524 1.0854604 0.016145376 -129.16606 0 790000 -129.16611 -129.16611 0.22876424 -0.90845032 -0.78967671 2.3844197 -129.16611 0 790100 -129.16611 -129.16611 0.05156853 -0.067964282 0.022379051 0.20029082 -129.16611 0 790200 -129.16611 -129.16611 -0.19044952 -0.17673022 -0.319078 -0.075540329 -129.16611 0 790300 -129.16611 -129.16611 -0.0016416977 -0.0022331809 -0.00098466433 -0.0017072479 -129.16611 0 790400 -129.16611 -129.16611 -0.0010600957 -0.0036318068 0.0013752267 -0.00092370694 -129.16611 0 790500 -129.16611 -129.16611 -0.0012233719 -0.006357378 0.00093422564 0.0017530367 -129.16611 0 790600 -129.16611 -129.16611 -0.0013588576 -0.0011314696 -0.0068665904 0.0039214872 -129.16611 0 790700 -129.16611 -129.16611 -9.5375514e-05 -0.00012760274 -0.00017023876 1.1714959e-05 -129.16611 0 790736 -129.16611 -129.16611 3.2622979e-05 3.478349e-05 2.9126417e-05 3.3959029e-05 -129.16611 0 Loop time of 2.77696 on 1 procs for 920 steps with 116 atoms 54.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.163683754 -129.166108206 -129.166108206 Force two-norm initial, final = 0.776207 1.59379e-07 Force max component initial, final = 0.650855 9.72442e-08 Final line search alpha, max atom move = 1 9.72442e-08 Iterations, force evaluations = 920 1840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0688 | 2.0688 | 2.0688 | 0.0 | 74.50 Neigh | 0.27338 | 0.27338 | 0.27338 | 0.0 | 9.84 Comm | 0.12985 | 0.12985 | 0.12985 | 0.0 | 4.68 Output | 0.00043678 | 0.00043678 | 0.00043678 | 0.0 | 0.02 Modify | 0.001714 | 0.001714 | 0.001714 | 0.0 | 0.06 Other | | 0.3028 | | | 10.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48488 ave 48488 max 48488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48488 Ave neighs/atom = 418 Neighbor list builds = 106 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 790736 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 790736 -129.11312 -129.11312 94.522496 -77.704278 98.53353 262.73824 -129.11312 0 790800 -129.11608 -129.11608 -1.2549835 -3.2414588 -2.5367726 2.0132808 -129.11608 0 790900 -129.11615 -129.11615 0.14599294 0.71021156 -0.20504223 -0.067190517 -129.11615 0 791000 -129.11615 -129.11615 -0.12771531 0.25294556 -0.39433824 -0.24175325 -129.11615 0 791100 -129.11615 -129.11615 0.0016839644 0.082530282 -0.15878381 0.081305418 -129.11615 0 791200 -129.11615 -129.11615 0.022688677 0.035502517 0.017179396 0.015384118 -129.11615 0 791300 -129.11615 -129.11615 -0.014138759 0.016474844 -0.023118599 -0.035772523 -129.11615 0 791400 -129.11615 -129.11615 -0.014288031 -0.010106806 -0.033057535 0.00030024833 -129.11615 0 791500 -129.11615 -129.11615 -2.127639e-05 -0.00073698481 -0.0036896709 0.0043628266 -129.11615 0 791600 -129.11615 -129.11615 0.00053454601 0.002531466 -0.0054760231 0.0045481951 -129.11615 0 791700 -129.11615 -129.11615 0.0013797192 0.0024348557 0.0011730203 0.00053128161 -129.11615 0 791800 -129.11615 -129.11615 -0.013214413 -0.011372512 -0.013084921 -0.015185805 -129.11615 0 791900 -129.11615 -129.11615 1.3844929e-07 -1.798733e-06 9.3603791e-07 1.2780429e-06 -129.11615 0 792000 -129.11615 -129.11615 4.0845292e-08 9.1631316e-08 -1.3389744e-08 4.4294305e-08 -129.11615 0 792066 -129.11615 -129.11615 2.0744039e-09 -4.1320604e-09 1.2348276e-09 9.1204445e-09 -129.11615 0 Loop time of 2.66807 on 1 procs for 1330 steps with 116 atoms 76.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.113124777 -129.116147397 -129.116147397 Force two-norm initial, final = 0.830015 2.83543e-11 Force max component initial, final = 0.734386 2.54913e-11 Final line search alpha, max atom move = 1 2.54913e-11 Iterations, force evaluations = 1330 2660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1668 | 2.1668 | 2.1668 | 0.0 | 81.21 Neigh | 0.12869 | 0.12869 | 0.12869 | 0.0 | 4.82 Comm | 0.089655 | 0.089655 | 0.089655 | 0.0 | 3.36 Output | 0.00062966 | 0.00062966 | 0.00062966 | 0.0 | 0.02 Modify | 0.0023057 | 0.0023057 | 0.0023057 | 0.0 | 0.09 Other | | 0.28 | | | 10.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48488 ave 48488 max 48488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48488 Ave neighs/atom = 418 Neighbor list builds = 104 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 792066 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 792066 -129.06551 -129.06551 90.967305 -63.521501 82.756821 253.6666 -129.06551 0 792100 -129.068 -129.068 4.1685046 25.227815 -19.635505 6.9132042 -129.068 0 792200 -129.06828 -129.06828 0.36086062 -8.0956686 1.8506383 7.3276121 -129.06828 0 792300 -129.06829 -129.06829 0.89534319 0.86751596 0.99093855 0.82757506 -129.06829 0 792400 -129.06829 -129.06829 -0.17107827 -0.15733746 -0.10120811 -0.25468924 -129.06829 0 792500 -129.0683 -129.0683 -0.0055941016 0.13386198 -0.21953079 0.068886509 -129.0683 0 792600 -129.0683 -129.0683 0.025067593 0.019664344 0.035076744 0.020461691 -129.0683 0 792700 -129.0683 -129.0683 0.00019810532 0.00021904696 0.00020194627 0.00017332273 -129.0683 0 792800 -129.0683 -129.0683 -2.1101544e-07 -1.7716166e-07 -1.8998519e-07 -2.6589947e-07 -129.0683 0 792900 -129.0683 -129.0683 -4.4029842e-08 -8.4418488e-08 -1.5985281e-08 -3.1685758e-08 -129.0683 0 793000 -129.0683 -129.0683 -1.1790923e-09 8.5849517e-10 -2.5318794e-09 -1.8638927e-09 -129.0683 0 793056 -129.0683 -129.0683 -1.4459377e-09 -4.9342141e-11 -3.3123584e-09 -9.7611258e-10 -129.0683 0 Loop time of 2.43022 on 1 procs for 990 steps with 116 atoms 65.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.065513602 -129.068295253 -129.068295253 Force two-norm initial, final = 0.782607 1.02676e-11 Force max component initial, final = 0.70922 9.26275e-12 Final line search alpha, max atom move = 1 9.26275e-12 Iterations, force evaluations = 990 1980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7727 | 1.7727 | 1.7727 | 0.0 | 72.94 Neigh | 0.30431 | 0.30431 | 0.30431 | 0.0 | 12.52 Comm | 0.089278 | 0.089278 | 0.089278 | 0.0 | 3.67 Output | 0.00058913 | 0.00058913 | 0.00058913 | 0.0 | 0.02 Modify | 0.001857 | 0.001857 | 0.001857 | 0.0 | 0.08 Other | | 0.2615 | | | 10.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48456 ave 48456 max 48456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48456 Ave neighs/atom = 417.724 Neighbor list builds = 137 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 793056 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 793056 -129.02496 -129.02496 78.605819 -49.964876 66.659864 219.12247 -129.02496 0 793100 -129.0269 -129.0269 1.2102254 1.3195766 1.1870398 1.1240598 -129.0269 0 793200 -129.02701 -129.02701 1.1704655 0.4586115 2.3706408 0.68214405 -129.02701 0 793300 -129.02702 -129.02702 0.057923686 0.069554932 0.065242391 0.038973734 -129.02702 0 793400 -129.02702 -129.02702 -0.10065848 -0.013520951 -0.19780473 -0.090649762 -129.02702 0 793500 -129.02702 -129.02702 0.026562774 0.031197625 -0.02950334 0.077994037 -129.02702 0 793600 -129.02702 -129.02702 0.01568057 -0.004520194 0.062589488 -0.011027584 -129.02702 0 793700 -129.02702 -129.02702 -0.00053203667 -0.0075960931 -0.0016000367 0.0076000198 -129.02702 0 793800 -129.02702 -129.02702 -0.0003239231 0.0031285327 0.0022024525 -0.0063027546 -129.02702 0 793870 -129.02702 -129.02702 -6.0424024e-06 -5.5902511e-06 -5.7997473e-06 -6.7372088e-06 -129.02702 0 Loop time of 2.03725 on 1 procs for 814 steps with 116 atoms 64.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.024957928 -129.027019424 -129.027019424 Force two-norm initial, final = 0.669184 3.85628e-08 Force max component initial, final = 0.6128 1.88407e-08 Final line search alpha, max atom move = 1 1.88407e-08 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5562 | 1.5562 | 1.5562 | 0.0 | 76.39 Neigh | 0.17138 | 0.17138 | 0.17138 | 0.0 | 8.41 Comm | 0.13249 | 0.13249 | 0.13249 | 0.0 | 6.50 Output | 0.00036979 | 0.00036979 | 0.00036979 | 0.0 | 0.02 Modify | 0.0015094 | 0.0015094 | 0.0015094 | 0.0 | 0.07 Other | | 0.1753 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48408 ave 48408 max 48408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48408 Ave neighs/atom = 417.31 Neighbor list builds = 110 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 793870 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 793870 -128.99369 -128.99369 62.173602 -34.618185 50.256488 170.8825 -128.99369 0 793900 -128.99483 -128.99483 -4.4014565 -8.4645232 -3.9084507 -0.83139556 -128.99483 0 794000 -128.99494 -128.99494 -1.7064753 3.11426 3.7478751 -11.981561 -128.99494 0 794100 -128.99494 -128.99494 0.0638468 0.17977546 -0.08420942 0.095974358 -128.99494 0 794200 -128.99494 -128.99494 -0.0017436113 0.0041953599 -0.0041215499 -0.0053046439 -128.99494 0 794300 -128.99494 -128.99494 1.1533154e-05 -0.00052232022 6.2896335e-05 0.00049402335 -128.99494 0 794400 -128.99494 -128.99494 -2.0114042e-09 2.6665037e-08 1.0647474e-08 -4.3346723e-08 -128.99494 0 794457 -128.99494 -128.99494 1.3337693e-09 1.3087504e-09 1.8928561e-09 7.9970153e-10 -128.99494 0 Loop time of 1.30537 on 1 procs for 587 steps with 116 atoms 70.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.993685062 -128.994942094 -128.994942094 Force two-norm initial, final = 0.518097 8.79657e-12 Force max component initial, final = 0.478001 5.29563e-12 Final line search alpha, max atom move = 1 5.29563e-12 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91062 | 0.91062 | 0.91062 | 0.0 | 69.76 Neigh | 0.20876 | 0.20876 | 0.20876 | 0.0 | 15.99 Comm | 0.074295 | 0.074295 | 0.074295 | 0.0 | 5.69 Output | 0.00035501 | 0.00035501 | 0.00035501 | 0.0 | 0.03 Modify | 0.0010433 | 0.0010433 | 0.0010433 | 0.0 | 0.08 Other | | 0.1103 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48448 ave 48448 max 48448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48448 Ave neighs/atom = 417.655 Neighbor list builds = 80 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 794457 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 794457 -128.97274 -128.97274 39.867135 -26.32521 31.88858 114.03804 -128.97274 0 794500 -128.97328 -128.97328 2.483871 5.7310228 14.515477 -12.794886 -128.97328 0 794600 -128.97331 -128.97331 -0.24812654 -0.36004539 -0.18254153 -0.2017927 -128.97331 0 794700 -128.97331 -128.97331 -0.010575082 0.072083319 -0.05036364 -0.053444923 -128.97331 0 794800 -128.97331 -128.97331 0.0013837462 -0.16416794 0.039341124 0.12897806 -128.97331 0 794900 -128.97331 -128.97331 -0.00088049566 -0.0075186556 -0.00081730538 0.005694474 -128.97331 0 795000 -128.97331 -128.97331 2.1854122e-05 4.2862767e-05 2.2347403e-05 3.5219463e-07 -128.97331 0 795010 -128.97331 -128.97331 -4.6210951e-07 -1.2185685e-06 1.0758552e-06 -1.2436153e-06 -128.97331 0 Loop time of 1.33736 on 1 procs for 553 steps with 116 atoms 61.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.972741334 -128.973311747 -128.973311747 Force two-norm initial, final = 0.34639 1.09125e-08 Force max component initial, final = 0.319052 3.47929e-09 Final line search alpha, max atom move = 1 3.47929e-09 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0046 | 1.0046 | 1.0046 | 0.0 | 75.12 Neigh | 0.12611 | 0.12611 | 0.12611 | 0.0 | 9.43 Comm | 0.081528 | 0.081528 | 0.081528 | 0.0 | 6.10 Output | 0.00021696 | 0.00021696 | 0.00021696 | 0.0 | 0.02 Modify | 0.0007751 | 0.0007751 | 0.0007751 | 0.0 | 0.06 Other | | 0.1241 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48472 ave 48472 max 48472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48472 Ave neighs/atom = 417.862 Neighbor list builds = 64 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 795010 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 795010 -128.96268 -128.96268 19.517765 -12.260154 15.169524 55.643925 -128.96268 0 795100 -128.96281 -128.96281 2.4597508 -1.4135336 4.5516632 4.2411228 -128.96281 0 795200 -128.96281 -128.96281 0.15795043 0.35413489 0.066194007 0.053522387 -128.96281 0 795300 -128.96281 -128.96281 -0.0063132016 -0.0022275169 -0.0095242277 -0.0071878601 -128.96281 0 795400 -128.96281 -128.96281 -4.3708386e-05 -4.3563917e-05 -9.7377635e-05 9.8163939e-06 -128.96281 0 795488 -128.96281 -128.96281 1.7378305e-08 -7.1907206e-07 6.1253842e-07 1.5866856e-07 -128.96281 0 Loop time of 0.959126 on 1 procs for 478 steps with 116 atoms 76.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.962677895 -128.962814829 -128.962814829 Force two-norm initial, final = 0.168395 2.73785e-09 Force max component initial, final = 0.155698 2.0122e-09 Final line search alpha, max atom move = 1 2.0122e-09 Iterations, force evaluations = 478 956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7527 | 0.7527 | 0.7527 | 0.0 | 78.48 Neigh | 0.059043 | 0.059043 | 0.059043 | 0.0 | 6.16 Comm | 0.04788 | 0.04788 | 0.04788 | 0.0 | 4.99 Output | 0.00020027 | 0.00020027 | 0.00020027 | 0.0 | 0.02 Modify | 0.00078392 | 0.00078392 | 0.00078392 | 0.0 | 0.08 Other | | 0.09852 | | | 10.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48440 ave 48440 max 48440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48440 Ave neighs/atom = 417.586 Neighbor list builds = 60 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 795488 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 795488 -128.96357 -128.96357 0.66804545 1.3821146 2.0051641 -1.3831423 -128.96357 0 795500 -128.96357 -128.96357 0.04445367 0.22143943 -0.087880027 -0.00019839006 -128.96357 0 795600 -128.96357 -128.96357 0.00025598781 0.00030882858 0.00044762086 1.1513995e-05 -128.96357 0 795690 -128.96357 -128.96357 0.00023288881 0.00023137969 3.2669817e-06 0.00046401975 -128.96357 0 Loop time of 0.553817 on 1 procs for 202 steps with 116 atoms 50.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.963573641 -128.963573933 -128.963573933 Force two-norm initial, final = 0.00802281 1.62874e-06 Force max component initial, final = 0.00561102 1.29846e-06 Final line search alpha, max atom move = 1 1.29846e-06 Iterations, force evaluations = 202 404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4728 | 0.4728 | 0.4728 | 0.0 | 85.37 Neigh | 0.0017462 | 0.0017462 | 0.0017462 | 0.0 | 0.32 Comm | 0.024242 | 0.024242 | 0.024242 | 0.0 | 4.38 Output | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.01 Modify | 0.00035834 | 0.00035834 | 0.00035834 | 0.0 | 0.06 Other | | 0.05459 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48461 ave 48461 max 48461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48461 Ave neighs/atom = 417.767 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 795690 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 795690 -128.97549 -128.97549 -23.298662 10.831503 -17.630441 -63.097048 -128.97549 0 795700 -128.9756 -128.9756 0.57132127 5.6422823 13.42199 -17.350308 -128.9756 0 795800 -128.97566 -128.97566 -1.1402703 -1.18419 0.054522391 -2.2911432 -128.97566 0 795900 -128.97566 -128.97566 0.25885927 -0.14361338 0.26887243 0.65131878 -128.97566 0 796000 -128.97566 -128.97566 0.26755755 0.12223397 0.2888776 0.39156107 -128.97566 0 796100 -128.97566 -128.97566 -0.020065125 -0.030265795 -0.0162462 -0.01368338 -128.97566 0 796200 -128.97566 -128.97566 0.0016703718 -0.000654783 0.014351894 -0.0086859962 -128.97566 0 796300 -128.97566 -128.97566 0.00086133428 0.00018949701 0.00098870865 0.0014057972 -128.97566 0 796314 -128.97566 -128.97566 0.00017961495 0.00029123573 0.00014841795 9.9191176e-05 -128.97566 0 Loop time of 1.78904 on 1 procs for 624 steps with 116 atoms 60.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.975486795 -128.975659022 -128.975659022 Force two-norm initial, final = 0.189407 1.00481e-06 Force max component initial, final = 0.176564 8.1489e-07 Final line search alpha, max atom move = 1 8.1489e-07 Iterations, force evaluations = 624 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3426 | 1.3426 | 1.3426 | 0.0 | 75.05 Neigh | 0.18386 | 0.18386 | 0.18386 | 0.0 | 10.28 Comm | 0.10364 | 0.10364 | 0.10364 | 0.0 | 5.79 Output | 0.00037408 | 0.00037408 | 0.00037408 | 0.0 | 0.02 Modify | 0.0013506 | 0.0013506 | 0.0013506 | 0.0 | 0.08 Other | | 0.1572 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48509 ave 48509 max 48509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48509 Ave neighs/atom = 418.181 Neighbor list builds = 60 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 796314 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 796314 -128.9982 -128.9982 -40.201337 26.735473 -32.255544 -115.08394 -128.9982 0 796400 -128.99881 -128.99881 -0.57687623 0.87302419 -2.5114617 -0.092191181 -128.99881 0 796500 -128.99881 -128.99881 -0.94992463 -1.9882808 -0.21849694 -0.64299613 -128.99881 0 796600 -128.99881 -128.99881 0.31631011 0.033536072 0.49933746 0.41605679 -128.99881 0 796700 -128.99881 -128.99881 -0.079468619 -0.21743023 0.087753296 -0.10872892 -128.99881 0 796800 -128.99881 -128.99881 -0.014201217 0.0076661642 -0.021935876 -0.02833394 -128.99881 0 796900 -128.99881 -128.99881 -0.014671433 -0.038788837 -0.0025288148 -0.0026966466 -128.99881 0 797000 -128.99881 -128.99881 -0.052706027 -0.011545157 -0.064121068 -0.082451858 -128.99881 0 797100 -128.99881 -128.99881 0.00012765219 -5.5901997e-06 -2.9736532e-05 0.00041828329 -128.99881 0 797200 -128.99881 -128.99881 0.00011766827 0.00012163847 0.00010230507 0.00012906127 -128.99881 0 797300 -128.99881 -128.99881 2.2684558e-06 1.3713815e-05 1.9414935e-05 -2.6323382e-05 -128.99881 0 797372 -128.99881 -128.99881 3.2887349e-07 1.4403235e-06 -3.5988975e-07 -9.3813243e-08 -128.99881 0 Loop time of 2.82863 on 1 procs for 1058 steps with 116 atoms 62.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.998202705 -128.998814697 -128.998814697 Force two-norm initial, final = 0.34964 4.17343e-09 Force max component initial, final = 0.322014 4.02948e-09 Final line search alpha, max atom move = 1 4.02948e-09 Iterations, force evaluations = 1058 2116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3043 | 2.3043 | 2.3043 | 0.0 | 81.46 Neigh | 0.11717 | 0.11717 | 0.11717 | 0.0 | 4.14 Comm | 0.095651 | 0.095651 | 0.095651 | 0.0 | 3.38 Output | 0.00048614 | 0.00048614 | 0.00048614 | 0.0 | 0.02 Modify | 0.0022478 | 0.0022478 | 0.0022478 | 0.0 | 0.08 Other | | 0.3088 | | | 10.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48501 ave 48501 max 48501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48501 Ave neighs/atom = 418.112 Neighbor list builds = 62 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 797372 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 797372 -129.03105 -129.03105 -58.933356 35.446311 -47.547442 -164.69894 -129.03105 0 797400 -129.03221 -129.03221 -5.4446902 -3.801305 -7.29939 -5.2333757 -129.03221 0 797500 -129.03232 -129.03232 -0.37563776 -0.044181619 -1.1161675 0.033435858 -129.03232 0 797600 -129.03233 -129.03233 0.081613196 0.23923034 -0.04227173 0.047880976 -129.03233 0 797700 -129.03233 -129.03233 0.13623592 0.21236007 0.20018854 -0.0038408413 -129.03233 0 797794 -129.03233 -129.03233 0.016104284 0.024845652 0.0110153 0.012451901 -129.03233 0 Loop time of 1.04072 on 1 procs for 422 steps with 116 atoms 75.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.031050165 -129.032325513 -129.032325513 Force two-norm initial, final = 0.49974 8.78706e-05 Force max component initial, final = 0.460782 6.94944e-05 Final line search alpha, max atom move = 1 6.94944e-05 Iterations, force evaluations = 422 844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7352 | 0.7352 | 0.7352 | 0.0 | 70.64 Neigh | 0.16483 | 0.16483 | 0.16483 | 0.0 | 15.84 Comm | 0.038495 | 0.038495 | 0.038495 | 0.0 | 3.70 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.02 Modify | 0.00076985 | 0.00076985 | 0.00076985 | 0.0 | 0.07 Other | | 0.1012 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48517 ave 48517 max 48517 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48517 Ave neighs/atom = 418.25 Neighbor list builds = 122 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 797794 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 797794 -129.07273 -129.07273 -74.570688 46.123651 -63.177912 -206.6578 -129.07273 0 797800 -129.07406 -129.07406 -47.954358 -38.276867 -69.879967 -35.706241 -129.07406 0 797900 -129.07474 -129.07474 0.29355484 -0.085735799 3.8900882 -2.9236879 -129.07474 0 798000 -129.07476 -129.07476 0.02169955 0.075339475 -0.0024712204 -0.0077696061 -129.07476 0 798100 -129.07476 -129.07476 0.012354863 0.034901267 -0.001555226 0.0037185466 -129.07476 0 798200 -129.07476 -129.07476 0.0058690176 -0.012886438 0.025693221 0.0048002694 -129.07476 0 798300 -129.07476 -129.07476 -0.00018197572 0.00056180838 0.00072803456 -0.0018357701 -129.07476 0 798364 -129.07476 -129.07476 -8.8238501e-07 7.6640633e-06 -9.9157078e-06 -3.9551059e-07 -129.07476 0 Loop time of 1.18948 on 1 procs for 570 steps with 116 atoms 85.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.072731869 -129.074763978 -129.074763978 Force two-norm initial, final = 0.630536 5.57029e-08 Force max component initial, final = 0.578062 2.77309e-08 Final line search alpha, max atom move = 1 2.77309e-08 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87081 | 0.87081 | 0.87081 | 0.0 | 73.21 Neigh | 0.11689 | 0.11689 | 0.11689 | 0.0 | 9.83 Comm | 0.047823 | 0.047823 | 0.047823 | 0.0 | 4.02 Output | 0.00032711 | 0.00032711 | 0.00032711 | 0.0 | 0.03 Modify | 0.0011306 | 0.0011306 | 0.0011306 | 0.0 | 0.10 Other | | 0.1525 | | | 12.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48549 ave 48549 max 48549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48549 Ave neighs/atom = 418.526 Neighbor list builds = 110 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 798364 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 798364 -129.12079 -129.12079 -83.362225 58.592731 -77.083363 -231.59604 -129.12079 0 798400 -129.12324 -129.12324 -3.5242916 -7.7541971 -8.435175 5.6164972 -129.12324 0 798500 -129.12344 -129.12344 -0.39509524 -0.32499174 -1.0158753 0.15558133 -129.12344 0 798600 -129.12344 -129.12344 0.55057839 0.77650641 -0.43517037 1.3103991 -129.12344 0 798700 -129.12344 -129.12344 0.023618816 -0.09458151 -0.041375936 0.20681389 -129.12344 0 798800 -129.12344 -129.12344 -0.042196286 -0.12216428 0.17717616 -0.18160074 -129.12344 0 798900 -129.12344 -129.12344 -0.052528969 -0.0083779309 -0.10555169 -0.043657283 -129.12344 0 799000 -129.12344 -129.12344 -0.010341281 0.010381668 0.0062262579 -0.047631769 -129.12344 0 799100 -129.12344 -129.12344 0.0018366337 0.020501449 -0.048521522 0.033529975 -129.12344 0 799200 -129.12344 -129.12344 0.0003357252 0.00045254752 0.00013456467 0.0004200634 -129.12344 0 799300 -129.12344 -129.12344 6.0120461e-07 -9.37221e-06 7.5351788e-06 3.640645e-06 -129.12344 0 799400 -129.12344 -129.12344 4.6715553e-07 3.0159601e-06 -4.4752571e-07 -1.1669678e-06 -129.12344 0 799426 -129.12344 -129.12344 9.0829503e-09 1.0844507e-08 8.5315592e-09 7.8727843e-09 -129.12344 0 Loop time of 2.22845 on 1 procs for 1062 steps with 116 atoms 80.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.120786791 -129.123438054 -129.123438054 Force two-norm initial, final = 0.716139 1.78897e-10 Force max component initial, final = 0.647666 3.50796e-11 Final line search alpha, max atom move = 1 3.50796e-11 Iterations, force evaluations = 1062 2124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.671 | 1.671 | 1.671 | 0.0 | 74.99 Neigh | 0.20558 | 0.20558 | 0.20558 | 0.0 | 9.23 Comm | 0.10525 | 0.10525 | 0.10525 | 0.0 | 4.72 Output | 0.0005641 | 0.0005641 | 0.0005641 | 0.0 | 0.03 Modify | 0.002121 | 0.002121 | 0.002121 | 0.0 | 0.10 Other | | 0.2439 | | | 10.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48541 ave 48541 max 48541 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48541 Ave neighs/atom = 418.457 Neighbor list builds = 114 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 799426 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 799426 -129.17076 -129.17076 -84.413022 72.163577 -89.724558 -235.67809 -129.17076 0 799500 -129.17349 -129.17349 -8.4942561 -28.936652 -1.7049995 5.1588836 -129.17349 0 799600 -129.17355 -129.17355 -0.83394327 -0.18866082 -2.4597403 0.14657127 -129.17355 0 799700 -129.17355 -129.17355 -0.0046719886 0.085991641 0.14421937 -0.24422698 -129.17355 0 799800 -129.17355 -129.17355 -0.0084750014 -0.00053616032 -0.0079312048 -0.016957639 -129.17355 0 799900 -129.17355 -129.17355 -0.012733475 -0.0041098172 -0.012901455 -0.021189154 -129.17355 0 800000 -129.17355 -129.17355 -0.00026576556 0.00016623758 -0.00059481894 -0.00036871533 -129.17355 0 800049 -129.17355 -129.17355 9.1336898e-05 6.6579616e-05 0.00015757766 4.9853415e-05 -129.17355 0 Loop time of 1.9352 on 1 procs for 623 steps with 116 atoms 62.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.170756011 -129.173550723 -129.173550723 Force two-norm initial, final = 0.74759 5.10675e-07 Force max component initial, final = 0.658907 4.40484e-07 Final line search alpha, max atom move = 1 4.40484e-07 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4943 | 1.4943 | 1.4943 | 0.0 | 77.22 Neigh | 0.12321 | 0.12321 | 0.12321 | 0.0 | 6.37 Comm | 0.095548 | 0.095548 | 0.095548 | 0.0 | 4.94 Output | 0.00029755 | 0.00029755 | 0.00029755 | 0.0 | 0.02 Modify | 0.017145 | 0.017145 | 0.017145 | 0.0 | 0.89 Other | | 0.2047 | | | 10.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48549 ave 48549 max 48549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48549 Ave neighs/atom = 418.526 Neighbor list builds = 115 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 800049 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 800049 -129.21516 -129.21516 -73.3107 85.02408 -99.295331 -205.66085 -129.21516 0 800100 -129.2172 -129.2172 -10.417581 -11.001966 -11.446442 -8.8043341 -129.2172 0 800200 -129.2173 -129.2173 -2.3835539 -1.8981931 -6.1307856 0.87831711 -129.2173 0 800300 -129.21731 -129.21731 0.26926421 0.45663132 0.10137242 0.24978889 -129.21731 0 800400 -129.21731 -129.21731 0.16527433 0.15767507 0.16258754 0.17556038 -129.21731 0 800500 -129.21731 -129.21731 0.011327722 0.016426184 -0.010441776 0.027998758 -129.21731 0 800542 -129.21731 -129.21731 0.0026517395 0.0064039506 0.0019438 -0.00039253223 -129.21731 0 Loop time of 1.73132 on 1 procs for 493 steps with 116 atoms 52.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.215156009 -129.217307692 -129.217307692 Force two-norm initial, final = 0.693008 4.10016e-05 Force max component initial, final = 0.574832 1.78916e-05 Final line search alpha, max atom move = 1 1.78916e-05 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1814 | 1.1814 | 1.1814 | 0.0 | 68.24 Neigh | 0.26209 | 0.26209 | 0.26209 | 0.0 | 15.14 Comm | 0.12862 | 0.12862 | 0.12862 | 0.0 | 7.43 Output | 0.00026798 | 0.00026798 | 0.00026798 | 0.0 | 0.02 Modify | 0.0010951 | 0.0010951 | 0.0010951 | 0.0 | 0.06 Other | | 0.1579 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48605 ave 48605 max 48605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48605 Ave neighs/atom = 419.009 Neighbor list builds = 106 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 800542 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 800542 -129.24314 -129.24314 -44.719411 96.483264 -102.79809 -127.84341 -129.24314 0 800600 -129.24398 -129.24398 -2.264492 -2.7130808 -0.21929082 -3.8611044 -129.24398 0 800700 -129.24401 -129.24401 -0.74693381 -1.4162346 -1.1888183 0.36425143 -129.24401 0 800800 -129.24401 -129.24401 0.081406635 -0.12650077 0.13840032 0.23232036 -129.24401 0 800900 -129.24401 -129.24401 -0.22387958 0.20905264 -0.02806914 -0.85262223 -129.24401 0 801000 -129.24401 -129.24401 -0.17245399 -0.012091945 -0.29100916 -0.21426085 -129.24401 0 801100 -129.24401 -129.24401 -0.029059441 -0.028856974 -0.048327389 -0.0099939615 -129.24401 0 801179 -129.24401 -129.24401 -0.0082021603 -0.012044725 -0.013635031 0.001073276 -129.24401 0 Loop time of 1.63186 on 1 procs for 637 steps with 116 atoms 59.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.243139765 -129.244009141 -129.244009141 Force two-norm initial, final = 0.537814 5.31356e-05 Force max component initial, final = 0.35725 3.81046e-05 Final line search alpha, max atom move = 1 3.81046e-05 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3423 | 1.3423 | 1.3423 | 0.0 | 82.26 Neigh | 0.059971 | 0.059971 | 0.059971 | 0.0 | 3.68 Comm | 0.083457 | 0.083457 | 0.083457 | 0.0 | 5.11 Output | 0.00028753 | 0.00028753 | 0.00028753 | 0.0 | 0.02 Modify | 0.0010331 | 0.0010331 | 0.0010331 | 0.0 | 0.06 Other | | 0.1448 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48613 ave 48613 max 48613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48613 Ave neighs/atom = 419.078 Neighbor list builds = 64 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 801179 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 801179 -129.24243 -129.24243 3.6847313 104.23831 -98.035683 4.8515644 -129.24243 0 801200 -129.24249 -129.24249 -0.00085074113 0.030979026 0.00044522558 -0.033976475 -129.24249 0 801300 -129.24249 -129.24249 -0.039164911 0.0015886473 -0.12295923 0.0038758453 -129.24249 0 801351 -129.24249 -129.24249 -0.026695793 -0.030726214 -0.015731276 -0.033629887 -129.24249 0 Loop time of 0.528872 on 1 procs for 172 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.242427002 -129.242487487 -129.242487487 Force two-norm initial, final = 0.400063 0.000156184 Force max component initial, final = 0.29125 9.39649e-05 Final line search alpha, max atom move = 1 9.39649e-05 Iterations, force evaluations = 172 344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45394 | 0.45394 | 0.45394 | 0.0 | 85.83 Neigh | 0.0016212 | 0.0016212 | 0.0016212 | 0.0 | 0.31 Comm | 0.011349 | 0.011349 | 0.011349 | 0.0 | 2.15 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.02 Modify | 0.00032878 | 0.00032878 | 0.00032878 | 0.0 | 0.06 Other | | 0.06154 | | | 11.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48573 ave 48573 max 48573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48573 Ave neighs/atom = 418.733 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 801351 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 801351 -129.20471 -129.20471 68.372096 104.02715 -83.192558 184.2817 -129.20471 0 801400 -129.20616 -129.20616 -11.314541 -31.361137 10.868348 -13.450833 -129.20616 0 801500 -129.20625 -129.20625 -0.29734685 -0.24695005 0.3422748 -0.98736528 -129.20625 0 801600 -129.20625 -129.20625 -0.0095568075 -0.013814679 0.073764093 -0.088619837 -129.20625 0 801700 -129.20625 -129.20625 -0.028653616 0.023402354 -0.12276972 0.013406519 -129.20625 0 801800 -129.20625 -129.20625 1.1450446e-05 1.0250658e-06 7.5900311e-06 2.5736241e-05 -129.20625 0 801900 -129.20625 -129.20625 2.8248116e-07 3.000282e-07 3.2188364e-07 2.2553164e-07 -129.20625 0 801973 -129.20625 -129.20625 -2.5291321e-09 -9.214866e-10 -4.2658552e-09 -2.4000544e-09 -129.20625 0 Loop time of 2.43848 on 1 procs for 622 steps with 116 atoms 47.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.204705957 -129.206251218 -129.206251218 Force two-norm initial, final = 0.64541 1.8192e-11 Force max component initial, final = 0.514902 1.19236e-11 Final line search alpha, max atom move = 1 1.19236e-11 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.841 | 1.841 | 1.841 | 0.0 | 75.50 Neigh | 0.14403 | 0.14403 | 0.14403 | 0.0 | 5.91 Comm | 0.15981 | 0.15981 | 0.15981 | 0.0 | 6.55 Output | 0.0003438 | 0.0003438 | 0.0003438 | 0.0 | 0.01 Modify | 0.0013659 | 0.0013659 | 0.0013659 | 0.0 | 0.06 Other | | 0.292 | | | 11.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48549 ave 48549 max 48549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48549 Ave neighs/atom = 418.526 Neighbor list builds = 84 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 801973 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 801973 -129.1321 -129.1321 130.45792 91.247601 -62.542241 362.66841 -129.1321 0 802000 -129.13724 -129.13724 -9.6175948 -77.323605 36.909076 11.561745 -129.13724 0 802100 -129.1377 -129.1377 -3.5858308 -18.491668 9.4772167 -1.7430409 -129.1377 0 802200 -129.13773 -129.13773 0.52028226 0.59468852 0.38241166 0.58374661 -129.13773 0 802300 -129.13773 -129.13773 1.180602 0.89661617 1.6799887 0.96520098 -129.13773 0 802400 -129.13774 -129.13774 -0.0018053259 0.025058614 -0.0024499593 -0.028024633 -129.13774 0 802500 -129.13774 -129.13774 -0.0052357072 -0.010219076 -0.02696042 0.021472375 -129.13774 0 802569 -129.13774 -129.13774 0.015784028 0.016340278 0.025171437 0.0058403679 -129.13774 0 Loop time of 1.18746 on 1 procs for 596 steps with 116 atoms 87.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.132098979 -129.137735252 -129.137735252 Force two-norm initial, final = 1.08358 8.6592e-05 Force max component initial, final = 1.01352 7.03773e-05 Final line search alpha, max atom move = 1 7.03773e-05 Iterations, force evaluations = 596 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86546 | 0.86546 | 0.86546 | 0.0 | 72.88 Neigh | 0.1632 | 0.1632 | 0.1632 | 0.0 | 13.74 Comm | 0.055869 | 0.055869 | 0.055869 | 0.0 | 4.70 Output | 0.00029492 | 0.00029492 | 0.00029492 | 0.0 | 0.02 Modify | 0.0010281 | 0.0010281 | 0.0010281 | 0.0 | 0.09 Other | | 0.1016 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48557 ave 48557 max 48557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48557 Ave neighs/atom = 418.595 Neighbor list builds = 142 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 802569 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 802569 -129.03665 -129.03665 178.69288 69.754784 -40.474706 506.79856 -129.03665 0 802600 -129.04613 -129.04613 -4.0903902 2.074081 -0.31494519 -14.030307 -129.04613 0 802700 -129.04695 -129.04695 -1.4491744 -0.85149215 -1.1006626 -2.3953683 -129.04695 0 802800 -129.04704 -129.04704 0.15656223 0.065413201 0.30950022 0.094773276 -129.04704 0 802900 -129.04704 -129.04704 0.15407311 0.09563344 0.28741777 0.079168129 -129.04704 0 803000 -129.04704 -129.04704 0.14518265 0.0021967598 0.28974387 0.14360731 -129.04704 0 803100 -129.04704 -129.04704 0.025391695 -0.017308223 -0.053121294 0.1466046 -129.04704 0 803200 -129.04704 -129.04704 0.036728047 0.053000236 0.098388366 -0.041204461 -129.04704 0 803300 -129.04704 -129.04704 -0.038013109 0.088827449 -0.28221322 0.079346447 -129.04704 0 803400 -129.04704 -129.04704 0.023329776 0.048744725 -0.03507095 0.056315554 -129.04704 0 803500 -129.04704 -129.04704 -0.0033128494 0.0083037881 -0.0073150456 -0.010927291 -129.04704 0 803600 -129.04704 -129.04704 -0.0022977288 0.0045544303 -0.0034691576 -0.0079784592 -129.04704 0 803643 -129.04704 -129.04704 -0.00010540086 -0.00010465587 -0.00010223353 -0.00010931318 -129.04704 0 Loop time of 2.76644 on 1 procs for 1074 steps with 116 atoms 63.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.036650253 -129.047043328 -129.047043328 Force two-norm initial, final = 1.46841 5.66382e-07 Force max component initial, final = 1.41681 3.05564e-07 Final line search alpha, max atom move = 1 3.05564e-07 Iterations, force evaluations = 1074 2148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0409 | 2.0409 | 2.0409 | 0.0 | 73.77 Neigh | 0.27416 | 0.27416 | 0.27416 | 0.0 | 9.91 Comm | 0.15801 | 0.15801 | 0.15801 | 0.0 | 5.71 Output | 0.00056863 | 0.00056863 | 0.00056863 | 0.0 | 0.02 Modify | 0.0022073 | 0.0022073 | 0.0022073 | 0.0 | 0.08 Other | | 0.2906 | | | 10.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48517 ave 48517 max 48517 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48517 Ave neighs/atom = 418.25 Neighbor list builds = 124 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 803643 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 803643 -128.93313 -128.93313 202.5366 42.629458 -22.964877 587.94523 -128.93313 0 803700 -128.94593 -128.94593 -10.210491 -40.65942 20.759262 -10.731315 -128.94593 0 803800 -128.94645 -128.94645 0.00059311368 -1.0716311 1.8180651 -0.74465463 -128.94645 0 803900 -128.94645 -128.94645 0.032579003 0.23728549 -0.12064056 -0.018907919 -128.94645 0 804000 -128.94645 -128.94645 0.1136738 0.16102837 0.35333958 -0.17334655 -128.94645 0 804100 -128.94645 -128.94645 0.37804714 0.27017542 0.52361164 0.34035435 -128.94645 0 804200 -128.94645 -128.94645 -0.077988808 -0.17276373 -0.096447505 0.035244811 -128.94645 0 804300 -128.94645 -128.94645 -0.037066023 -0.15420123 -0.10019054 0.1431937 -128.94645 0 804400 -128.94645 -128.94645 0.032274971 0.046318963 0.035782851 0.014723098 -128.94645 0 804500 -128.94645 -128.94645 0.0052479456 0.010045823 0.00068590017 0.0050121135 -128.94645 0 804600 -128.94645 -128.94645 0.00031534038 0.00027083553 0.00022804128 0.00044714434 -128.94645 0 804700 -128.94645 -128.94645 -1.7332126e-06 -2.0324426e-06 -1.7803974e-06 -1.3867976e-06 -128.94645 0 804800 -128.94645 -128.94645 1.3113615e-09 -1.1740423e-10 2.3288687e-09 1.7226199e-09 -128.94645 0 804900 -128.94645 -128.94645 1.9135298e-10 -3.2861255e-11 3.893381e-10 2.1758208e-10 -128.94645 0 804902 -128.94645 -128.94645 6.3217967e-10 4.1059676e-10 1.267349e-09 2.1859321e-10 -128.94645 0 Loop time of 3.13503 on 1 procs for 1259 steps with 116 atoms 69.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.933130837 -128.946451199 -128.946451199 Force two-norm initial, final = 1.68845 3.91703e-12 Force max component initial, final = 1.64447 3.54668e-12 Final line search alpha, max atom move = 1 3.54668e-12 Iterations, force evaluations = 1259 2518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5806 | 2.5806 | 2.5806 | 0.0 | 82.31 Neigh | 0.13454 | 0.13454 | 0.13454 | 0.0 | 4.29 Comm | 0.13762 | 0.13762 | 0.13762 | 0.0 | 4.39 Output | 0.00061631 | 0.00061631 | 0.00061631 | 0.0 | 0.02 Modify | 0.0027113 | 0.0027113 | 0.0027113 | 0.0 | 0.09 Other | | 0.2789 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48493 ave 48493 max 48493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48493 Ave neighs/atom = 418.043 Neighbor list builds = 132 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 804902 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 804902 -128.83186 -128.83186 205.19363 16.383478 -10.37857 609.57598 -128.83186 0 805000 -128.84556 -128.84556 4.4331405 3.4799264 3.4391064 6.3803887 -128.84556 0 805100 -128.84576 -128.84576 -1.0309966 2.1004935 -4.5742793 -0.61920408 -128.84576 0 805200 -128.84577 -128.84577 -0.0057072238 -0.139868 -0.039994387 0.16274072 -128.84577 0 805300 -128.84577 -128.84577 0.074836711 -0.054385434 0.21030645 0.068589121 -128.84577 0 805400 -128.84577 -128.84577 0.13390581 0.11477399 -0.0014574948 0.28840094 -128.84577 0 805500 -128.84577 -128.84577 0.047074456 0.059170575 -0.022147864 0.10420066 -128.84577 0 805600 -128.84577 -128.84577 0.0514274 0.12034609 0.0459513 -0.012015186 -128.84577 0 805676 -128.84577 -128.84577 -0.015240562 -0.035300641 -0.0025602621 -0.0078607821 -128.84577 0 Loop time of 1.77049 on 1 procs for 774 steps with 116 atoms 73.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.831864739 -128.845768534 -128.845768534 Force two-norm initial, final = 1.7455 0.000102503 Force max component initial, final = 1.70593 9.88614e-05 Final line search alpha, max atom move = 1 9.88614e-05 Iterations, force evaluations = 774 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2039 | 1.2039 | 1.2039 | 0.0 | 68.00 Neigh | 0.32059 | 0.32059 | 0.32059 | 0.0 | 18.11 Comm | 0.081936 | 0.081936 | 0.081936 | 0.0 | 4.63 Output | 0.00028586 | 0.00028586 | 0.00028586 | 0.0 | 0.02 Modify | 0.0015717 | 0.0015717 | 0.0015717 | 0.0 | 0.09 Other | | 0.1622 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48461 ave 48461 max 48461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48461 Ave neighs/atom = 417.767 Neighbor list builds = 167 Dangerous builds = 115 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 805676 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 805676 -128.73864 -128.73864 194.28377 -1.410869 -3.2631898 587.52537 -128.73864 0 805700 -128.74995 -128.74995 0.98260595 40.476844 -44.535826 7.0067995 -128.74995 0 805800 -128.75135 -128.75135 3.1243609 -0.26119116 2.7933763 6.8408977 -128.75135 0 805900 -128.7514 -128.7514 -0.40324645 -0.89376693 -0.15202866 -0.16394377 -128.7514 0 806000 -128.75141 -128.75141 -0.013761711 -0.013043251 -0.050137614 0.021895733 -128.75141 0 806100 -128.75141 -128.75141 -0.038888426 -0.080083182 -0.026296655 -0.010285441 -128.75141 0 806200 -128.75141 -128.75141 -0.015834886 -0.010371846 -0.017784656 -0.019348156 -128.75141 0 806300 -128.75141 -128.75141 -0.009576363 2.0541539e-05 -0.01588018 -0.01286945 -128.75141 0 806400 -128.75141 -128.75141 -0.01232389 -0.011366589 -0.011498708 -0.014106373 -128.75141 0 806500 -128.75141 -128.75141 -0.00015173289 -0.0015696319 0.0011681316 -5.3698353e-05 -128.75141 0 806600 -128.75141 -128.75141 -3.146228e-09 -5.6833369e-08 2.4673441e-08 2.2721244e-08 -128.75141 0 806678 -128.75141 -128.75141 6.4473153e-11 8.4198543e-12 -4.6267843e-10 6.4767803e-10 -128.75141 0 Loop time of 3.41598 on 1 procs for 1002 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.73863901 -128.751407019 -128.751407019 Force two-norm initial, final = 1.68144 5.21992e-12 Force max component initial, final = 1.6452 1.81356e-12 Final line search alpha, max atom move = 1 1.81356e-12 Iterations, force evaluations = 1002 2004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5755 | 2.5755 | 2.5755 | 0.0 | 75.40 Neigh | 0.23191 | 0.23191 | 0.23191 | 0.0 | 6.79 Comm | 0.21151 | 0.21151 | 0.21151 | 0.0 | 6.19 Output | 0.00048971 | 0.00048971 | 0.00048971 | 0.0 | 0.01 Modify | 0.0099695 | 0.0099695 | 0.0099695 | 0.0 | 0.29 Other | | 0.3866 | | | 11.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48405 ave 48405 max 48405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48405 Ave neighs/atom = 417.284 Neighbor list builds = 125 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 806678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 806678 -128.65584 -128.65584 175.93469 -13.615019 0.5225316 540.89657 -128.65584 0 806700 -128.6653 -128.6653 -6.9479177 38.126918 -22.672477 -36.298195 -128.6653 0 806800 -128.66645 -128.66645 2.0213966 -6.4254475 6.2039669 6.2856703 -128.66645 0 806900 -128.66653 -128.66653 -0.17858576 -0.74179315 1.3674511 -1.1614152 -128.66653 0 807000 -128.66653 -128.66653 -0.95897138 -0.049668066 -1.2031611 -1.624085 -128.66653 0 807100 -128.66654 -128.66654 -0.20485724 -0.28016363 -0.10940951 -0.22499857 -128.66654 0 807200 -128.66654 -128.66654 0.0036463601 0.025897805 -0.071903086 0.056944361 -128.66654 0 807300 -128.66654 -128.66654 -0.080357301 -0.079990233 -0.063406621 -0.097675048 -128.66654 0 807400 -128.66654 -128.66654 -0.0097785563 -0.013670838 0.00043788321 -0.016102714 -128.66654 0 807500 -128.66654 -128.66654 0.00014486286 0.0022818412 0.00031591896 -0.0021631716 -128.66654 0 807552 -128.66654 -128.66654 -0.00029301469 0.00013092094 -0.0010973674 8.7402393e-05 -128.66654 0 Loop time of 2.29144 on 1 procs for 874 steps with 116 atoms 69.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.6558402 -128.666535815 -128.666535815 Force two-norm initial, final = 1.5482 3.30391e-06 Force max component initial, final = 1.51553 3.07623e-06 Final line search alpha, max atom move = 1 3.07623e-06 Iterations, force evaluations = 874 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6145 | 1.6145 | 1.6145 | 0.0 | 70.46 Neigh | 0.29839 | 0.29839 | 0.29839 | 0.0 | 13.02 Comm | 0.10972 | 0.10972 | 0.10972 | 0.0 | 4.79 Output | 0.00060225 | 0.00060225 | 0.00060225 | 0.0 | 0.03 Modify | 0.0018451 | 0.0018451 | 0.0018451 | 0.0 | 0.08 Other | | 0.2664 | | | 11.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48359 ave 48359 max 48359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48359 Ave neighs/atom = 416.888 Neighbor list builds = 186 Dangerous builds = 122 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 807552 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 807552 -128.65337 -128.65337 25.021672 6.2373668 -8.0484598 76.876109 -128.65337 0 807600 -128.6536 -128.6536 3.8683553 -2.2693846 5.434375 8.4400753 -128.6536 0 807700 -128.65361 -128.65361 -0.27608391 0.37503014 -0.7733992 -0.42988266 -128.65361 0 807800 -128.65361 -128.65361 -0.20294356 0.042787275 -0.2851237 -0.36649426 -128.65361 0 807900 -128.65361 -128.65361 0.074991261 0.12304009 -0.26583693 0.36777062 -128.65361 0 808000 -128.65361 -128.65361 -0.038382811 -0.033275723 -0.03632578 -0.04554693 -128.65361 0 808100 -128.65361 -128.65361 -0.0054230836 -0.007732889 -0.0026258091 -0.0059105528 -128.65361 0 808134 -128.65361 -128.65361 -0.00050695562 -0.00030974323 0.00013221622 -0.0013433398 -128.65361 0 Loop time of 1.13025 on 1 procs for 582 steps with 116 atoms 86.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.653369268 -128.653611397 -128.653611397 Force two-norm initial, final = 0.221823 4.02937e-06 Force max component initial, final = 0.215518 3.76598e-06 Final line search alpha, max atom move = 1 3.76598e-06 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89169 | 0.89169 | 0.89169 | 0.0 | 78.89 Neigh | 0.078458 | 0.078458 | 0.078458 | 0.0 | 6.94 Comm | 0.042093 | 0.042093 | 0.042093 | 0.0 | 3.72 Output | 0.00023603 | 0.00023603 | 0.00023603 | 0.0 | 0.02 Modify | 0.00099158 | 0.00099158 | 0.00099158 | 0.0 | 0.09 Other | | 0.1168 | | | 10.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48383 ave 48383 max 48383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48383 Ave neighs/atom = 417.095 Neighbor list builds = 68 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 808134 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 808134 -128.57129 -128.57129 155.85655 -16.979642 1.1515696 483.39773 -128.57129 0 808200 -128.57947 -128.57947 -9.3638724 -1.12987 -24.383913 -2.5778344 -128.57947 0 808300 -128.57976 -128.57976 0.83412626 0.43113575 0.332141 1.739102 -128.57976 0 808400 -128.57978 -128.57978 -0.073947347 0.017721748 -0.12561927 -0.11394452 -128.57978 0 808500 -128.57978 -128.57978 0.085739382 -0.14102833 0.34569425 0.052552223 -128.57978 0 808600 -128.57978 -128.57978 0.10058248 0.029230764 0.17734081 0.095175884 -128.57978 0 808700 -128.57978 -128.57978 -0.050131426 -0.013499929 -0.082347009 -0.054547342 -128.57978 0 808800 -128.57978 -128.57978 0.036096503 0.037731682 0.036811054 0.033746775 -128.57978 0 808900 -128.57978 -128.57978 -0.0082872032 0.079486385 0.092023409 -0.1963714 -128.57978 0 809000 -128.57978 -128.57978 0.00044710419 -0.0053293521 0.0064286453 0.00024201928 -128.57978 0 809100 -128.57978 -128.57978 -7.1334818e-05 -8.5445276e-05 -5.5017615e-05 -7.3541562e-05 -128.57978 0 809200 -128.57978 -128.57978 1.770441e-07 1.0399338e-07 1.9866753e-07 2.284714e-07 -128.57978 0 809300 -128.57978 -128.57978 4.2665011e-09 8.7298637e-09 4.6189588e-09 -5.4931927e-10 -128.57978 0 809330 -128.57978 -128.57978 2.5101662e-08 -5.8052209e-09 2.2720487e-08 5.8389721e-08 -128.57978 0 Loop time of 2.56968 on 1 procs for 1196 steps with 116 atoms 75.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.571291983 -128.579776845 -128.579776845 Force two-norm initial, final = 1.38378 1.77375e-10 Force max component initial, final = 1.3553 1.63706e-10 Final line search alpha, max atom move = 1 1.63706e-10 Iterations, force evaluations = 1196 2392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0478 | 2.0478 | 2.0478 | 0.0 | 79.69 Neigh | 0.14454 | 0.14454 | 0.14454 | 0.0 | 5.62 Comm | 0.096833 | 0.096833 | 0.096833 | 0.0 | 3.77 Output | 0.00058079 | 0.00058079 | 0.00058079 | 0.0 | 0.02 Modify | 0.0020566 | 0.0020566 | 0.0020566 | 0.0 | 0.08 Other | | 0.2778 | | | 10.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48351 ave 48351 max 48351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48351 Ave neighs/atom = 416.819 Neighbor list builds = 132 Dangerous builds = 86 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 809330 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 809330 -128.51099 -128.51099 130.67607 -22.958901 2.5494059 412.4377 -128.51099 0 809400 -128.51708 -128.51708 -0.71136538 -6.1538642 -3.5172317 7.5369997 -128.51708 0 809500 -128.51724 -128.51724 -0.24106236 -0.44403983 -0.36650488 0.087357637 -128.51724 0 809600 -128.51724 -128.51724 -0.078044798 -0.28332746 0.023474974 0.025718095 -128.51724 0 809700 -128.51724 -128.51724 -0.058948786 -0.058184432 -0.061415282 -0.057246642 -128.51724 0 809800 -128.51724 -128.51724 -0.076541795 0.0044425728 -0.089018556 -0.1450494 -128.51724 0 809900 -128.51724 -128.51724 -0.12871083 -0.02760452 -0.18385308 -0.1746749 -128.51724 0 810000 -128.51724 -128.51724 -0.078980668 -0.23668549 -0.020645473 0.020388964 -128.51724 0 810100 -128.51724 -128.51724 0.066364357 0.10873403 0.077868143 0.012490897 -128.51724 0 810200 -128.51724 -128.51724 8.3986107e-06 7.874638e-07 -5.8877184e-05 8.3285552e-05 -128.51724 0 810300 -128.51724 -128.51724 -4.6794762e-06 -5.2519626e-06 -2.9251861e-06 -5.8612799e-06 -128.51724 0 810400 -128.51724 -128.51724 -4.7103331e-08 1.1055113e-07 -4.1935336e-08 -2.0992579e-07 -128.51724 0 810500 -128.51724 -128.51724 -1.7855704e-09 -2.111514e-09 -1.9854547e-09 -1.2597424e-09 -128.51724 0 810551 -128.51724 -128.51724 8.5530403e-09 9.4785832e-10 6.0413446e-09 1.8669918e-08 -128.51724 0 Loop time of 2.16221 on 1 procs for 1221 steps with 116 atoms 84.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.510985049 -128.517238929 -128.517238929 Force two-norm initial, final = 1.18191 5.57546e-11 Force max component initial, final = 1.15694 5.23716e-11 Final line search alpha, max atom move = 1 5.23716e-11 Iterations, force evaluations = 1221 2442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7513 | 1.7513 | 1.7513 | 0.0 | 81.00 Neigh | 0.13282 | 0.13282 | 0.13282 | 0.0 | 6.14 Comm | 0.080782 | 0.080782 | 0.080782 | 0.0 | 3.74 Output | 0.00046635 | 0.00046635 | 0.00046635 | 0.0 | 0.02 Modify | 0.001992 | 0.001992 | 0.001992 | 0.0 | 0.09 Other | | 0.1949 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48319 ave 48319 max 48319 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48319 Ave neighs/atom = 416.543 Neighbor list builds = 108 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 810551 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 810551 -128.46124 -128.46124 106.12251 -24.87456 1.2396743 342.00241 -128.46124 0 810600 -128.46524 -128.46524 -9.9569583 -10.552317 -12.728083 -6.5904749 -128.46524 0 810700 -128.46558 -128.46558 0.9099278 0.45356529 1.4160896 0.86012853 -128.46558 0 810800 -128.4656 -128.4656 0.49110381 0.8796761 0.57236575 0.021269575 -128.4656 0 810900 -128.4656 -128.4656 -0.12183014 -0.58422123 0.13095571 0.087775114 -128.4656 0 811000 -128.4656 -128.4656 0.1428606 0.37922751 0.20312233 -0.15376803 -128.4656 0 811100 -128.46561 -128.46561 -0.0045157902 -0.0031610793 -0.0087568676 -0.0016294237 -128.46561 0 811200 -128.46561 -128.46561 0.0058817933 8.4649812e-05 0.0074278844 0.010132846 -128.46561 0 811300 -128.46561 -128.46561 -0.0041012189 -0.0067704638 -0.0020852255 -0.0034479673 -128.46561 0 811371 -128.46561 -128.46561 1.8569817e-06 1.4670933e-06 2.1716854e-06 1.9321663e-06 -128.46561 0 Loop time of 1.57082 on 1 procs for 820 steps with 116 atoms 85.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.461243843 -128.465605006 -128.465605006 Force two-norm initial, final = 0.981182 1.2761e-08 Force max component initial, final = 0.959795 6.09668e-09 Final line search alpha, max atom move = 1 6.09668e-09 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1445 | 1.1445 | 1.1445 | 0.0 | 72.86 Neigh | 0.17935 | 0.17935 | 0.17935 | 0.0 | 11.42 Comm | 0.079262 | 0.079262 | 0.079262 | 0.0 | 5.05 Output | 0.00031376 | 0.00031376 | 0.00031376 | 0.0 | 0.02 Modify | 0.0014639 | 0.0014639 | 0.0014639 | 0.0 | 0.09 Other | | 0.166 | | | 10.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48199 ave 48199 max 48199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48199 Ave neighs/atom = 415.509 Neighbor list builds = 170 Dangerous builds = 125 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 811371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 811371 -128.42154 -128.42154 84.459472 -22.158837 1.5293477 274.00791 -128.42154 0 811400 -128.42414 -128.42414 3.4818995 3.800147 3.6300593 3.0154923 -128.42414 0 811500 -128.42437 -128.42437 -0.5305148 -1.6583599 -0.15155702 0.21837258 -128.42437 0 811600 -128.42438 -128.42438 0.23807924 0.11907246 0.2765943 0.31857096 -128.42438 0 811700 -128.42438 -128.42438 0.11701975 0.15530375 -0.027216475 0.22297198 -128.42438 0 811800 -128.42438 -128.42438 -0.020476309 0.025597584 -0.055108228 -0.031918284 -128.42438 0 811900 -128.42438 -128.42438 0.024117888 0.023699404 0.01670076 0.031953499 -128.42438 0 811927 -128.42438 -128.42438 0.0017802871 -0.00033667171 -0.00049864 0.006176173 -128.42438 0 Loop time of 1.07545 on 1 procs for 556 steps with 116 atoms 79.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.421541286 -128.424376561 -128.424376561 Force two-norm initial, final = 0.786625 1.78042e-05 Force max component initial, final = 0.769268 1.73395e-05 Final line search alpha, max atom move = 1 1.73395e-05 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76784 | 0.76784 | 0.76784 | 0.0 | 71.40 Neigh | 0.14375 | 0.14375 | 0.14375 | 0.0 | 13.37 Comm | 0.052247 | 0.052247 | 0.052247 | 0.0 | 4.86 Output | 0.00020719 | 0.00020719 | 0.00020719 | 0.0 | 0.02 Modify | 0.00092816 | 0.00092816 | 0.00092816 | 0.0 | 0.09 Other | | 0.1105 | | | 10.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48183 ave 48183 max 48183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48183 Ave neighs/atom = 415.371 Neighbor list builds = 96 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 811927 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 811927 -128.39137 -128.39137 62.820773 -20.194428 1.7600535 206.89669 -128.39137 0 812000 -128.393 -128.393 -1.0606475 -0.49142078 -5.7425139 3.0519921 -128.393 0 812100 -128.39302 -128.39302 0.25670306 0.085334334 0.46744683 0.217328 -128.39302 0 812200 -128.39302 -128.39302 0.052166341 0.1010998 0.040429482 0.014969742 -128.39302 0 812300 -128.39302 -128.39302 0.024670764 0.003406855 0.07751965 -0.0069142138 -128.39302 0 812400 -128.39302 -128.39302 0.041609156 0.020050519 0.034539748 0.0702372 -128.39302 0 812500 -128.39302 -128.39302 -0.0085111303 -0.010688126 0.010691006 -0.025536271 -128.39302 0 812600 -128.39302 -128.39302 -0.0066763196 -0.0059798938 -0.0071669001 -0.0068821649 -128.39302 0 812661 -128.39302 -128.39302 0.003651111 0.0031293077 0.0033938067 0.0044302187 -128.39302 0 Loop time of 1.6299 on 1 procs for 734 steps with 116 atoms 74.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.391371792 -128.393024374 -128.393024374 Force two-norm initial, final = 0.594975 1.84021e-05 Force max component initial, final = 0.581037 1.24416e-05 Final line search alpha, max atom move = 1 1.24416e-05 Iterations, force evaluations = 734 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3028 | 1.3028 | 1.3028 | 0.0 | 79.93 Neigh | 0.097874 | 0.097874 | 0.097874 | 0.0 | 6.00 Comm | 0.068721 | 0.068721 | 0.068721 | 0.0 | 4.22 Output | 0.0002718 | 0.0002718 | 0.0002718 | 0.0 | 0.02 Modify | 0.0013909 | 0.0013909 | 0.0013909 | 0.0 | 0.09 Other | | 0.1588 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48191 ave 48191 max 48191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48191 Ave neighs/atom = 415.44 Neighbor list builds = 92 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 812661 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 812661 -128.37029 -128.37029 43.76737 -13.961223 0.67657998 144.58675 -128.37029 0 812700 -128.37102 -128.37102 2.6115593 1.5909193 5.0242797 1.2194787 -128.37102 0 812800 -128.3711 -128.3711 -1.3423069 0.48003496 -1.8005658 -2.70639 -128.3711 0 812900 -128.3711 -128.3711 -0.0036548797 0.0072414017 -0.0017335376 -0.016472503 -128.3711 0 813000 -128.3711 -128.3711 0.0014581834 0.005581907 0.0055033692 -0.006710726 -128.3711 0 813100 -128.3711 -128.3711 -0.00083096013 -0.00018117207 -0.001315972 -0.00099573634 -128.3711 0 813170 -128.3711 -128.3711 -8.462033e-06 2.6364948e-05 -0.00018930649 0.00013755544 -128.3711 0 Loop time of 0.822622 on 1 procs for 509 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.370286503 -128.371103415 -128.371103415 Force two-norm initial, final = 0.415715 6.74889e-07 Force max component initial, final = 0.406146 5.31846e-07 Final line search alpha, max atom move = 1 5.31846e-07 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60862 | 0.60862 | 0.60862 | 0.0 | 73.99 Neigh | 0.091264 | 0.091264 | 0.091264 | 0.0 | 11.09 Comm | 0.039014 | 0.039014 | 0.039014 | 0.0 | 4.74 Output | 0.00023532 | 0.00023532 | 0.00023532 | 0.0 | 0.03 Modify | 0.00095034 | 0.00095034 | 0.00095034 | 0.0 | 0.12 Other | | 0.08254 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48199 ave 48199 max 48199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48199 Ave neighs/atom = 415.509 Neighbor list builds = 88 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 813170 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 813170 -128.35801 -128.35801 24.872016 -8.7461662 0.35949362 83.002721 -128.35801 0 813200 -128.35826 -128.35826 0.76009803 -0.68820206 3.1402397 -0.17174353 -128.35826 0 813300 -128.35829 -128.35829 0.35779719 2.0781196 -0.56626221 -0.4384658 -128.35829 0 813400 -128.35829 -128.35829 -0.14356587 0.15448424 -0.12431305 -0.46086879 -128.35829 0 813500 -128.35829 -128.35829 -0.0022279549 -0.0035431542 -0.022904063 0.019763353 -128.35829 0 813600 -128.35829 -128.35829 -0.00027080435 0.0017869994 0.0034479091 -0.0060473216 -128.35829 0 813700 -128.35829 -128.35829 -2.5645521e-06 -9.24187e-07 -4.6730479e-06 -2.0964213e-06 -128.35829 0 813800 -128.35829 -128.35829 2.1528908e-08 2.0450681e-08 2.9055472e-08 1.5080571e-08 -128.35829 0 813829 -128.35829 -128.35829 -1.0246925e-10 -3.6359323e-09 -1.4379096e-09 4.7664341e-09 -128.35829 0 Loop time of 1.75633 on 1 procs for 659 steps with 116 atoms 66.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.358010834 -128.358290476 -128.358290476 Force two-norm initial, final = 0.238935 2.80452e-11 Force max component initial, final = 0.233196 1.33913e-11 Final line search alpha, max atom move = 1 1.33913e-11 Iterations, force evaluations = 659 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4425 | 1.4425 | 1.4425 | 0.0 | 82.13 Neigh | 0.083048 | 0.083048 | 0.083048 | 0.0 | 4.73 Comm | 0.053731 | 0.053731 | 0.053731 | 0.0 | 3.06 Output | 0.00029469 | 0.00029469 | 0.00029469 | 0.0 | 0.02 Modify | 0.0013547 | 0.0013547 | 0.0013547 | 0.0 | 0.08 Other | | 0.1754 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48231 ave 48231 max 48231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48231 Ave neighs/atom = 415.784 Neighbor list builds = 64 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 813829 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 813829 -128.35439 -128.35439 9.3025624 1.2207133 0.13163341 26.55534 -128.35439 0 813900 -128.35442 -128.35442 0.95626489 1.7566019 -0.86818632 1.9803791 -128.35442 0 814000 -128.35442 -128.35442 0.032115224 0.046790277 -0.0035456919 0.053101086 -128.35442 0 814100 -128.35442 -128.35442 0.0013669216 -0.0038886903 0.0020235263 0.005965929 -128.35442 0 814200 -128.35442 -128.35442 -3.0837799e-08 6.5132989e-07 9.5972177e-07 -1.7035651e-06 -128.35442 0 814300 -128.35442 -128.35442 3.4977855e-09 6.5375782e-08 -3.9174649e-08 -1.5707777e-08 -128.35442 0 814400 -128.35442 -128.35442 -3.302661e-09 -4.9128441e-09 -3.3451082e-09 -1.6500307e-09 -128.35442 0 814402 -128.35442 -128.35442 -9.8704497e-10 5.6405629e-10 7.6622934e-10 -4.2914205e-09 -128.35442 0 Loop time of 1.31399 on 1 procs for 573 steps with 116 atoms 75.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.354393204 -128.3544205 -128.3544205 Force two-norm initial, final = 0.0759987 1.45496e-11 Force max component initial, final = 0.0746146 1.2058e-11 Final line search alpha, max atom move = 1 1.2058e-11 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0876 | 1.0876 | 1.0876 | 0.0 | 82.77 Neigh | 0.026976 | 0.026976 | 0.026976 | 0.0 | 2.05 Comm | 0.05995 | 0.05995 | 0.05995 | 0.0 | 4.56 Output | 0.00029325 | 0.00029325 | 0.00029325 | 0.0 | 0.02 Modify | 0.0012412 | 0.0012412 | 0.0012412 | 0.0 | 0.09 Other | | 0.138 | | | 10.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48263 ave 48263 max 48263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48263 Ave neighs/atom = 416.06 Neighbor list builds = 22 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 814402 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 814402 -128.35935 -128.35935 -8.6695283 3.5318486 0.57548972 -30.115923 -128.35935 0 814500 -128.35939 -128.35939 0.55137797 -0.047048613 0.68440885 1.0167737 -128.35939 0 814600 -128.35939 -128.35939 0.0078857653 0.028383546 0.29386072 -0.29858697 -128.35939 0 814700 -128.35939 -128.35939 -0.22171807 -0.055175612 -0.11458215 -0.49539645 -128.35939 0 814800 -128.35939 -128.35939 -0.024083853 0.016063834 -0.10825396 0.019938564 -128.35939 0 814900 -128.35939 -128.35939 -0.00027842557 0.0014786758 -0.0047260641 0.0024121116 -128.35939 0 815000 -128.35939 -128.35939 0.0033213987 0.0071424232 -0.0014341306 0.0042559036 -128.35939 0 815100 -128.35939 -128.35939 -7.7511028e-05 -0.0001223681 -0.00013562727 2.5462286e-05 -128.35939 0 815157 -128.35939 -128.35939 -0.00013012417 -0.00019314485 -6.8445689e-05 -0.00012878197 -128.35939 0 Loop time of 1.70763 on 1 procs for 755 steps with 116 atoms 66.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.359349442 -128.359389023 -128.359389023 Force two-norm initial, final = 0.0869216 6.81054e-07 Force max component initial, final = 0.0846221 5.42692e-07 Final line search alpha, max atom move = 1 5.42692e-07 Iterations, force evaluations = 755 1510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4083 | 1.4083 | 1.4083 | 0.0 | 82.47 Neigh | 0.034673 | 0.034673 | 0.034673 | 0.0 | 2.03 Comm | 0.065731 | 0.065731 | 0.065731 | 0.0 | 3.85 Output | 0.00037456 | 0.00037456 | 0.00037456 | 0.0 | 0.02 Modify | 0.0013566 | 0.0013566 | 0.0013566 | 0.0 | 0.08 Other | | 0.1972 | | | 11.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48215 ave 48215 max 48215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48215 Ave neighs/atom = 415.647 Neighbor list builds = 22 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 815157 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 815157 -128.37292 -128.37292 -26.995092 7.7388818 -1.0345627 -87.689596 -128.37292 0 815200 -128.37322 -128.37322 -0.52447027 -0.69351138 -0.67287461 -0.20702482 -128.37322 0 815300 -128.37324 -128.37324 -0.16822527 -0.46552831 -0.16200813 0.12286063 -128.37324 0 815400 -128.37324 -128.37324 -0.023923526 -0.50310519 0.50906142 -0.077726812 -128.37324 0 815500 -128.37324 -128.37324 0.068421882 0.077765484 0.025310321 0.10218984 -128.37324 0 815600 -128.37324 -128.37324 -0.0027224313 -1.7648629e-05 -0.002950484 -0.0051991612 -128.37324 0 815700 -128.37324 -128.37324 -3.1892964e-05 9.623581e-05 -0.00088411653 0.00069220183 -128.37324 0 815800 -128.37324 -128.37324 -4.2770011e-06 2.6964773e-05 -2.4305163e-05 -1.5490613e-05 -128.37324 0 815900 -128.37324 -128.37324 -5.1065994e-06 -4.5149403e-06 -6.6136474e-06 -4.1912106e-06 -128.37324 0 815974 -128.37324 -128.37324 -3.820175e-08 -6.8353369e-08 -2.147271e-08 -2.4779172e-08 -128.37324 0 Loop time of 1.63958 on 1 procs for 817 steps with 116 atoms 75.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.372922299 -128.373241896 -128.373241896 Force two-norm initial, final = 0.251903 2.18728e-10 Force max component initial, final = 0.246388 1.92035e-10 Final line search alpha, max atom move = 1 1.92035e-10 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2726 | 1.2726 | 1.2726 | 0.0 | 77.62 Neigh | 0.15985 | 0.15985 | 0.15985 | 0.0 | 9.75 Comm | 0.056659 | 0.056659 | 0.056659 | 0.0 | 3.46 Output | 0.00037885 | 0.00037885 | 0.00037885 | 0.0 | 0.02 Modify | 0.0014248 | 0.0014248 | 0.0014248 | 0.0 | 0.09 Other | | 0.1486 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48207 ave 48207 max 48207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48207 Ave neighs/atom = 415.578 Neighbor list builds = 68 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 815974 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 815974 -128.39532 -128.39532 -44.385233 11.008152 -1.5977338 -142.56612 -128.39532 0 816000 -128.39607 -128.39607 6.8308184 8.5884262 6.0425842 5.8614446 -128.39607 0 816100 -128.39617 -128.39617 -4.5022907 8.9876724 -13.242199 -9.2523453 -128.39617 0 816200 -128.39618 -128.39618 0.07657246 -0.021842344 0.29643937 -0.044879649 -128.39618 0 816300 -128.39618 -128.39618 -0.036104167 0.00017218329 -0.12461439 0.016129705 -128.39618 0 816400 -128.39618 -128.39618 0.0088963075 -0.0016509403 0.065318151 -0.036978288 -128.39618 0 816500 -128.39618 -128.39618 0.00087462561 0.00039448747 0.00029279704 0.0019365923 -128.39618 0 816600 -128.39618 -128.39618 0.0027498488 -0.0023481135 0.005128225 0.0054694349 -128.39618 0 816700 -128.39618 -128.39618 0.0003377339 0.0017481537 0.0019928619 -0.0027278138 -128.39618 0 816800 -128.39618 -128.39618 -3.0829775e-06 -3.3344915e-06 -2.6114818e-06 -3.3029591e-06 -128.39618 0 816900 -128.39618 -128.39618 -2.2508662e-08 -1.7107255e-08 -2.938839e-08 -2.103034e-08 -128.39618 0 817000 -128.39618 -128.39618 1.6730247e-09 2.5486708e-11 -1.9364297e-09 6.9300172e-09 -128.39618 0 817005 -128.39618 -128.39618 -3.3848736e-09 2.4292382e-09 -9.5388538e-09 -3.0450052e-09 -128.39618 0 Loop time of 2.87999 on 1 procs for 1031 steps with 116 atoms 59.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.395321157 -128.396184658 -128.396184658 Force two-norm initial, final = 0.409185 2.90092e-11 Force max component initial, final = 0.400535 2.67947e-11 Final line search alpha, max atom move = 1 2.67947e-11 Iterations, force evaluations = 1031 2062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2668 | 2.2668 | 2.2668 | 0.0 | 78.71 Neigh | 0.17166 | 0.17166 | 0.17166 | 0.0 | 5.96 Comm | 0.12729 | 0.12729 | 0.12729 | 0.0 | 4.42 Output | 0.00046968 | 0.00046968 | 0.00046968 | 0.0 | 0.02 Modify | 0.002126 | 0.002126 | 0.002126 | 0.0 | 0.07 Other | | 0.3117 | | | 10.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48207 ave 48207 max 48207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48207 Ave neighs/atom = 415.578 Neighbor list builds = 110 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 817005 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 817005 -128.42692 -128.42692 -59.163068 17.651329 -0.80170401 -194.33883 -128.42692 0 817100 -128.42857 -128.42857 1.2362234 -0.42027758 1.5433928 2.5855549 -128.42857 0 817200 -128.42858 -128.42858 -0.026269546 0.029475727 -0.13455264 0.026268276 -128.42858 0 817300 -128.42858 -128.42858 0.069574861 0.28922381 0.090326791 -0.17082602 -128.42858 0 817400 -128.42858 -128.42858 0.11364764 0.031871738 -0.091744616 0.4008158 -128.42858 0 817500 -128.42858 -128.42858 0.0037505363 -0.03056317 -0.010052348 0.051867127 -128.42858 0 817600 -128.42858 -128.42858 -0.008777333 0.0037967683 0.010415052 -0.04054382 -128.42858 0 817700 -128.42858 -128.42858 0.0061395707 0.00020362919 0.00048762203 0.017727461 -128.42858 0 817765 -128.42858 -128.42858 6.6434571e-06 -5.7809566e-05 -6.5118298e-05 0.00014285824 -128.42858 0 Loop time of 1.70244 on 1 procs for 760 steps with 116 atoms 78.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.426922119 -128.428580324 -128.428580324 Force two-norm initial, final = 0.558541 5.93239e-07 Force max component initial, final = 0.545888 4.01281e-07 Final line search alpha, max atom move = 1 4.01281e-07 Iterations, force evaluations = 760 1520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3068 | 1.3068 | 1.3068 | 0.0 | 76.76 Neigh | 0.11999 | 0.11999 | 0.11999 | 0.0 | 7.05 Comm | 0.076811 | 0.076811 | 0.076811 | 0.0 | 4.51 Output | 0.00029516 | 0.00029516 | 0.00029516 | 0.0 | 0.02 Modify | 0.0015469 | 0.0015469 | 0.0015469 | 0.0 | 0.09 Other | | 0.197 | | | 11.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48183 ave 48183 max 48183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48183 Ave neighs/atom = 415.371 Neighbor list builds = 114 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 817765 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 817765 -128.46818 -128.46818 -77.730363 18.223232 -2.627993 -248.78633 -128.46818 0 817800 -128.47057 -128.47057 -29.454619 -47.634605 -18.86847 -21.860783 -128.47057 0 817900 -128.47091 -128.47091 -2.0196858 0.61504289 -3.3856024 -3.2884978 -128.47091 0 818000 -128.47093 -128.47093 0.050133763 0.053083661 0.082734816 0.014582811 -128.47093 0 818100 -128.47093 -128.47093 -0.024841241 -0.073227722 -0.027666425 0.026370423 -128.47093 0 818200 -128.47093 -128.47093 -6.898732e-05 -3.1738289e-05 0.00024577559 -0.00042099926 -128.47093 0 818300 -128.47093 -128.47093 -5.7568963e-06 -2.8831731e-05 4.561367e-06 6.9996751e-06 -128.47093 0 818359 -128.47093 -128.47093 -1.2311384e-06 -2.4013791e-07 -2.8226844e-06 -6.3059284e-07 -128.47093 0 Loop time of 1.57291 on 1 procs for 594 steps with 116 atoms 68.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.468178151 -128.470929725 -128.470929725 Force two-norm initial, final = 0.713896 8.20694e-09 Force max component initial, final = 0.698655 7.92455e-09 Final line search alpha, max atom move = 1 7.92455e-09 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1079 | 1.1079 | 1.1079 | 0.0 | 70.44 Neigh | 0.17969 | 0.17969 | 0.17969 | 0.0 | 11.42 Comm | 0.090707 | 0.090707 | 0.090707 | 0.0 | 5.77 Output | 0.00034475 | 0.00034475 | 0.00034475 | 0.0 | 0.02 Modify | 0.0011311 | 0.0011311 | 0.0011311 | 0.0 | 0.07 Other | | 0.1931 | | | 12.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48183 ave 48183 max 48183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48183 Ave neighs/atom = 415.371 Neighbor list builds = 131 Dangerous builds = 98 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 818359 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 818359 -128.51958 -128.51958 -95.983643 18.809281 -4.1205053 -302.6397 -128.51958 0 818400 -128.52348 -128.52348 2.2479334 -1.0181679 2.6404593 5.1215089 -128.52348 0 818500 -128.52371 -128.52371 -0.076619646 0.35866976 -0.38722091 -0.20130779 -128.52371 0 818600 -128.52371 -128.52371 0.1603684 0.044766194 0.05297001 0.383369 -128.52371 0 818700 -128.52372 -128.52372 -0.13105906 -0.19107727 -0.24237011 0.040270203 -128.52372 0 818800 -128.52372 -128.52372 -0.0079005083 0.05972092 0.16430237 -0.24772482 -128.52372 0 818900 -128.52372 -128.52372 0.02468613 0.11743128 0.015209153 -0.058582039 -128.52372 0 819000 -128.52372 -128.52372 0.018251636 0.017374033 0.0059428454 0.031438029 -128.52372 0 819100 -128.52372 -128.52372 -0.0015469362 -0.0014090538 0.0014990648 -0.0047308196 -128.52372 0 819200 -128.52372 -128.52372 -4.2784193e-05 3.3972279e-05 -9.9663692e-05 -6.2661167e-05 -128.52372 0 819289 -128.52372 -128.52372 1.9340498e-07 1.3668239e-07 9.7282694e-08 3.4624985e-07 -128.52372 0 Loop time of 2.15013 on 1 procs for 930 steps with 116 atoms 74.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.519581843 -128.523715353 -128.523715353 Force two-norm initial, final = 0.867653 1.08515e-09 Force max component initial, final = 0.849617 9.72042e-10 Final line search alpha, max atom move = 1 9.72042e-10 Iterations, force evaluations = 930 1860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6491 | 1.6491 | 1.6491 | 0.0 | 76.70 Neigh | 0.15527 | 0.15527 | 0.15527 | 0.0 | 7.22 Comm | 0.11855 | 0.11855 | 0.11855 | 0.0 | 5.51 Output | 0.00041509 | 0.00041509 | 0.00041509 | 0.0 | 0.02 Modify | 0.0016913 | 0.0016913 | 0.0016913 | 0.0 | 0.08 Other | | 0.2251 | | | 10.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48287 ave 48287 max 48287 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48287 Ave neighs/atom = 416.267 Neighbor list builds = 105 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 819289 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 819289 -128.58169 -128.58169 -112.39782 18.10785 -2.3121892 -352.98913 -128.58169 0 819300 -128.5863 -128.5863 -52.372834 -34.813915 -45.144942 -77.159645 -128.5863 0 819400 -128.5874 -128.5874 7.349206 0.78689904 13.647449 7.6132698 -128.5874 0 819500 -128.58745 -128.58745 -0.041806006 -0.37225757 0.63353912 -0.38669957 -128.58745 0 819600 -128.58745 -128.58745 0.13259731 0.078455293 -0.067986963 0.38732361 -128.58745 0 819700 -128.58745 -128.58745 0.0047388515 0.00092051161 0.00043643762 0.012859605 -128.58745 0 819800 -128.58745 -128.58745 0.00022247899 0.00023543286 0.0018713201 -0.001439316 -128.58745 0 819900 -128.58745 -128.58745 -0.00052446044 -0.000652036 -0.00075144271 -0.00016990261 -128.58745 0 820000 -128.58745 -128.58745 -3.499423e-06 -3.2226142e-06 -3.1736708e-06 -4.101984e-06 -128.58745 0 820100 -128.58745 -128.58745 -9.3693658e-09 -2.5600105e-08 -4.6882382e-08 4.437439e-08 -128.58745 0 820125 -128.58745 -128.58745 -4.2378433e-09 -3.8691096e-09 -4.3021884e-09 -4.5422318e-09 -128.58745 0 Loop time of 1.94807 on 1 procs for 836 steps with 116 atoms 85.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.581686688 -128.587448879 -128.587448879 Force two-norm initial, final = 1.01135 2.47788e-11 Force max component initial, final = 0.990577 1.27467e-11 Final line search alpha, max atom move = 1 1.27467e-11 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.49 | 1.49 | 1.49 | 0.0 | 76.49 Neigh | 0.16871 | 0.16871 | 0.16871 | 0.0 | 8.66 Comm | 0.086721 | 0.086721 | 0.086721 | 0.0 | 4.45 Output | 0.0004611 | 0.0004611 | 0.0004611 | 0.0 | 0.02 Modify | 0.0018218 | 0.0018218 | 0.0018218 | 0.0 | 0.09 Other | | 0.2003 | | | 10.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48279 ave 48279 max 48279 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48279 Ave neighs/atom = 416.198 Neighbor list builds = 130 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 820125 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 820125 -128.65485 -128.65485 -128.08923 16.224705 -0.092471234 -400.39992 -128.65485 0 820200 -128.66226 -128.66226 7.1841227 8.4494824 1.5535111 11.549375 -128.66226 0 820300 -128.66244 -128.66244 -1.8904814 -2.8941957 1.7281897 -4.5054383 -128.66244 0 820400 -128.66245 -128.66245 -0.21389623 -0.45041071 0.33468212 -0.52596011 -128.66245 0 820500 -128.66245 -128.66245 -0.028657764 -0.025659489 -0.027480034 -0.032833771 -128.66245 0 820600 -128.66245 -128.66245 0.042907667 0.019111145 0.069297842 0.040314013 -128.66245 0 820700 -128.66245 -128.66245 0.0070220863 0.0097975409 0.0062201302 0.0050485878 -128.66245 0 820800 -128.66245 -128.66245 0.0024783753 0.0013952845 0.0039464431 0.0020933985 -128.66245 0 820900 -128.66245 -128.66245 0.00080385141 0.001049146 0.00074337891 0.00061902931 -128.66245 0 821000 -128.66245 -128.66245 1.671693e-06 -3.533149e-06 6.2637656e-06 2.2844623e-06 -128.66245 0 821100 -128.66245 -128.66245 3.6591855e-09 1.2099789e-09 2.2168867e-09 7.5506909e-09 -128.66245 0 821114 -128.66245 -128.66245 4.4849992e-08 3.5052341e-08 5.3471082e-08 4.6026554e-08 -128.66245 0 Loop time of 1.9712 on 1 procs for 989 steps with 116 atoms 91.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.654847958 -128.662450442 -128.662450442 Force two-norm initial, final = 1.14665 2.21251e-10 Force max component initial, final = 1.12311 1.49916e-10 Final line search alpha, max atom move = 1 1.49916e-10 Iterations, force evaluations = 989 1977 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5122 | 1.5122 | 1.5122 | 0.0 | 76.71 Neigh | 0.16955 | 0.16955 | 0.16955 | 0.0 | 8.60 Comm | 0.078223 | 0.078223 | 0.078223 | 0.0 | 3.97 Output | 0.00042534 | 0.00042534 | 0.00042534 | 0.0 | 0.02 Modify | 0.0017173 | 0.0017173 | 0.0017173 | 0.0 | 0.09 Other | | 0.2091 | | | 10.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48343 ave 48343 max 48343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48343 Ave neighs/atom = 416.75 Neighbor list builds = 152 Dangerous builds = 101 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 821114 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 821114 -128.73911 -128.73911 -146.50959 6.8215382 -0.12897007 -446.22134 -128.73911 0 821200 -128.74858 -128.74858 -16.619539 1.1896433 -15.40176 -35.646501 -128.74858 0 821300 -128.7487 -128.7487 0.43095518 1.0797273 0.058478702 0.15465953 -128.7487 0 821400 -128.74871 -128.74871 0.61438857 0.58877291 0.72632073 0.52807209 -128.74871 0 821500 -128.74871 -128.74871 -0.036491507 -0.055054798 0.023294742 -0.077714465 -128.74871 0 821600 -128.74871 -128.74871 0.00042511425 0.00094347914 0.001009217 -0.00067735333 -128.74871 0 821700 -128.74871 -128.74871 0.00012727501 -6.7703982e-05 0.00030528833 0.00014424067 -128.74871 0 821800 -128.74871 -128.74871 4.220267e-06 1.8837528e-05 1.3237706e-05 -1.9414433e-05 -128.74871 0 821900 -128.74871 -128.74871 -7.9329985e-09 -6.3073721e-09 -7.8209832e-09 -9.6706402e-09 -128.74871 0 Loop time of 2.09475 on 1 procs for 786 steps with 116 atoms 64.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.739110444 -128.748707449 -128.748707449 Force two-norm initial, final = 1.2767 5.08497e-11 Force max component initial, final = 1.25099 2.71126e-11 Final line search alpha, max atom move = 1 2.71126e-11 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4371 | 1.4371 | 1.4371 | 0.0 | 68.61 Neigh | 0.30337 | 0.30337 | 0.30337 | 0.0 | 14.48 Comm | 0.083785 | 0.083785 | 0.083785 | 0.0 | 4.00 Output | 0.00035286 | 0.00035286 | 0.00035286 | 0.0 | 0.02 Modify | 0.0015171 | 0.0015171 | 0.0015171 | 0.0 | 0.07 Other | | 0.2686 | | | 12.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48343 ave 48343 max 48343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48343 Ave neighs/atom = 416.75 Neighbor list builds = 164 Dangerous builds = 112 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 821900 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 821900 -128.83355 -128.83355 -157.26215 -2.0092644 5.8600301 -475.63723 -128.83355 0 822000 -128.84478 -128.84478 -6.8576435 -12.714965 -7.6890223 -0.16894284 -128.84478 0 822100 -128.84485 -128.84485 -0.052139648 0.33667728 0.22087586 -0.71397208 -128.84485 0 822200 -128.84486 -128.84486 -0.59709539 -0.69598237 -1.3988546 0.30355082 -128.84486 0 822300 -128.84486 -128.84486 0.052356918 -0.046172835 0.082073886 0.1211697 -128.84486 0 822400 -128.84486 -128.84486 0.025316502 0.035281138 -0.0033562185 0.044024587 -128.84486 0 822500 -128.84486 -128.84486 0.014159058 -0.019811059 0.042163995 0.020124238 -128.84486 0 822600 -128.84486 -128.84486 0.0073120985 0.0023601907 0.016962149 0.0026139556 -128.84486 0 822700 -128.84486 -128.84486 -0.00013736999 -0.00044316524 -8.667238e-05 0.00011772765 -128.84486 0 822743 -128.84486 -128.84486 1.0506731e-06 5.9543748e-06 2.8198975e-06 -5.6222531e-06 -128.84486 0 Loop time of 1.66422 on 1 procs for 843 steps with 116 atoms 86.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.83354917 -128.844857847 -128.844857847 Force two-norm initial, final = 1.36131 2.48848e-08 Force max component initial, final = 1.3327 1.66718e-08 Final line search alpha, max atom move = 1 1.66718e-08 Iterations, force evaluations = 843 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2431 | 1.2431 | 1.2431 | 0.0 | 74.70 Neigh | 0.19524 | 0.19524 | 0.19524 | 0.0 | 11.73 Comm | 0.066631 | 0.066631 | 0.066631 | 0.0 | 4.00 Output | 0.00032091 | 0.00032091 | 0.00032091 | 0.0 | 0.02 Modify | 0.0015838 | 0.0015838 | 0.0015838 | 0.0 | 0.10 Other | | 0.1574 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48379 ave 48379 max 48379 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48379 Ave neighs/atom = 417.06 Neighbor list builds = 166 Dangerous builds = 115 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 822743 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 822743 -128.93546 -128.93546 -169.4683 -18.318079 8.7294612 -498.81627 -128.93546 0 822800 -128.94725 -128.94725 10.274617 19.108452 16.805415 -5.0900154 -128.94725 0 822900 -128.94787 -128.94787 10.891555 11.942862 -10.077398 30.809202 -128.94787 0 823000 -128.94794 -128.94794 -0.035859419 -0.1097256 -2.4315039 2.4336513 -128.94794 0 823100 -128.94794 -128.94794 0.015906976 0.10091168 -0.039122766 -0.014067981 -128.94794 0 823200 -128.94794 -128.94794 0.010337818 0.046024267 -0.070345505 0.055334692 -128.94794 0 823300 -128.94794 -128.94794 -0.0046440373 -0.0038104196 0.0010279911 -0.011149684 -128.94794 0 823400 -128.94794 -128.94794 0.0020203217 0.0015455244 0.0016268055 0.0028886352 -128.94794 0 823462 -128.94794 -128.94794 9.0599089e-05 0.00010399292 7.4368477e-05 9.3435871e-05 -128.94794 0 Loop time of 1.54501 on 1 procs for 719 steps with 116 atoms 81.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.935462218 -128.947939852 -128.947939852 Force two-norm initial, final = 1.42807 5.54354e-07 Force max component initial, final = 1.3968 2.90989e-07 Final line search alpha, max atom move = 1 2.90989e-07 Iterations, force evaluations = 719 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1268 | 1.1268 | 1.1268 | 0.0 | 72.93 Neigh | 0.19133 | 0.19133 | 0.19133 | 0.0 | 12.38 Comm | 0.098208 | 0.098208 | 0.098208 | 0.0 | 6.36 Output | 0.00033331 | 0.00033331 | 0.00033331 | 0.0 | 0.02 Modify | 0.0013976 | 0.0013976 | 0.0013976 | 0.0 | 0.09 Other | | 0.1269 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48403 ave 48403 max 48403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48403 Ave neighs/atom = 417.267 Neighbor list builds = 189 Dangerous builds = 127 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 823462 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 823462 -129.03974 -129.03974 -166.84873 -36.942613 21.067075 -484.67065 -129.03974 0 823500 -129.05085 -129.05085 6.7761601 -5.2078787 23.319398 2.2169605 -129.05085 0 823600 -129.05186 -129.05186 -2.1199864 0.2987427 -1.4495818 -5.2091202 -129.05186 0 823700 -129.05189 -129.05189 -5.2755413 -3.7876805 -15.106767 3.067823 -129.05189 0 823800 -129.05189 -129.05189 -0.011202687 -0.1579678 0.30848666 -0.18412692 -129.05189 0 823900 -129.05189 -129.05189 -0.14848385 -0.17754943 -0.19031877 -0.077583366 -129.05189 0 824000 -129.05189 -129.05189 -0.026413975 -0.042206873 0.023858231 -0.060893284 -129.05189 0 824100 -129.05189 -129.05189 -0.038742759 -0.041655308 -0.030148799 -0.04442417 -129.05189 0 824200 -129.05189 -129.05189 -0.043276533 -0.04897914 -0.043495497 -0.037354964 -129.05189 0 824300 -129.05189 -129.05189 0.00019193554 0.00014979634 0.00024248304 0.00018352726 -129.05189 0 824400 -129.05189 -129.05189 0.00011005104 7.089847e-05 0.00011500523 0.00014424943 -129.05189 0 824500 -129.05189 -129.05189 7.6284612e-08 1.8238632e-07 -1.6087272e-08 6.2554787e-08 -129.05189 0 824600 -129.05189 -129.05189 1.8129018e-08 9.9718353e-09 3.6170435e-08 8.2447836e-09 -129.05189 0 824606 -129.05189 -129.05189 5.7869872e-09 1.9188015e-08 -5.0895631e-09 3.2625102e-09 -129.05189 0 Loop time of 3.44256 on 1 procs for 1144 steps with 116 atoms 55.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.039736541 -129.051892229 -129.051892229 Force two-norm initial, final = 1.39228 6.17781e-11 Force max component initial, final = 1.35635 5.36603e-11 Final line search alpha, max atom move = 1 5.36603e-11 Iterations, force evaluations = 1144 2288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6599 | 2.6599 | 2.6599 | 0.0 | 77.27 Neigh | 0.30802 | 0.30802 | 0.30802 | 0.0 | 8.95 Comm | 0.12312 | 0.12312 | 0.12312 | 0.0 | 3.58 Output | 0.00061536 | 0.00061536 | 0.00061536 | 0.0 | 0.02 Modify | 0.0022006 | 0.0022006 | 0.0022006 | 0.0 | 0.06 Other | | 0.3487 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48452 ave 48452 max 48452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48452 Ave neighs/atom = 417.69 Neighbor list builds = 174 Dangerous builds = 116 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 824606 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 824606 -129.13718 -129.13718 -155.88715 -61.918238 35.672942 -441.41615 -129.13718 0 824700 -129.1471 -129.1471 23.93773 13.434835 -4.1224658 62.50082 -129.1471 0 824800 -129.14718 -129.14718 -0.54747821 -0.72174316 -0.89392816 -0.026763302 -129.14718 0 824900 -129.14719 -129.14719 0.22440321 -0.6441346 0.94240476 0.37493948 -129.14719 0 825000 -129.14719 -129.14719 0.011851131 -0.020250711 0.033003517 0.022800586 -129.14719 0 825100 -129.14719 -129.14719 0.043254677 0.11954571 0.012786597 -0.0025682773 -129.14719 0 825200 -129.14719 -129.14719 0.0051903503 0.010076396 0.0019142102 0.0035804444 -129.14719 0 825300 -129.14719 -129.14719 0.0042796298 0.0031842507 0.0048134197 0.0048412188 -129.14719 0 825400 -129.14719 -129.14719 0.0012817139 0.00080262316 0.0012332328 0.0018092858 -129.14719 0 825500 -129.14719 -129.14719 4.7187019e-08 6.0520252e-08 2.547224e-08 5.5568565e-08 -129.14719 0 825600 -129.14719 -129.14719 -6.9974438e-10 7.3441269e-10 -1.1381295e-10 -2.7198329e-09 -129.14719 0 825680 -129.14719 -129.14719 1.5103551e-09 2.2739487e-09 1.2189392e-09 1.0381774e-09 -129.14719 0 Loop time of 2.50019 on 1 procs for 1074 steps with 116 atoms 73.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.137178789 -129.147189351 -129.147189351 Force two-norm initial, final = 1.27873 8.72566e-12 Force max component initial, final = 1.23458 6.35624e-12 Final line search alpha, max atom move = 1 6.35624e-12 Iterations, force evaluations = 1074 2148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7609 | 1.7609 | 1.7609 | 0.0 | 70.43 Neigh | 0.3173 | 0.3173 | 0.3173 | 0.0 | 12.69 Comm | 0.097698 | 0.097698 | 0.097698 | 0.0 | 3.91 Output | 0.00056028 | 0.00056028 | 0.00056028 | 0.0 | 0.02 Modify | 0.018007 | 0.018007 | 0.018007 | 0.0 | 0.72 Other | | 0.3057 | | | 12.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48484 ave 48484 max 48484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48484 Ave neighs/atom = 417.966 Neighbor list builds = 164 Dangerous builds = 109 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 825680 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 825680 -129.21557 -129.21557 -122.26918 -85.385176 58.171988 -339.59437 -129.21557 0 825700 -129.22072 -129.22072 -14.033062 -12.125082 -23.456282 -6.5178226 -129.22072 0 825800 -129.22153 -129.22153 6.5869583 -2.4776011 -13.687754 35.92623 -129.22153 0 825900 -129.2216 -129.2216 -1.2898038 -1.3615958 -0.78379082 -1.7240248 -129.2216 0 826000 -129.2216 -129.2216 -0.76040704 -2.0934203 -0.17810786 -0.009692989 -129.2216 0 826100 -129.2216 -129.2216 0.074398351 -0.015560652 0.1214973 0.1172584 -129.2216 0 826200 -129.2216 -129.2216 0.00019230621 -0.0019593075 0.00036180684 0.0021744193 -129.2216 0 826300 -129.2216 -129.2216 8.1695588e-05 9.8617862e-06 0.00027335618 -3.8131204e-05 -129.2216 0 826400 -129.2216 -129.2216 5.1656112e-05 5.9279321e-05 4.2311176e-05 5.337784e-05 -129.2216 0 826444 -129.2216 -129.2216 -1.1427474e-07 1.3482758e-06 -1.6038291e-06 -8.7270907e-08 -129.2216 0 Loop time of 1.90812 on 1 procs for 764 steps with 116 atoms 70.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.21557122 -129.221602139 -129.221602139 Force two-norm initial, final = 1.01436 5.87859e-09 Force max component initial, final = 0.94931 4.48111e-09 Final line search alpha, max atom move = 1 4.48111e-09 Iterations, force evaluations = 764 1528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3708 | 1.3708 | 1.3708 | 0.0 | 71.84 Neigh | 0.27296 | 0.27296 | 0.27296 | 0.0 | 14.30 Comm | 0.08002 | 0.08002 | 0.08002 | 0.0 | 4.19 Output | 0.00042605 | 0.00042605 | 0.00042605 | 0.0 | 0.02 Modify | 0.0014801 | 0.0014801 | 0.0014801 | 0.0 | 0.08 Other | | 0.1825 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48524 ave 48524 max 48524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48524 Ave neighs/atom = 418.31 Neighbor list builds = 152 Dangerous builds = 102 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 826444 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 826444 -129.26249 -129.26249 -77.954476 -111.59045 82.864553 -205.13753 -129.26249 0 826500 -129.26447 -129.26447 1.7665427 -2.6148573 11.403747 -3.4892615 -129.26447 0 826600 -129.26456 -129.26456 0.25542399 0.12828629 0.14719949 0.4907862 -129.26456 0 826700 -129.26457 -129.26457 0.70466482 1.855875 0.067027488 0.19109192 -129.26457 0 826800 -129.26457 -129.26457 -0.10406531 -0.034990054 -0.21689192 -0.060313956 -129.26457 0 826900 -129.26457 -129.26457 -0.030508998 -0.0066423965 -0.033144488 -0.051740111 -129.26457 0 827000 -129.26457 -129.26457 -0.02201789 -0.028380019 -0.022521219 -0.015152432 -129.26457 0 827100 -129.26457 -129.26457 -0.055639089 -0.056825947 -0.078722057 -0.031369264 -129.26457 0 827200 -129.26457 -129.26457 -0.00047129109 -4.9705854e-05 -0.00037380109 -0.00099036634 -129.26457 0 827300 -129.26457 -129.26457 -1.3047978e-07 -4.9829644e-07 2.4153418e-07 -1.3467708e-07 -129.26457 0 827385 -129.26457 -129.26457 -1.3067152e-09 -2.3720204e-09 1.5753935e-10 -1.7056644e-09 -129.26457 0 Loop time of 2.0542 on 1 procs for 941 steps with 116 atoms 75.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.262493679 -129.264566613 -129.264566613 Force two-norm initial, final = 0.70351 1.0385e-11 Force max component initial, final = 0.573228 6.62775e-12 Final line search alpha, max atom move = 1 6.62775e-12 Iterations, force evaluations = 941 1882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6043 | 1.6043 | 1.6043 | 0.0 | 78.10 Neigh | 0.14974 | 0.14974 | 0.14974 | 0.0 | 7.29 Comm | 0.070781 | 0.070781 | 0.070781 | 0.0 | 3.45 Output | 0.00039268 | 0.00039268 | 0.00039268 | 0.0 | 0.02 Modify | 0.00173 | 0.00173 | 0.00173 | 0.0 | 0.08 Other | | 0.2273 | | | 11.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48532 ave 48532 max 48532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48532 Ave neighs/atom = 418.379 Neighbor list builds = 146 Dangerous builds = 101 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 827385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 827385 -129.27239 -129.27239 -16.303577 -115.10747 104.42238 -38.225639 -129.27239 0 827400 -129.27251 -129.27251 -0.11969098 -1.3287418 -0.41088421 1.3805531 -129.27251 0 827500 -129.27252 -129.27252 -0.16944763 0.014064023 0.56893621 -1.0913431 -129.27252 0 827600 -129.27253 -129.27253 -0.18420335 0.1484835 -0.070739781 -0.63035376 -129.27253 0 827700 -129.27253 -129.27253 -0.010631658 0.15371014 -0.16942148 -0.016183631 -129.27253 0 827800 -129.27253 -129.27253 0.017877161 0.020396785 0.0063137778 0.026920921 -129.27253 0 827900 -129.27253 -129.27253 -0.0069843906 -0.0085093795 -0.0065229989 -0.0059207932 -129.27253 0 828000 -129.27253 -129.27253 -6.0412982e-09 1.2952272e-05 -1.6830377e-06 -1.1287358e-05 -129.27253 0 828100 -129.27253 -129.27253 -1.1105341e-06 1.1060525e-07 -2.2197181e-06 -1.2224895e-06 -129.27253 0 828176 -129.27253 -129.27253 -1.7656999e-08 -1.4092719e-08 -4.3797542e-09 -3.4498525e-08 -129.27253 0 Loop time of 1.61991 on 1 procs for 791 steps with 116 atoms 74.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.27239108 -129.272525641 -129.272525641 Force two-norm initial, final = 0.447701 1.06574e-10 Force max component initial, final = 0.321579 9.638e-11 Final line search alpha, max atom move = 1 9.638e-11 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3094 | 1.3094 | 1.3094 | 0.0 | 80.83 Neigh | 0.036911 | 0.036911 | 0.036911 | 0.0 | 2.28 Comm | 0.10653 | 0.10653 | 0.10653 | 0.0 | 6.58 Output | 0.00044751 | 0.00044751 | 0.00044751 | 0.0 | 0.03 Modify | 0.0016093 | 0.0016093 | 0.0016093 | 0.0 | 0.10 Other | | 0.165 | | | 10.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48540 ave 48540 max 48540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48540 Ave neighs/atom = 418.448 Neighbor list builds = 40 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 828176 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 828176 -129.25045 -129.25045 40.071999 -110.87063 121.70864 109.37799 -129.25045 0 828200 -129.251 -129.251 -1.9214606 -3.8491461 0.40792144 -2.3231572 -129.251 0 828300 -129.25107 -129.25107 0.030787477 0.32361769 -1.8218773 1.5906221 -129.25107 0 828400 -129.25107 -129.25107 0.05656018 -0.086522863 0.11122101 0.14498239 -129.25107 0 828500 -129.25107 -129.25107 -0.00098482621 -0.0087842326 0.0034524768 0.0023772772 -129.25107 0 828600 -129.25107 -129.25107 1.532681e-05 -1.3878103e-05 -1.1987936e-06 6.1057326e-05 -129.25107 0 828700 -129.25107 -129.25107 5.3407293e-07 -2.4117416e-08 1.0234122e-06 6.0292401e-07 -129.25107 0 828758 -129.25107 -129.25107 7.4008642e-08 5.0752125e-08 7.1236718e-08 1.0003708e-07 -129.25107 0 Loop time of 1.1803 on 1 procs for 582 steps with 116 atoms 76.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.250445735 -129.251069763 -129.251069763 Force two-norm initial, final = 0.556358 3.71426e-10 Force max component initial, final = 0.340006 2.79454e-10 Final line search alpha, max atom move = 1 2.79454e-10 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88023 | 0.88023 | 0.88023 | 0.0 | 74.58 Neigh | 0.11925 | 0.11925 | 0.11925 | 0.0 | 10.10 Comm | 0.053499 | 0.053499 | 0.053499 | 0.0 | 4.53 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.02 Modify | 0.00087714 | 0.00087714 | 0.00087714 | 0.0 | 0.07 Other | | 0.1262 | | | 10.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48576 ave 48576 max 48576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48576 Ave neighs/atom = 418.759 Neighbor list builds = 74 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 828758 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 828758 -129.20927 -129.20927 74.932628 -98.736265 119.87613 203.65802 -129.20927 0 828800 -129.21108 -129.21108 -19.96493 -50.977654 6.0582736 -14.97541 -129.21108 0 828900 -129.21118 -129.21118 0.95552986 1.0499195 0.79100738 1.0256627 -129.21118 0 829000 -129.21118 -129.21118 0.10821253 -0.029369589 0.14939845 0.20460873 -129.21118 0 829100 -129.21118 -129.21118 0.39739354 0.32108323 0.58947748 0.28161992 -129.21118 0 829200 -129.21118 -129.21118 0.039609543 0.056370849 0.0072275581 0.05523022 -129.21118 0 829300 -129.21118 -129.21118 0.00050848084 0.0030537169 -0.0025809576 0.0010526833 -129.21118 0 829400 -129.21118 -129.21118 -3.9463867e-05 -4.0796422e-05 -4.8485461e-05 -2.9109719e-05 -129.21118 0 829500 -129.21118 -129.21118 2.6629519e-07 -1.8904762e-05 1.7035096e-05 2.6685523e-06 -129.21118 0 829600 -129.21118 -129.21118 -4.2311586e-08 -4.4127683e-08 -1.5652772e-08 -6.7154304e-08 -129.21118 0 829645 -129.21118 -129.21118 4.6160573e-10 6.4324208e-09 -2.0698506e-09 -2.9777531e-09 -129.21118 0 Loop time of 1.48668 on 1 procs for 887 steps with 116 atoms 88.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.20926871 -129.211179254 -129.211179254 Force two-norm initial, final = 0.726827 4.53838e-11 Force max component initial, final = 0.569002 1.79792e-11 Final line search alpha, max atom move = 1 1.79792e-11 Iterations, force evaluations = 887 1773 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1555 | 1.1555 | 1.1555 | 0.0 | 77.72 Neigh | 0.10582 | 0.10582 | 0.10582 | 0.0 | 7.12 Comm | 0.059014 | 0.059014 | 0.059014 | 0.0 | 3.97 Output | 0.00032139 | 0.00032139 | 0.00032139 | 0.0 | 0.02 Modify | 0.0014369 | 0.0014369 | 0.0014369 | 0.0 | 0.10 Other | | 0.1646 | | | 11.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48552 ave 48552 max 48552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48552 Ave neighs/atom = 418.552 Neighbor list builds = 112 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 829645 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 829645 -129.16114 -129.16114 91.863001 -83.259954 110.3612 248.48776 -129.16114 0 829700 -129.16372 -129.16372 1.8564942 1.2185449 3.5892877 0.76165014 -129.16372 0 829800 -129.16382 -129.16382 0.11037204 0.61113239 0.047106177 -0.32712245 -129.16382 0 829900 -129.16382 -129.16382 -0.29748731 0.05388295 -0.19024345 -0.75610142 -129.16382 0 830000 -129.16382 -129.16382 0.081478768 0.083576291 0.069691928 0.091168086 -129.16382 0 830100 -129.16382 -129.16382 -0.043987401 -0.011227856 0.012796344 -0.13353069 -129.16382 0 830200 -129.16382 -129.16382 0.010276365 0.0098642232 0.0044861462 0.016478726 -129.16382 0 830300 -129.16382 -129.16382 0.017468103 0.023055514 0.063865635 -0.03451684 -129.16382 0 830400 -129.16382 -129.16382 2.1604781e-05 0.00037921303 0.00068026572 -0.0009946644 -129.16382 0 830500 -129.16382 -129.16382 -8.183949e-06 2.9202406e-05 5.9680362e-05 -0.00011343461 -129.16382 0 830600 -129.16382 -129.16382 -3.7007504e-05 -6.9931832e-05 1.6247595e-05 -5.7338276e-05 -129.16382 0 830700 -129.16382 -129.16382 -1.1660712e-07 -3.3430573e-06 4.5442898e-07 2.538807e-06 -129.16382 0 830800 -129.16382 -129.16382 -3.5546818e-10 -4.8354387e-09 8.0353915e-10 2.965495e-09 -129.16382 0 830900 -129.16382 -129.16382 -4.2278266e-10 -4.3476259e-10 -2.7432822e-10 -5.5925718e-10 -129.16382 0 830951 -129.16382 -129.16382 1.2465659e-09 -3.2733442e-09 3.213422e-09 3.7996198e-09 -129.16382 0 Loop time of 2.29509 on 1 procs for 1306 steps with 116 atoms 88.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.161143907 -129.163823748 -129.163823748 Force two-norm initial, final = 0.809151 1.66922e-11 Force max component initial, final = 0.694392 1.06173e-11 Final line search alpha, max atom move = 1 1.06173e-11 Iterations, force evaluations = 1306 2612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8396 | 1.8396 | 1.8396 | 0.0 | 80.16 Neigh | 0.096552 | 0.096552 | 0.096552 | 0.0 | 4.21 Comm | 0.10618 | 0.10618 | 0.10618 | 0.0 | 4.63 Output | 0.0005939 | 0.0005939 | 0.0005939 | 0.0 | 0.03 Modify | 0.0022795 | 0.0022795 | 0.0022795 | 0.0 | 0.10 Other | | 0.2499 | | | 10.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48520 ave 48520 max 48520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48520 Ave neighs/atom = 418.276 Neighbor list builds = 92 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 830951 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 830951 -129.11459 -129.11459 89.886921 -69.889876 94.123938 245.4267 -129.11459 0 831000 -129.11701 -129.11701 1.1837949 2.966542 -0.34256087 0.92740348 -129.11701 0 831100 -129.11718 -129.11718 -2.667586 -4.6999789 0.44988755 -3.7526665 -129.11718 0 831200 -129.11718 -129.11718 0.057277991 0.060077078 0.040217095 0.071539799 -129.11718 0 831300 -129.11718 -129.11718 0.0074606616 0.047816561 -0.016829972 -0.0086046042 -129.11718 0 831307 -129.11718 -129.11718 -0.00065067418 0.0048686871 -0.0066999081 -0.00012080156 -129.11718 0 Loop time of 1.00135 on 1 procs for 356 steps with 116 atoms 64.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.114592426 -129.117182758 -129.117182758 Force two-norm initial, final = 0.77501 2.45682e-05 Force max component initial, final = 0.686008 1.87306e-05 Final line search alpha, max atom move = 1 1.87306e-05 Iterations, force evaluations = 356 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72318 | 0.72318 | 0.72318 | 0.0 | 72.22 Neigh | 0.094129 | 0.094129 | 0.094129 | 0.0 | 9.40 Comm | 0.046091 | 0.046091 | 0.046091 | 0.0 | 4.60 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.01 Modify | 0.00076413 | 0.00076413 | 0.00076413 | 0.0 | 0.08 Other | | 0.137 | | | 13.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48488 ave 48488 max 48488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48488 Ave neighs/atom = 418 Neighbor list builds = 97 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 831307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 831307 -129.07439 -129.07439 79.438605 -53.116516 77.090668 214.34166 -129.07439 0 831400 -129.07634 -129.07634 0.21377573 1.5081771 -5.8214519 4.954602 -129.07634 0 831500 -129.07637 -129.07637 -1.2915313 -0.59975371 -1.4380038 -1.8368364 -129.07637 0 831600 -129.07637 -129.07637 0.26276426 0.29804308 0.48159962 0.0086500995 -129.07637 0 831700 -129.07638 -129.07638 0.0019642927 0.0011909228 0.0020555297 0.0026464254 -129.07638 0 831800 -129.07638 -129.07638 -0.00063231158 0.0025539219 -0.0027956615 -0.0016551952 -129.07638 0 831900 -129.07638 -129.07638 -4.0906167e-05 -0.00016536899 -0.00027505014 0.00031770063 -129.07638 0 832000 -129.07638 -129.07638 0.00014712357 0.00028337379 0.00045840224 -0.00030040532 -129.07638 0 832095 -129.07638 -129.07638 1.7679739e-08 1.4812617e-08 1.7257061e-08 2.096954e-08 -129.07638 0 Loop time of 1.75304 on 1 procs for 788 steps with 116 atoms 77.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.07439003 -129.076375089 -129.076375089 Force two-norm initial, final = 0.666987 1.20139e-10 Force max component initial, final = 0.59927 5.86259e-11 Final line search alpha, max atom move = 1 5.86259e-11 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3769 | 1.3769 | 1.3769 | 0.0 | 78.54 Neigh | 0.099028 | 0.099028 | 0.099028 | 0.0 | 5.65 Comm | 0.079294 | 0.079294 | 0.079294 | 0.0 | 4.52 Output | 0.00033355 | 0.00033355 | 0.00033355 | 0.0 | 0.02 Modify | 0.0015814 | 0.0015814 | 0.0015814 | 0.0 | 0.09 Other | | 0.1959 | | | 11.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48488 ave 48488 max 48488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48488 Ave neighs/atom = 418 Neighbor list builds = 88 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 832095 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 832095 -129.04316 -129.04316 61.506871 -38.097079 55.626816 166.99088 -129.04316 0 832100 -129.04378 -129.04378 -223.455 -324.65936 -205.51066 -140.19497 -129.04378 0 832200 -129.04436 -129.04436 0.13761287 0.43532707 0.25710587 -0.27959433 -129.04436 0 832300 -129.04438 -129.04438 -0.6090575 -0.8446057 -0.96019508 -0.02237173 -129.04438 0 832400 -129.04438 -129.04438 0.40890195 0.30178558 0.16008814 0.76483213 -129.04438 0 832500 -129.04438 -129.04438 -0.015647403 0.0060574854 -0.090540875 0.037541181 -129.04438 0 832600 -129.04438 -129.04438 0.0006973726 -0.00019677209 0.0017416611 0.00054722881 -129.04438 0 832700 -129.04438 -129.04438 4.4384282e-05 1.5942698e-05 2.9194091e-05 8.8016059e-05 -129.04438 0 832751 -129.04438 -129.04438 -2.620914e-07 -1.9358568e-07 -3.421807e-07 -2.5050782e-07 -129.04438 0 Loop time of 1.82031 on 1 procs for 656 steps with 116 atoms 56.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.043157915 -129.044376585 -129.044376585 Force two-norm initial, final = 0.513898 1.84859e-09 Force max component initial, final = 0.466989 9.57049e-10 Final line search alpha, max atom move = 1 9.57049e-10 Iterations, force evaluations = 656 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3148 | 1.3148 | 1.3148 | 0.0 | 72.23 Neigh | 0.17919 | 0.17919 | 0.17919 | 0.0 | 9.84 Comm | 0.11537 | 0.11537 | 0.11537 | 0.0 | 6.34 Output | 0.00025105 | 0.00025105 | 0.00025105 | 0.0 | 0.01 Modify | 0.0011342 | 0.0011342 | 0.0011342 | 0.0 | 0.06 Other | | 0.2095 | | | 11.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48496 ave 48496 max 48496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48496 Ave neighs/atom = 418.069 Neighbor list builds = 96 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 832751 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 832751 -129.02219 -129.02219 40.17779 -27.567672 35.936074 112.16497 -129.02219 0 832800 -129.02271 -129.02271 2.4033285 4.8591818 1.6313313 0.7194725 -129.02271 0 832900 -129.02274 -129.02274 -0.022901932 0.26200451 0.8004411 -1.1311514 -129.02274 0 833000 -129.02274 -129.02274 -0.29042858 -0.2066948 -0.3915843 -0.27300665 -129.02274 0 833100 -129.02274 -129.02274 0.012856994 0.041208949 -0.021427143 0.018789176 -129.02274 0 833200 -129.02274 -129.02274 0.0030411229 -0.0030509063 8.02311e-05 0.012094044 -129.02274 0 833300 -129.02274 -129.02274 -0.0045344892 -0.0010370406 -0.0032712065 -0.0092952204 -129.02274 0 833400 -129.02274 -129.02274 3.4147198e-07 5.0096949e-06 -4.3066066e-06 3.2132768e-07 -129.02274 0 833446 -129.02274 -129.02274 -8.0186031e-08 -2.3313611e-07 6.8124733e-08 -7.5546714e-08 -129.02274 0 Loop time of 2.25408 on 1 procs for 695 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.022185308 -129.022743459 -129.022743459 Force two-norm initial, final = 0.345213 1.24547e-09 Force max component initial, final = 0.313725 6.52185e-10 Final line search alpha, max atom move = 1 6.52185e-10 Iterations, force evaluations = 695 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8013 | 1.8013 | 1.8013 | 0.0 | 79.91 Neigh | 0.16395 | 0.16395 | 0.16395 | 0.0 | 7.27 Comm | 0.067589 | 0.067589 | 0.067589 | 0.0 | 3.00 Output | 0.00039291 | 0.00039291 | 0.00039291 | 0.0 | 0.02 Modify | 0.0012381 | 0.0012381 | 0.0012381 | 0.0 | 0.05 Other | | 0.2196 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48472 ave 48472 max 48472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48472 Ave neighs/atom = 417.862 Neighbor list builds = 62 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 833446 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 833446 -129.01215 -129.01215 19.790186 -11.565085 17.914251 53.021392 -129.01215 0 833500 -129.01228 -129.01228 0.34909049 0.12749282 -0.1353532 1.0551318 -129.01228 0 833600 -129.01228 -129.01228 0.025422784 -0.031988795 0.21777397 -0.10951683 -129.01228 0 833700 -129.01229 -129.01229 0.12525335 0.10612505 0.11629965 0.15333534 -129.01229 0 833800 -129.01229 -129.01229 -0.062384936 -0.072433252 -0.041341959 -0.073379597 -129.01229 0 833900 -129.01229 -129.01229 0.0014550845 0.0052578875 -0.0022314796 0.0013388454 -129.01229 0 834000 -129.01229 -129.01229 -0.00027571034 -0.00058274052 0.0001908745 -0.00043526498 -129.01229 0 834016 -129.01229 -129.01229 1.0371241e-06 -8.4181229e-05 7.8429309e-05 8.8632927e-06 -129.01229 0 Loop time of 1.21165 on 1 procs for 570 steps with 116 atoms 75.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.012151436 -129.012285174 -129.012285174 Force two-norm initial, final = 0.163266 3.29948e-07 Force max component initial, final = 0.148319 2.35502e-07 Final line search alpha, max atom move = 1 2.35502e-07 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99059 | 0.99059 | 0.99059 | 0.0 | 81.76 Neigh | 0.041816 | 0.041816 | 0.041816 | 0.0 | 3.45 Comm | 0.043782 | 0.043782 | 0.043782 | 0.0 | 3.61 Output | 0.00031257 | 0.00031257 | 0.00031257 | 0.0 | 0.03 Modify | 0.0011535 | 0.0011535 | 0.0011535 | 0.0 | 0.10 Other | | 0.134 | | | 11.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48488 ave 48488 max 48488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48488 Ave neighs/atom = 418 Neighbor list builds = 32 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 834016 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 834016 -129.01322 -129.01322 -0.72586569 1.1134165 -0.23401096 -3.0570026 -129.01322 0 834100 -129.01322 -129.01322 0.019390667 -0.02432587 -0.068233016 0.15073089 -129.01322 0 834200 -129.01322 -129.01322 -0.026637128 -0.047338542 -0.020815069 -0.011757773 -129.01322 0 834243 -129.01322 -129.01322 0.0083379287 0.0090336488 0.0040646643 0.011915473 -129.01322 0 Loop time of 0.334251 on 1 procs for 227 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.013222914 -129.013223473 -129.013223473 Force two-norm initial, final = 0.00938042 4.55268e-05 Force max component initial, final = 0.00855201 3.33338e-05 Final line search alpha, max atom move = 1 3.33338e-05 Iterations, force evaluations = 227 454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27764 | 0.27764 | 0.27764 | 0.0 | 83.06 Neigh | 0.004539 | 0.004539 | 0.004539 | 0.0 | 1.36 Comm | 0.014636 | 0.014636 | 0.014636 | 0.0 | 4.38 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.03 Modify | 0.00039697 | 0.00039697 | 0.00039697 | 0.0 | 0.12 Other | | 0.03693 | | | 11.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48461 ave 48461 max 48461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48461 Ave neighs/atom = 417.767 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 834243 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 834243 -129.02537 -129.02537 -23.673213 11.878556 -19.879091 -63.019103 -129.02537 0 834300 -129.02554 -129.02554 -0.67660895 -0.10340833 -0.94029081 -0.9861277 -129.02554 0 834400 -129.02555 -129.02555 0.082377425 -0.5676536 0.24175301 0.57303287 -129.02555 0 834500 -129.02555 -129.02555 0.0071614211 0.0035062795 0.0022171647 0.015760819 -129.02555 0 834600 -129.02555 -129.02555 1.4666972e-05 0.00038885415 -0.00021434262 -0.00013051061 -129.02555 0 834700 -129.02555 -129.02555 -0.0054688818 -0.0051453828 -0.0064146358 -0.0048466267 -129.02555 0 834800 -129.02555 -129.02555 0.0010909636 0.00111256 0.0011595079 0.0010008231 -129.02555 0 834900 -129.02555 -129.02555 -0.0039066005 -0.00081135998 -7.37795e-05 -0.010834662 -129.02555 0 834985 -129.02555 -129.02555 -0.0011851197 -0.00073181294 -0.0012567511 -0.0015667952 -129.02555 0 Loop time of 2.14833 on 1 procs for 742 steps with 116 atoms 54.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.025373358 -129.025547954 -129.025547954 Force two-norm initial, final = 0.191426 6.19381e-06 Force max component initial, final = 0.176296 4.38315e-06 Final line search alpha, max atom move = 1 4.38315e-06 Iterations, force evaluations = 742 1484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7002 | 1.7002 | 1.7002 | 0.0 | 79.14 Neigh | 0.12917 | 0.12917 | 0.12917 | 0.0 | 6.01 Comm | 0.062562 | 0.062562 | 0.062562 | 0.0 | 2.91 Output | 0.00036311 | 0.00036311 | 0.00036311 | 0.0 | 0.02 Modify | 0.0013514 | 0.0013514 | 0.0013514 | 0.0 | 0.06 Other | | 0.2547 | | | 11.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48525 ave 48525 max 48525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48525 Ave neighs/atom = 418.319 Neighbor list builds = 54 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 834985 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 834985 -129.04834 -129.04834 -39.46797 29.767464 -35.968751 -112.20262 -129.04834 0 835000 -129.04884 -129.04884 2.6730179 14.887226 -2.5777806 -4.2903915 -129.04884 0 835100 -129.04894 -129.04894 1.4178196 0.17868258 2.7555886 1.3191875 -129.04894 0 835200 -129.04895 -129.04895 -0.089124136 0.16559132 0.049511185 -0.48247491 -129.04895 0 835300 -129.04895 -129.04895 0.0067212533 0.11900367 0.082745976 -0.18158589 -129.04895 0 835400 -129.04895 -129.04895 -0.0080449705 -0.008997338 0.0099165188 -0.025054092 -129.04895 0 835500 -129.04895 -129.04895 -0.00033316465 0.015833055 -0.016304028 -0.00052852099 -129.04895 0 835600 -129.04895 -129.04895 0.0039236204 0.01372818 -0.0063304598 0.0043731415 -129.04895 0 835700 -129.04895 -129.04895 0.00011034198 0.00012940685 0.00012494408 7.6674997e-05 -129.04895 0 835800 -129.04895 -129.04895 -2.0576115e-08 -1.5282485e-06 -1.5358323e-06 3.0023524e-06 -129.04895 0 835816 -129.04895 -129.04895 -3.8165652e-08 -3.8217634e-07 2.9569897e-07 -2.8019587e-08 -129.04895 0 Loop time of 2.69386 on 1 procs for 831 steps with 116 atoms 52.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.048341232 -129.048952441 -129.048952441 Force two-norm initial, final = 0.346914 1.37158e-09 Force max component initial, final = 0.313864 1.06888e-09 Final line search alpha, max atom move = 1 1.06888e-09 Iterations, force evaluations = 831 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0592 | 2.0592 | 2.0592 | 0.0 | 76.44 Neigh | 0.20268 | 0.20268 | 0.20268 | 0.0 | 7.52 Comm | 0.12516 | 0.12516 | 0.12516 | 0.0 | 4.65 Output | 0.00041795 | 0.00041795 | 0.00041795 | 0.0 | 0.02 Modify | 0.0015731 | 0.0015731 | 0.0015731 | 0.0 | 0.06 Other | | 0.3049 | | | 11.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48581 ave 48581 max 48581 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48581 Ave neighs/atom = 418.802 Neighbor list builds = 104 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 835816 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 835816 -129.08133 -129.08133 -59.825209 37.703302 -53.979324 -163.1996 -129.08133 0 835900 -129.08256 -129.08256 1.6107785 4.7428857 -1.9367458 2.0261955 -129.08256 0 836000 -129.08259 -129.08259 0.022838407 0.21214354 -0.25041739 0.10678907 -129.08259 0 836100 -129.08259 -129.08259 0.044285965 -0.26341717 0.043241977 0.35303309 -129.08259 0 836200 -129.08259 -129.08259 -0.017348039 -0.012078126 -0.0209109 -0.019055091 -129.08259 0 836300 -129.08259 -129.08259 -0.019058566 -0.020003079 0.00037654135 -0.037549162 -129.08259 0 836400 -129.08259 -129.08259 -0.0012352975 0.0081844578 -0.031584907 0.019694556 -129.08259 0 836500 -129.08259 -129.08259 -0.016552991 -0.022262745 -0.021750112 -0.0056461171 -129.08259 0 836600 -129.08259 -129.08259 0.00029052263 0.00050980901 0.00013306288 0.000228696 -129.08259 0 836606 -129.08259 -129.08259 0.00088357532 0.00092738413 0.00024681398 0.0014765278 -129.08259 0 Loop time of 2.27338 on 1 procs for 790 steps with 116 atoms 57.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.081325628 -129.082586848 -129.082586848 Force two-norm initial, final = 0.502032 5.26446e-06 Force max component initial, final = 0.456459 4.12987e-06 Final line search alpha, max atom move = 1 4.12987e-06 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7114 | 1.7114 | 1.7114 | 0.0 | 75.28 Neigh | 0.17145 | 0.17145 | 0.17145 | 0.0 | 7.54 Comm | 0.14133 | 0.14133 | 0.14133 | 0.0 | 6.22 Output | 0.0003674 | 0.0003674 | 0.0003674 | 0.0 | 0.02 Modify | 0.0017164 | 0.0017164 | 0.0017164 | 0.0 | 0.08 Other | | 0.2471 | | | 10.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48573 ave 48573 max 48573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48573 Ave neighs/atom = 418.733 Neighbor list builds = 102 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 836606 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 836606 -129.12279 -129.12279 -72.923917 51.604894 -70.369758 -200.00689 -129.12279 0 836700 -129.12472 -129.12472 1.2100964 -6.9389214 6.8058467 3.763364 -129.12472 0 836800 -129.12473 -129.12473 -0.64556862 -0.61817979 0.071150831 -1.3896769 -129.12473 0 836900 -129.12473 -129.12473 0.094124282 0.11541981 0.08612914 0.080823901 -129.12473 0 837000 -129.12473 -129.12473 0.50785529 0.61244008 0.42352054 0.48760524 -129.12473 0 837100 -129.12473 -129.12473 -0.031482402 -0.045529935 0.0012328579 -0.050150128 -129.12473 0 837200 -129.12473 -129.12473 0.014800953 0.014375262 0.008586921 0.021440675 -129.12473 0 837300 -129.12473 -129.12473 -0.0028058962 -0.0032907557 -0.0024679802 -0.0026589528 -129.12473 0 837400 -129.12473 -129.12473 4.5776865e-08 -0.00057903104 -0.00041363671 0.00099280508 -129.12473 0 837500 -129.12473 -129.12473 -3.1062076e-07 1.4111783e-06 -1.6263693e-06 -7.1667126e-07 -129.12473 0 837600 -129.12473 -129.12473 -8.5103441e-09 -6.0462904e-09 -6.5547287e-09 -1.2930013e-08 -129.12473 0 837646 -129.12473 -129.12473 -2.4015883e-10 1.9335946e-09 -1.8957942e-09 -7.5827689e-10 -129.12473 0 Loop time of 1.93323 on 1 procs for 1040 steps with 116 atoms 85.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.12278666 -129.124733904 -129.124733904 Force two-norm initial, final = 0.622383 1.32098e-11 Force max component initial, final = 0.559302 5.40542e-12 Final line search alpha, max atom move = 1 5.40542e-12 Iterations, force evaluations = 1040 2080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5008 | 1.5008 | 1.5008 | 0.0 | 77.63 Neigh | 0.13599 | 0.13599 | 0.13599 | 0.0 | 7.03 Comm | 0.073077 | 0.073077 | 0.073077 | 0.0 | 3.78 Output | 0.00045943 | 0.00045943 | 0.00045943 | 0.0 | 0.02 Modify | 0.0016963 | 0.0016963 | 0.0016963 | 0.0 | 0.09 Other | | 0.2212 | | | 11.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48565 ave 48565 max 48565 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48565 Ave neighs/atom = 418.664 Neighbor list builds = 92 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 837646 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 837646 -129.1697 -129.1697 -82.810547 63.690929 -86.486746 -225.63582 -129.1697 0 837700 -129.17201 -129.17201 9.8963064 35.111856 -0.86223542 -4.5607016 -129.17201 0 837800 -129.17216 -129.17216 0.18224916 0.73415875 0.040807121 -0.2282184 -129.17216 0 837900 -129.17217 -129.17217 -0.017657137 0.032242972 -0.099122369 0.013907985 -129.17217 0 838000 -129.17217 -129.17217 -0.307753 -0.16232692 -0.34767409 -0.41325797 -129.17217 0 838100 -129.17217 -129.17217 0.0097056012 -0.047010374 0.084136948 -0.0080097702 -129.17217 0 838200 -129.17217 -129.17217 0.0013927717 0.00062516001 0.0034451496 0.00010800551 -129.17217 0 838300 -129.17217 -129.17217 0.0038594812 0.0051355576 0.0011650612 0.0052778249 -129.17217 0 838400 -129.17217 -129.17217 0.0012255277 0.0029423697 0.00048973399 0.00024447946 -129.17217 0 838500 -129.17217 -129.17217 -5.896569e-07 1.9341609e-06 -3.3357049e-06 -3.6742669e-07 -129.17217 0 838600 -129.17217 -129.17217 9.6444753e-09 3.9778631e-08 -5.089905e-09 -5.7553003e-09 -129.17217 0 838606 -129.17217 -129.17217 6.1032937e-10 8.4169538e-10 -1.2599892e-09 2.2492819e-09 -129.17217 0 Loop time of 2.93043 on 1 procs for 960 steps with 116 atoms 55.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.169702428 -129.172173288 -129.172173288 Force two-norm initial, final = 0.711964 1.05108e-11 Force max component initial, final = 0.630829 6.28883e-12 Final line search alpha, max atom move = 1 6.28883e-12 Iterations, force evaluations = 960 1920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2996 | 2.2996 | 2.2996 | 0.0 | 78.47 Neigh | 0.22297 | 0.22297 | 0.22297 | 0.0 | 7.61 Comm | 0.13872 | 0.13872 | 0.13872 | 0.0 | 4.73 Output | 0.0004425 | 0.0004425 | 0.0004425 | 0.0 | 0.02 Modify | 0.0019662 | 0.0019662 | 0.0019662 | 0.0 | 0.07 Other | | 0.2668 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48573 ave 48573 max 48573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48573 Ave neighs/atom = 418.733 Neighbor list builds = 147 Dangerous builds = 99 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 838606 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 838606 -129.21697 -129.21697 -81.273554 79.129192 -100.30522 -222.64463 -129.21697 0 838700 -129.21938 -129.21938 1.3573142 1.3120046 2.8031516 -0.043213573 -129.21938 0 838800 -129.21942 -129.21942 0.045533428 0.90835999 -0.50072433 -0.27103538 -129.21942 0 838900 -129.21942 -129.21942 0.068767985 0.0972927 0.065714187 0.043297068 -129.21942 0 839000 -129.21942 -129.21942 0.013913333 0.021570454 -0.0076233272 0.027792872 -129.21942 0 839100 -129.21942 -129.21942 0.00021279588 0.00020424226 0.00028274618 0.00015139919 -129.21942 0 839200 -129.21942 -129.21942 1.4930432e-06 6.0193284e-07 2.0574243e-06 1.8197724e-06 -129.21942 0 839300 -129.21942 -129.21942 1.0270574e-07 1.1508821e-08 -3.0989391e-07 6.0650232e-07 -129.21942 0 839397 -129.21942 -129.21942 2.4731913e-10 4.4699183e-10 -3.5705205e-10 6.520176e-10 -129.21942 0 Loop time of 2.4756 on 1 procs for 791 steps with 116 atoms 58.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.216968737 -129.219420466 -129.219420466 Force two-norm initial, final = 0.730298 3.13467e-12 Force max component initial, final = 0.62231 1.82255e-12 Final line search alpha, max atom move = 1 1.82255e-12 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8725 | 1.8725 | 1.8725 | 0.0 | 75.64 Neigh | 0.14837 | 0.14837 | 0.14837 | 0.0 | 5.99 Comm | 0.11687 | 0.11687 | 0.11687 | 0.0 | 4.72 Output | 0.012573 | 0.012573 | 0.012573 | 0.0 | 0.51 Modify | 0.002547 | 0.002547 | 0.002547 | 0.0 | 0.10 Other | | 0.3227 | | | 13.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48613 ave 48613 max 48613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48613 Ave neighs/atom = 419.078 Neighbor list builds = 92 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 839397 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 839397 -129.25615 -129.25615 -65.005643 93.837998 -110.30164 -178.55329 -129.25615 0 839400 -129.25631 -129.25631 10.836877 -46.102536 51.653472 26.959695 -129.25631 0 839500 -129.25779 -129.25779 -2.120936 -5.1871528 -0.014409372 -1.1612459 -129.25779 0 839600 -129.2578 -129.2578 0.32409935 -0.72176662 1.4220026 0.27206203 -129.2578 0 839700 -129.2578 -129.2578 0.00093487894 0.022408893 -0.0067981666 -0.01280609 -129.2578 0 839800 -129.2578 -129.2578 -0.0097778302 -0.0093209698 -0.0099764583 -0.010036062 -129.2578 0 839900 -129.2578 -129.2578 1.0455568e-05 -2.8254401e-05 5.0961386e-05 8.6597176e-06 -129.2578 0 840000 -129.2578 -129.2578 -6.0545749e-09 -6.6386631e-08 7.1991465e-08 -2.3768559e-08 -129.2578 0 840030 -129.2578 -129.2578 2.8751121e-10 1.8145468e-09 -4.238984e-10 -5.2811475e-10 -129.2578 0 Loop time of 1.57897 on 1 procs for 633 steps with 116 atoms 67.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.256150922 -129.257804273 -129.257804273 Force two-norm initial, final = 0.652075 1.95271e-11 Force max component initial, final = 0.49895 5.06845e-12 Final line search alpha, max atom move = 1 5.06845e-12 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0983 | 1.0983 | 1.0983 | 0.0 | 69.56 Neigh | 0.22406 | 0.22406 | 0.22406 | 0.0 | 14.19 Comm | 0.090271 | 0.090271 | 0.090271 | 0.0 | 5.72 Output | 0.0003016 | 0.0003016 | 0.0003016 | 0.0 | 0.02 Modify | 0.00094724 | 0.00094724 | 0.00094724 | 0.0 | 0.06 Other | | 0.1651 | | | 10.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48621 ave 48621 max 48621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48621 Ave neighs/atom = 419.147 Neighbor list builds = 112 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 840030 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 840030 -129.27567 -129.27567 -30.813096 107.9753 -112.9888 -87.425792 -129.27567 0 840100 -129.27611 -129.27611 -5.6124637 -8.8463032 -5.8114163 -2.1796717 -129.27611 0 840200 -129.27612 -129.27612 0.014912692 0.053264311 0.051283716 -0.059809951 -129.27612 0 840300 -129.27612 -129.27612 -0.040310527 -0.013669838 -0.06617289 -0.041088854 -129.27612 0 840400 -129.27612 -129.27612 0.027665393 0.051187442 -0.01079344 0.042602178 -129.27612 0 840500 -129.27612 -129.27612 -0.042275253 -0.060990574 -0.024645016 -0.041190171 -129.27612 0 840600 -129.27612 -129.27612 -0.022176658 -0.023440874 -0.0058526982 -0.037236401 -129.27612 0 840700 -129.27612 -129.27612 -0.00021506007 0.00012752885 0.0006675666 -0.0014402757 -129.27612 0 840800 -129.27612 -129.27612 -0.0012926087 0.00015300212 -0.0006022408 -0.0034285875 -129.27612 0 840900 -129.27612 -129.27612 -2.6319124e-07 -7.577964e-07 -9.6968641e-07 9.3790908e-07 -129.27612 0 840943 -129.27612 -129.27612 1.1835796e-08 3.3747044e-08 -1.7113652e-09 3.4717077e-09 -129.27612 0 Loop time of 1.91027 on 1 procs for 913 steps with 116 atoms 70.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.275668971 -129.276121221 -129.276121221 Force two-norm initial, final = 0.503341 1.77842e-10 Force max component initial, final = 0.315677 9.42531e-11 Final line search alpha, max atom move = 1 9.42531e-11 Iterations, force evaluations = 913 1826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5177 | 1.5177 | 1.5177 | 0.0 | 79.45 Neigh | 0.1219 | 0.1219 | 0.1219 | 0.0 | 6.38 Comm | 0.060981 | 0.060981 | 0.060981 | 0.0 | 3.19 Output | 0.00032997 | 0.00032997 | 0.00032997 | 0.0 | 0.02 Modify | 0.0013499 | 0.0013499 | 0.0013499 | 0.0 | 0.07 Other | | 0.208 | | | 10.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48621 ave 48621 max 48621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48621 Ave neighs/atom = 419.147 Neighbor list builds = 68 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 840943 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 840943 -129.26353 -129.26353 23.076046 116.81407 -105.77871 58.192782 -129.26353 0 841000 -129.26375 -129.26375 2.8731197 5.4302868 2.6725529 0.51651942 -129.26375 0 841100 -129.26376 -129.26376 0.21805473 -0.094953024 0.052744631 0.6963726 -129.26376 0 841200 -129.26376 -129.26376 0.0092575732 0.030593015 0.009542197 -0.012362493 -129.26376 0 841300 -129.26376 -129.26376 -0.00066704275 -0.0037175676 0.0014664918 0.00024994759 -129.26376 0 841400 -129.26376 -129.26376 -1.5511443e-05 -0.00012386328 0.0001167024 -3.9373446e-05 -129.26376 0 841409 -129.26376 -129.26376 -7.4474229e-05 -9.5158657e-05 -6.4388319e-05 -6.387571e-05 -129.26376 0 Loop time of 0.682857 on 1 procs for 466 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.26353208 -129.263760006 -129.263760006 Force two-norm initial, final = 0.47074 4.06976e-07 Force max component initial, final = 0.326336 2.65797e-07 Final line search alpha, max atom move = 1 2.65797e-07 Iterations, force evaluations = 466 932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54956 | 0.54956 | 0.54956 | 0.0 | 80.48 Neigh | 0.03356 | 0.03356 | 0.03356 | 0.0 | 4.91 Comm | 0.028674 | 0.028674 | 0.028674 | 0.0 | 4.20 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.03 Modify | 0.00074387 | 0.00074387 | 0.00074387 | 0.0 | 0.11 Other | | 0.07014 | | | 10.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48613 ave 48613 max 48613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48613 Ave neighs/atom = 419.078 Neighbor list builds = 32 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 841409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 841409 -129.21346 -129.21346 88.432811 114.08516 -89.251869 240.46515 -129.21346 0 841500 -129.21606 -129.21606 -5.2519338 0.97886848 -8.3481174 -8.3865526 -129.21606 0 841600 -129.21611 -129.21611 0.020080038 0.01427514 -0.030312964 0.076277937 -129.21611 0 841700 -129.21611 -129.21611 -0.46807434 -0.10076097 -0.5814107 -0.72205134 -129.21611 0 841800 -129.21611 -129.21611 -0.0024702988 -0.0032481146 0.00051796607 -0.0046807479 -129.21611 0 841900 -129.21611 -129.21611 -0.00054607511 0.004689116 -0.0043182194 -0.002009122 -129.21611 0 842000 -129.21611 -129.21611 -5.59969e-08 -1.2661086e-05 1.4172136e-05 -1.6790415e-06 -129.21611 0 842100 -129.21611 -129.21611 -3.3739205e-09 4.4060646e-08 8.2251312e-08 -1.3643372e-07 -129.21611 0 842200 -129.21611 -129.21611 -5.1185326e-08 -3.2598148e-08 -7.4448121e-08 -4.650971e-08 -129.21611 0 842224 -129.21611 -129.21611 4.6552065e-10 3.4251256e-10 1.1446737e-09 -9.0624271e-11 -129.21611 0 Loop time of 1.53108 on 1 procs for 815 steps with 116 atoms 80.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.213463538 -129.21611346 -129.21611346 Force two-norm initial, final = 0.798791 5.15416e-12 Force max component initial, final = 0.671813 3.19937e-12 Final line search alpha, max atom move = 1 3.19937e-12 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1917 | 1.1917 | 1.1917 | 0.0 | 77.83 Neigh | 0.099583 | 0.099583 | 0.099583 | 0.0 | 6.50 Comm | 0.067137 | 0.067137 | 0.067137 | 0.0 | 4.38 Output | 0.0052421 | 0.0052421 | 0.0052421 | 0.0 | 0.34 Modify | 0.0016768 | 0.0016768 | 0.0016768 | 0.0 | 0.11 Other | | 0.1658 | | | 10.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48581 ave 48581 max 48581 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48581 Ave neighs/atom = 418.802 Neighbor list builds = 106 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 842224 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 842224 -129.13051 -129.13051 150.66722 99.78902 -66.000133 418.21276 -129.13051 0 842300 -129.13779 -129.13779 1.8378881 1.8949037 1.3740257 2.2447349 -129.13779 0 842400 -129.13792 -129.13792 -2.5201565 -0.53910554 -2.1172331 -4.9041308 -129.13792 0 842500 -129.13792 -129.13792 -0.67000961 -0.83590312 -0.70636747 -0.46775823 -129.13792 0 842600 -129.13792 -129.13792 0.0035659414 -0.22137921 0.18560946 0.046467571 -129.13792 0 842700 -129.13792 -129.13792 -0.087390517 -0.1718561 0.027870997 -0.11818645 -129.13792 0 842800 -129.13792 -129.13792 0.14643723 -0.010450966 0.19480999 0.25495266 -129.13792 0 842900 -129.13792 -129.13792 0.020172253 0.081432397 -0.086550601 0.065634963 -129.13792 0 843000 -129.13792 -129.13792 0.061232225 0.067088163 0.099017705 0.017590806 -129.13792 0 843100 -129.13792 -129.13792 0.0054020864 0.0097582302 0.0079815869 -0.0015335579 -129.13792 0 843138 -129.13792 -129.13792 0.013061007 0.0084849148 0.013135995 0.017562112 -129.13792 0 Loop time of 1.48587 on 1 procs for 914 steps with 116 atoms 91.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.130507823 -129.137923748 -129.137923748 Force two-norm initial, final = 1.24341 7.0701e-05 Force max component initial, final = 1.16868 4.90716e-05 Final line search alpha, max atom move = 1 4.90716e-05 Iterations, force evaluations = 914 1828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.164 | 1.164 | 1.164 | 0.0 | 78.34 Neigh | 0.11137 | 0.11137 | 0.11137 | 0.0 | 7.50 Comm | 0.058744 | 0.058744 | 0.058744 | 0.0 | 3.95 Output | 0.00034356 | 0.00034356 | 0.00034356 | 0.0 | 0.02 Modify | 0.0013289 | 0.0013289 | 0.0013289 | 0.0 | 0.09 Other | | 0.15 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48565 ave 48565 max 48565 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48565 Ave neighs/atom = 418.664 Neighbor list builds = 120 Dangerous builds = 81 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 843138 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 843138 -129.02838 -129.02838 193.99034 74.13677 -43.426107 551.26037 -129.02838 0 843200 -129.04007 -129.04007 -8.0432587 -1.7730659 -4.5596153 -17.797095 -129.04007 0 843300 -129.04044 -129.04044 -0.36617581 -0.32511574 -0.40771211 -0.36569956 -129.04044 0 843400 -129.04045 -129.04045 0.089410784 0.5572383 -0.54865558 0.25964963 -129.04045 0 843500 -129.04045 -129.04045 0.10929177 0.084359922 0.15530233 0.088213068 -129.04045 0 843600 -129.04045 -129.04045 -0.0016080313 -0.0024718688 -0.015094318 0.012742093 -129.04045 0 843700 -129.04045 -129.04045 -0.0076218899 -0.0027873925 -0.0054704478 -0.014607829 -129.04045 0 843800 -129.04045 -129.04045 0.0018925288 0.0014894323 0.00068104135 0.0035071128 -129.04045 0 843900 -129.04045 -129.04045 -3.062437e-06 -1.4296813e-06 -5.8104467e-06 -1.947183e-06 -129.04045 0 843994 -129.04045 -129.04045 -1.2907007e-08 -2.0199173e-08 -3.161931e-08 1.3097461e-08 -129.04045 0 Loop time of 1.68139 on 1 procs for 856 steps with 116 atoms 77.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.028376385 -129.040447733 -129.040447733 Force two-norm initial, final = 1.59623 1.18608e-10 Force max component initial, final = 1.5411 8.84447e-11 Final line search alpha, max atom move = 1 8.84447e-11 Iterations, force evaluations = 856 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1687 | 1.1687 | 1.1687 | 0.0 | 69.51 Neigh | 0.21362 | 0.21362 | 0.21362 | 0.0 | 12.70 Comm | 0.12059 | 0.12059 | 0.12059 | 0.0 | 7.17 Output | 0.00028324 | 0.00028324 | 0.00028324 | 0.0 | 0.02 Modify | 0.0011919 | 0.0011919 | 0.0011919 | 0.0 | 0.07 Other | | 0.177 | | | 10.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48525 ave 48525 max 48525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48525 Ave neighs/atom = 418.319 Neighbor list builds = 146 Dangerous builds = 91 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 843994 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 843994 -128.92128 -128.92128 212.11344 45.458814 -25.424658 616.30617 -128.92128 0 844000 -128.93111 -128.93111 -101.84115 -133.85314 -165.91481 -5.755503 -128.93111 0 844100 -128.93569 -128.93569 -1.0276518 -1.1366199 0.90946002 -2.8557956 -128.93569 0 844200 -128.93577 -128.93577 0.33597447 -0.67361578 0.69550839 0.9860308 -128.93577 0 844300 -128.93578 -128.93578 0.066579698 0.20027407 0.43545432 -0.43598929 -128.93578 0 844400 -128.93578 -128.93578 0.059141209 0.068669767 0.058549775 0.050204087 -128.93578 0 844500 -128.93578 -128.93578 0.012493473 0.0041405508 0.018731813 0.014608055 -128.93578 0 844600 -128.93578 -128.93578 0.0035733864 0.011708987 -0.0037547492 0.0027659216 -128.93578 0 844700 -128.93578 -128.93578 0.003333978 0.0030863476 0.003649237 0.0032663494 -128.93578 0 844800 -128.93578 -128.93578 1.0820362e-07 -2.6683957e-06 -5.2008953e-06 8.1939019e-06 -128.93578 0 844900 -128.93578 -128.93578 -1.3165399e-07 -1.8129576e-07 -1.7083312e-07 -4.2833102e-08 -128.93578 0 844915 -128.93578 -128.93578 1.0436796e-07 7.9846658e-08 8.9416997e-08 1.4384021e-07 -128.93578 0 Loop time of 2.15741 on 1 procs for 921 steps with 116 atoms 74.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.921280571 -128.935776108 -128.935776108 Force two-norm initial, final = 1.77016 5.24702e-10 Force max component initial, final = 1.72385 4.02293e-10 Final line search alpha, max atom move = 1 4.02293e-10 Iterations, force evaluations = 921 1842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5455 | 1.5455 | 1.5455 | 0.0 | 71.64 Neigh | 0.30559 | 0.30559 | 0.30559 | 0.0 | 14.16 Comm | 0.082872 | 0.082872 | 0.082872 | 0.0 | 3.84 Output | 0.00039697 | 0.00039697 | 0.00039697 | 0.0 | 0.02 Modify | 0.0015154 | 0.0015154 | 0.0015154 | 0.0 | 0.07 Other | | 0.2216 | | | 10.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48501 ave 48501 max 48501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48501 Ave neighs/atom = 418.112 Neighbor list builds = 190 Dangerous builds = 129 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 844915 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 844915 -128.81843 -128.81843 210.55632 18.075273 -12.712136 626.30583 -128.81843 0 845000 -128.83284 -128.83284 14.72728 13.251175 36.602299 -5.6716334 -128.83284 0 845100 -128.83301 -128.83301 -0.042497488 -0.29674259 -0.072980243 0.24223037 -128.83301 0 845200 -128.83301 -128.83301 -0.089991573 0.26754937 -0.18070417 -0.35681992 -128.83301 0 845300 -128.83301 -128.83301 0.057549384 -0.030553536 0.1083039 0.094897792 -128.83301 0 845400 -128.83301 -128.83301 0.063237518 0.079428601 0.12916029 -0.018876339 -128.83301 0 845500 -128.83301 -128.83301 0.029518969 -0.011693255 0.064117901 0.036132261 -128.83301 0 845600 -128.83301 -128.83301 0.017689426 0.039619273 0.028855284 -0.01540628 -128.83301 0 845700 -128.83301 -128.83301 -0.0083211401 0.026536306 -0.013738832 -0.037760895 -128.83301 0 845800 -128.83301 -128.83301 -0.066686642 -0.079758701 -0.035143193 -0.085158031 -128.83301 0 845900 -128.83301 -128.83301 -0.0038773623 0.016366957 -0.0021269059 -0.025872138 -128.83301 0 846000 -128.83301 -128.83301 -0.0005625972 0.00047369566 -0.0015880837 -0.0005734035 -128.83301 0 846100 -128.83301 -128.83301 -6.7539174e-05 -8.2941775e-06 -0.00018104972 -1.3273619e-05 -128.83301 0 846200 -128.83301 -128.83301 -9.0714618e-09 -3.2707348e-08 -1.730953e-07 1.7858826e-07 -128.83301 0 846300 -128.83301 -128.83301 -2.3114925e-09 -7.3199943e-10 -2.4036644e-09 -3.7988137e-09 -128.83301 0 846315 -128.83301 -128.83301 1.6882624e-09 2.1881855e-09 3.9253782e-10 2.4840638e-09 -128.83301 0 Loop time of 2.60478 on 1 procs for 1400 steps with 116 atoms 87.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.818427787 -128.833014922 -128.833014922 Force two-norm initial, final = 1.79357 1.16175e-11 Force max component initial, final = 1.75285 6.95171e-12 Final line search alpha, max atom move = 1 6.95171e-12 Iterations, force evaluations = 1400 2800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0395 | 2.0395 | 2.0395 | 0.0 | 78.30 Neigh | 0.17121 | 0.17121 | 0.17121 | 0.0 | 6.57 Comm | 0.10923 | 0.10923 | 0.10923 | 0.0 | 4.19 Output | 0.00058746 | 0.00058746 | 0.00058746 | 0.0 | 0.02 Modify | 0.0021212 | 0.0021212 | 0.0021212 | 0.0 | 0.08 Other | | 0.2821 | | | 10.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48477 ave 48477 max 48477 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48477 Ave neighs/atom = 417.905 Neighbor list builds = 141 Dangerous builds = 95 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 846315 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 846315 -128.72474 -128.72474 197.20609 0.17979906 -4.7582456 596.19673 -128.72474 0 846400 -128.73757 -128.73757 9.3081402 54.814707 -27.312538 0.42225208 -128.73757 0 846500 -128.73777 -128.73777 -1.6627999 -4.2104172 -0.33229153 -0.44569096 -128.73777 0 846600 -128.73778 -128.73778 -0.37725445 -0.13698765 -0.57391701 -0.42085869 -128.73778 0 846700 -128.73778 -128.73778 -0.027793185 -0.027148214 -0.0302952 -0.025936141 -128.73778 0 846800 -128.73778 -128.73778 -0.011981905 0.021347879 -0.035454196 -0.021839398 -128.73778 0 846900 -128.73778 -128.73778 -0.004186857 0.0026787747 -0.0085263591 -0.0067129866 -128.73778 0 847000 -128.73778 -128.73778 -0.018513219 0.002264223 -0.023236608 -0.034567271 -128.73778 0 847100 -128.73778 -128.73778 -0.00020014103 -0.00033782696 0.00076087333 -0.0010234695 -128.73778 0 847200 -128.73778 -128.73778 -3.2169354e-07 -4.0564159e-07 -5.6702606e-07 7.5870287e-09 -128.73778 0 847300 -128.73778 -128.73778 5.0430867e-10 1.1302109e-09 -3.4300277e-10 7.257179e-10 -128.73778 0 847336 -128.73778 -128.73778 1.1462034e-08 1.2920914e-08 -6.783934e-09 2.8249121e-08 -128.73778 0 Loop time of 2.27273 on 1 procs for 1021 steps with 116 atoms 78.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.724742148 -128.737781618 -128.737781618 Force two-norm initial, final = 1.70626 8.9119e-11 Force max component initial, final = 1.66962 7.91067e-11 Final line search alpha, max atom move = 1 7.91067e-11 Iterations, force evaluations = 1021 2042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7543 | 1.7543 | 1.7543 | 0.0 | 77.19 Neigh | 0.19169 | 0.19169 | 0.19169 | 0.0 | 8.43 Comm | 0.091547 | 0.091547 | 0.091547 | 0.0 | 4.03 Output | 0.0005815 | 0.0005815 | 0.0005815 | 0.0 | 0.03 Modify | 0.0022681 | 0.0022681 | 0.0022681 | 0.0 | 0.10 Other | | 0.2323 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48461 ave 48461 max 48461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48461 Ave neighs/atom = 417.767 Neighbor list builds = 150 Dangerous builds = 104 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 847336 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 847336 -128.64189 -128.64189 177.32764 -12.361949 -0.73032282 545.07519 -128.64189 0 847400 -128.65231 -128.65231 -31.331163 -35.790997 -19.759123 -38.44337 -128.65231 0 847500 -128.65271 -128.65271 2.0093445 0.78952256 4.0830895 1.1554214 -128.65271 0 847600 -128.65272 -128.65272 -0.59346721 -1.3258755 0.84224342 -1.2967696 -128.65272 0 847700 -128.65272 -128.65272 0.0020830327 0.2276971 0.0068256909 -0.22827369 -128.65272 0 847800 -128.65272 -128.65272 0.28976986 0.75624263 0.0077618788 0.10530507 -128.65272 0 847900 -128.65272 -128.65272 -0.090126938 -0.098331833 -0.25026107 0.078212095 -128.65272 0 848000 -128.65272 -128.65272 0.011341537 -0.054876078 0.11775055 -0.028849864 -128.65272 0 848100 -128.65272 -128.65272 -0.016758116 -0.018758191 -0.019879221 -0.011636934 -128.65272 0 848200 -128.65272 -128.65272 -0.0029278732 -0.023522901 0.0053356113 0.0094036697 -128.65272 0 848300 -128.65272 -128.65272 -4.2412828e-05 -5.8249029e-05 -3.5983615e-05 -3.3005839e-05 -128.65272 0 848400 -128.65272 -128.65272 1.364412e-07 -1.28836e-05 -2.1836047e-05 3.5128971e-05 -128.65272 0 848500 -128.65272 -128.65272 7.5324711e-08 8.1891105e-08 4.2863605e-08 1.0121942e-07 -128.65272 0 848519 -128.65272 -128.65272 -1.2593945e-09 -1.1323133e-09 -1.1752043e-09 -1.4706659e-09 -128.65272 0 Loop time of 2.19819 on 1 procs for 1183 steps with 116 atoms 87.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.641893169 -128.652720701 -128.652720701 Force two-norm initial, final = 1.56006 1.03671e-11 Force max component initial, final = 1.52737 4.12088e-12 Final line search alpha, max atom move = 1 4.12088e-12 Iterations, force evaluations = 1183 2366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6214 | 1.6214 | 1.6214 | 0.0 | 73.76 Neigh | 0.2856 | 0.2856 | 0.2856 | 0.0 | 12.99 Comm | 0.089336 | 0.089336 | 0.089336 | 0.0 | 4.06 Output | 0.0006218 | 0.0006218 | 0.0006218 | 0.0 | 0.03 Modify | 0.0021281 | 0.0021281 | 0.0021281 | 0.0 | 0.10 Other | | 0.1991 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48367 ave 48367 max 48367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48367 Ave neighs/atom = 416.957 Neighbor list builds = 190 Dangerous builds = 137 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 848519 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 848519 -128.64293 -128.64293 19.120931 5.7783339 -6.3507711 57.93523 -128.64293 0 848600 -128.64307 -128.64307 -0.83491358 1.6096438 -2.788329 -1.3260556 -128.64307 0 848700 -128.64307 -128.64307 0.0017611769 -0.18916911 0.18503494 0.0094177035 -128.64307 0 848800 -128.64307 -128.64307 -0.11218123 -0.050768857 -0.24754026 -0.038234572 -128.64307 0 848900 -128.64307 -128.64307 -0.0043270278 0.091390473 -0.026402196 -0.077969361 -128.64307 0 849000 -128.64307 -128.64307 0.013800968 -0.011258507 0.025948321 0.02671309 -128.64307 0 849100 -128.64307 -128.64307 -9.8308716e-05 -8.6910159e-05 -0.00010915496 -9.8861031e-05 -128.64307 0 849200 -128.64307 -128.64307 -6.7769585e-07 5.9452562e-06 -5.6036906e-06 -2.3746531e-06 -128.64307 0 849300 -128.64307 -128.64307 7.0689851e-09 1.8302482e-08 -3.0824147e-08 3.372862e-08 -128.64307 0 849361 -128.64307 -128.64307 -8.9219269e-10 -1.410105e-09 -1.3019848e-09 3.5511727e-11 -128.64307 0 Loop time of 1.423 on 1 procs for 842 steps with 116 atoms 85.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.642933253 -128.643070198 -128.643070198 Force two-norm initial, final = 0.167477 8.49261e-12 Force max component initial, final = 0.162434 3.95377e-12 Final line search alpha, max atom move = 1 3.95377e-12 Iterations, force evaluations = 842 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1414 | 1.1414 | 1.1414 | 0.0 | 80.21 Neigh | 0.049218 | 0.049218 | 0.049218 | 0.0 | 3.46 Comm | 0.05073 | 0.05073 | 0.05073 | 0.0 | 3.56 Output | 0.015996 | 0.015996 | 0.015996 | 0.0 | 1.12 Modify | 0.0013201 | 0.0013201 | 0.0013201 | 0.0 | 0.09 Other | | 0.1643 | | | 11.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48391 ave 48391 max 48391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48391 Ave neighs/atom = 417.164 Neighbor list builds = 38 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 849361 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 849361 -128.56092 -128.56092 155.47096 -17.515534 0.28419945 483.64423 -128.56092 0 849400 -128.56874 -128.56874 -16.031157 -20.699162 -56.253036 28.858729 -128.56874 0 849500 -128.56938 -128.56938 -0.10271325 0.88117383 -0.31254073 -0.87677283 -128.56938 0 849600 -128.56941 -128.56941 -0.40478637 0.71791108 -1.0489016 -0.88336863 -128.56941 0 849700 -128.56941 -128.56941 -0.0271818 -0.098107208 -0.056421267 0.072983076 -128.56941 0 849800 -128.56941 -128.56941 -0.4815858 -0.6753717 -0.29802326 -0.47136245 -128.56941 0 849900 -128.56941 -128.56941 -0.094372453 -0.090193369 -0.1155424 -0.077381589 -128.56941 0 850000 -128.56941 -128.56941 0.0029009271 -0.022627544 0.013777924 0.017552401 -128.56941 0 850100 -128.56941 -128.56941 -4.6344534e-05 -0.0014877907 -0.00095098665 0.0022997438 -128.56941 0 850200 -128.56941 -128.56941 -1.0886496e-07 1.2058556e-06 -1.4142207e-06 -1.1822979e-07 -128.56941 0 850300 -128.56941 -128.56941 -5.0297692e-09 -6.561191e-09 -4.1058648e-09 -4.4222519e-09 -128.56941 0 850327 -128.56941 -128.56941 -2.3175789e-09 -3.0187077e-09 -1.7693238e-09 -2.1647052e-09 -128.56941 0 Loop time of 2.24118 on 1 procs for 966 steps with 116 atoms 75.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.560920902 -128.569406999 -128.569406999 Force two-norm initial, final = 1.38458 1.52335e-11 Force max component initial, final = 1.35609 8.46907e-12 Final line search alpha, max atom move = 1 8.46907e-12 Iterations, force evaluations = 966 1932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7259 | 1.7259 | 1.7259 | 0.0 | 77.01 Neigh | 0.18023 | 0.18023 | 0.18023 | 0.0 | 8.04 Comm | 0.10186 | 0.10186 | 0.10186 | 0.0 | 4.54 Output | 0.00045824 | 0.00045824 | 0.00045824 | 0.0 | 0.02 Modify | 0.0020239 | 0.0020239 | 0.0020239 | 0.0 | 0.09 Other | | 0.2307 | | | 10.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48335 ave 48335 max 48335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48335 Ave neighs/atom = 416.681 Neighbor list builds = 168 Dangerous builds = 115 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 850327 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 850327 -128.50092 -128.50092 129.99624 -22.823637 0.76598786 412.04638 -128.50092 0 850400 -128.50701 -128.50701 -1.3430531 -1.67533 0.71290468 -3.0667339 -128.50701 0 850500 -128.50714 -128.50714 -4.7345781 -2.1892108 -4.4533128 -7.5612108 -128.50714 0 850600 -128.50715 -128.50715 0.021095988 -0.049727916 -0.068276008 0.18129189 -128.50715 0 850700 -128.50715 -128.50715 -0.033582218 -1.1083686 0.6922058 0.31541616 -128.50715 0 850800 -128.50715 -128.50715 -0.00043468594 0.028499299 -0.022392014 -0.0074113427 -128.50715 0 850900 -128.50715 -128.50715 0.037243158 0.069258411 0.01486365 0.027607413 -128.50715 0 851000 -128.50715 -128.50715 0.0048690692 0.012651903 -0.0013745525 0.0033298567 -128.50715 0 851100 -128.50715 -128.50715 0.002047044 -0.012473725 -0.0083450024 0.02695986 -128.50715 0 851200 -128.50715 -128.50715 -0.00029943379 -0.0001723271 -0.00040106979 -0.00032490446 -128.50715 0 851300 -128.50715 -128.50715 5.6042619e-08 -1.2806232e-06 1.5608758e-06 -1.1212471e-07 -128.50715 0 851400 -128.50715 -128.50715 2.1115577e-09 3.5351749e-08 -3.0909409e-08 1.8923334e-09 -128.50715 0 851406 -128.50715 -128.50715 -2.4322378e-08 -2.2929233e-08 -2.1565075e-08 -2.8472827e-08 -128.50715 0 Loop time of 2.1526 on 1 procs for 1079 steps with 116 atoms 84.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.500918067 -128.507150995 -128.507150995 Force two-norm initial, final = 1.18075 1.4233e-10 Force max component initial, final = 1.15593 7.9876e-11 Final line search alpha, max atom move = 1 7.9876e-11 Iterations, force evaluations = 1079 2158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6939 | 1.6939 | 1.6939 | 0.0 | 78.69 Neigh | 0.16188 | 0.16188 | 0.16188 | 0.0 | 7.52 Comm | 0.097798 | 0.097798 | 0.097798 | 0.0 | 4.54 Output | 0.00054002 | 0.00054002 | 0.00054002 | 0.0 | 0.03 Modify | 0.002043 | 0.002043 | 0.002043 | 0.0 | 0.09 Other | | 0.1965 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48263 ave 48263 max 48263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48263 Ave neighs/atom = 416.06 Neighbor list builds = 160 Dangerous builds = 96 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 851406 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 851406 -128.45148 -128.45148 106.44908 -24.166537 1.7924111 341.72137 -128.45148 0 851500 -128.45574 -128.45574 2.1928876 2.111808 1.8277583 2.6390964 -128.45574 0 851600 -128.45582 -128.45582 0.0069393245 -0.096526639 -0.090517677 0.20786229 -128.45582 0 851700 -128.45582 -128.45582 0.047867867 0.25715151 0.029639321 -0.14318723 -128.45582 0 851800 -128.45582 -128.45582 -0.21001885 -0.039677779 -0.17549149 -0.41488727 -128.45582 0 851900 -128.45582 -128.45582 0.001538481 -0.024402864 0.065077818 -0.036059511 -128.45582 0 852000 -128.45582 -128.45582 0.0057822719 0.010469383 -0.01871218 0.025589612 -128.45582 0 852099 -128.45582 -128.45582 -0.0015771432 -0.0024145153 -0.0050714198 0.0027545054 -128.45582 0 Loop time of 1.55546 on 1 procs for 693 steps with 116 atoms 73.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.451483683 -128.45582137 -128.45582137 Force two-norm initial, final = 0.98021 2.42392e-05 Force max component initial, final = 0.959077 1.42383e-05 Final line search alpha, max atom move = 1 1.42383e-05 Iterations, force evaluations = 693 1386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2055 | 1.2055 | 1.2055 | 0.0 | 77.50 Neigh | 0.11751 | 0.11751 | 0.11751 | 0.0 | 7.55 Comm | 0.096853 | 0.096853 | 0.096853 | 0.0 | 6.23 Output | 0.00030279 | 0.00030279 | 0.00030279 | 0.0 | 0.02 Modify | 0.0012586 | 0.0012586 | 0.0012586 | 0.0 | 0.08 Other | | 0.134 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48199 ave 48199 max 48199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48199 Ave neighs/atom = 415.509 Neighbor list builds = 103 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 852099 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 852099 -128.41206 -128.41206 84.766639 -21.54951 2.3026596 273.54677 -128.41206 0 852100 -128.41221 -128.41221 -52.387811 -66.036553 -58.303901 -32.822978 -128.41221 0 852200 -128.41485 -128.41485 -5.2375549 -1.0577933 -8.4179059 -6.2369654 -128.41485 0 852300 -128.41488 -128.41488 -0.79775071 0.66478001 -1.3174926 -1.7405396 -128.41488 0 852400 -128.41488 -128.41488 0.049745555 0.10276671 -0.94652489 0.99299485 -128.41488 0 852500 -128.41488 -128.41488 -0.00030312577 0.006841203 -0.0073562603 -0.00039431997 -128.41488 0 852600 -128.41488 -128.41488 -2.4231993e-06 -8.7274002e-06 -1.6821338e-06 3.1399361e-06 -128.41488 0 852682 -128.41488 -128.41488 -1.1092447e-09 -8.4429892e-10 3.546438e-10 -2.8380789e-09 -128.41488 0 Loop time of 1.21747 on 1 procs for 583 steps with 116 atoms 78.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.412062417 -128.414878118 -128.414878118 Force two-norm initial, final = 0.785156 1.11475e-11 Force max component initial, final = 0.76803 7.96843e-12 Final line search alpha, max atom move = 1 7.96843e-12 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92335 | 0.92335 | 0.92335 | 0.0 | 75.84 Neigh | 0.12096 | 0.12096 | 0.12096 | 0.0 | 9.94 Comm | 0.057878 | 0.057878 | 0.057878 | 0.0 | 4.75 Output | 0.00029492 | 0.00029492 | 0.00029492 | 0.0 | 0.02 Modify | 0.0010817 | 0.0010817 | 0.0010817 | 0.0 | 0.09 Other | | 0.1139 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48199 ave 48199 max 48199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48199 Ave neighs/atom = 415.509 Neighbor list builds = 96 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 852682 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 852682 -128.38213 -128.38213 63.53689 -17.213103 0.23939201 207.58438 -128.38213 0 852700 -128.38351 -128.38351 -2.8674781 3.2529054 -13.045685 1.1903457 -128.38351 0 852800 -128.38377 -128.38377 3.527913 -4.1310531 5.3438403 9.3709519 -128.38377 0 852900 -128.38377 -128.38377 -0.27407208 -0.18973055 -0.48142385 -0.15106183 -128.38377 0 853000 -128.38377 -128.38377 0.18541226 -0.068457323 0.21104138 0.41365272 -128.38377 0 853100 -128.38377 -128.38377 0.022616982 -0.017351287 -0.15535787 0.24056011 -128.38377 0 853200 -128.38377 -128.38377 -0.00088652436 -0.0069290259 0.013630122 -0.0093606694 -128.38377 0 853300 -128.38377 -128.38377 -2.7429652e-05 1.1996393e-05 -4.9312267e-05 -4.4973083e-05 -128.38377 0 853400 -128.38377 -128.38377 -4.331889e-09 -1.084948e-07 -1.2361242e-07 2.1911156e-07 -128.38377 0 853500 -128.38377 -128.38377 4.4115144e-10 1.2334516e-08 -3.4433613e-09 -7.5677008e-09 -128.38377 0 853546 -128.38377 -128.38377 1.4142056e-09 3.4654878e-09 -1.2281744e-09 2.0053035e-09 -128.38377 0 Loop time of 1.68843 on 1 procs for 864 steps with 116 atoms 79.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.382126663 -128.383774759 -128.383774759 Force two-norm initial, final = 0.596025 1.3291e-11 Force max component initial, final = 0.583011 9.73554e-12 Final line search alpha, max atom move = 1 9.73554e-12 Iterations, force evaluations = 864 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.274 | 1.274 | 1.274 | 0.0 | 75.45 Neigh | 0.15743 | 0.15743 | 0.15743 | 0.0 | 9.32 Comm | 0.090348 | 0.090348 | 0.090348 | 0.0 | 5.35 Output | 0.00029659 | 0.00029659 | 0.00029659 | 0.0 | 0.02 Modify | 0.0013444 | 0.0013444 | 0.0013444 | 0.0 | 0.08 Other | | 0.1651 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48207 ave 48207 max 48207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48207 Ave neighs/atom = 415.578 Neighbor list builds = 108 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 853546 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 853546 -128.36126 -128.36126 43.027838 -14.177281 0.6883614 142.57243 -128.36126 0 853600 -128.36202 -128.36202 -3.2715023 -7.8441837 -8.0512734 6.0809502 -128.36202 0 853700 -128.36206 -128.36206 0.85655032 1.057672 1.4452915 0.066687474 -128.36206 0 853800 -128.36206 -128.36206 -0.19070602 -0.33875938 -0.13714899 -0.096209677 -128.36206 0 853900 -128.36206 -128.36206 -0.0035917887 -0.0044145701 -0.001545898 -0.0048148981 -128.36206 0 854000 -128.36206 -128.36206 -0.0005539872 0.0076445015 -0.0064564899 -0.0028499732 -128.36206 0 854100 -128.36206 -128.36206 -1.3436712e-05 -2.1792275e-05 -0.0001310755 0.00011255764 -128.36206 0 854200 -128.36206 -128.36206 -2.5526179e-08 -5.3948395e-07 -6.8532666e-07 1.1482321e-06 -128.36206 0 854300 -128.36206 -128.36206 3.7883482e-08 2.2842073e-07 1.5829236e-07 -2.7306264e-07 -128.36206 0 854318 -128.36206 -128.36206 1.2324974e-07 6.0990056e-08 1.5098776e-07 1.5777141e-07 -128.36206 0 Loop time of 2.43907 on 1 procs for 772 steps with 116 atoms 52.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.361255014 -128.362055911 -128.362055911 Force two-norm initial, final = 0.410135 6.38297e-10 Force max component initial, final = 0.400519 4.43217e-10 Final line search alpha, max atom move = 1 4.43217e-10 Iterations, force evaluations = 772 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9116 | 1.9116 | 1.9116 | 0.0 | 78.37 Neigh | 0.11758 | 0.11758 | 0.11758 | 0.0 | 4.82 Comm | 0.12763 | 0.12763 | 0.12763 | 0.0 | 5.23 Output | 0.00036979 | 0.00036979 | 0.00036979 | 0.0 | 0.02 Modify | 0.014212 | 0.014212 | 0.014212 | 0.0 | 0.58 Other | | 0.2677 | | | 10.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48215 ave 48215 max 48215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48215 Ave neighs/atom = 415.647 Neighbor list builds = 72 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 854318 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 854318 -128.34916 -128.34916 24.191117 -8.3380013 -0.69388529 81.605238 -128.34916 0 854400 -128.34942 -128.34942 0.19849949 -0.56287511 0.82034045 0.33803312 -128.34942 0 854500 -128.34943 -128.34943 0.16611518 0.34213735 0.3301578 -0.1739496 -128.34943 0 854600 -128.34943 -128.34943 0.0080541761 -0.10193682 -0.008288951 0.1343883 -128.34943 0 854700 -128.34943 -128.34943 0.076941396 -0.14371585 0.091293366 0.28324667 -128.34943 0 854800 -128.34943 -128.34943 0.00083664575 0.00077356068 0.005490487 -0.0037541104 -128.34943 0 854900 -128.34943 -128.34943 0.009917903 0.001592464 0.012631531 0.015529714 -128.34943 0 854921 -128.34943 -128.34943 -0.0063717789 -0.0081213002 -0.002171158 -0.0088228784 -128.34943 0 Loop time of 1.1782 on 1 procs for 603 steps with 116 atoms 90.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.349155178 -128.349425438 -128.349425438 Force two-norm initial, final = 0.234908 3.53599e-05 Force max component initial, final = 0.229286 2.47897e-05 Final line search alpha, max atom move = 1 2.47897e-05 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89342 | 0.89342 | 0.89342 | 0.0 | 75.83 Neigh | 0.11565 | 0.11565 | 0.11565 | 0.0 | 9.82 Comm | 0.047844 | 0.047844 | 0.047844 | 0.0 | 4.06 Output | 0.00021577 | 0.00021577 | 0.00021577 | 0.0 | 0.02 Modify | 0.001132 | 0.001132 | 0.001132 | 0.0 | 0.10 Other | | 0.1199 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48231 ave 48231 max 48231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48231 Ave neighs/atom = 415.784 Neighbor list builds = 56 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 854921 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 854921 -128.34566 -128.34566 9.0658723 0.99358839 0.33626787 25.867761 -128.34566 0 855000 -128.34568 -128.34568 -0.16610381 -0.94077 -0.45209264 0.8945512 -128.34568 0 855100 -128.34568 -128.34568 0.050248483 0.059291813 0.037876533 0.053577102 -128.34568 0 855200 -128.34568 -128.34568 -0.045351087 0.026648194 -0.17042335 0.0077218913 -128.34568 0 855300 -128.34568 -128.34568 0.00071453205 -0.0015330825 -0.0038611125 0.0075377911 -128.34568 0 855400 -128.34568 -128.34568 -0.00012378466 -9.6301993e-05 -0.00022318705 -5.1864923e-05 -128.34568 0 855500 -128.34568 -128.34568 1.085183e-07 -7.464271e-07 -8.2213267e-07 1.8941147e-06 -128.34568 0 855600 -128.34568 -128.34568 1.4734126e-07 7.0777671e-08 1.6728644e-07 2.0395967e-07 -128.34568 0 855700 -128.34568 -128.34568 2.5338807e-08 2.9458922e-08 2.1535121e-08 2.502238e-08 -128.34568 0 855800 -128.34568 -128.34568 -8.363633e-10 6.1668395e-09 -1.4384153e-08 5.708224e-09 -128.34568 0 855811 -128.34568 -128.34568 -6.885651e-10 -1.0662684e-09 -4.0435363e-11 -9.5899151e-10 -128.34568 0 Loop time of 1.58184 on 1 procs for 890 steps with 116 atoms 94.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.345656412 -128.345682265 -128.345682265 Force two-norm initial, final = 0.0740123 5.59033e-12 Force max component initial, final = 0.0726877 2.99628e-12 Final line search alpha, max atom move = 1 2.99628e-12 Iterations, force evaluations = 890 1780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3035 | 1.3035 | 1.3035 | 0.0 | 82.40 Neigh | 0.031488 | 0.031488 | 0.031488 | 0.0 | 1.99 Comm | 0.064694 | 0.064694 | 0.064694 | 0.0 | 4.09 Output | 0.00029802 | 0.00029802 | 0.00029802 | 0.0 | 0.02 Modify | 0.0016012 | 0.0016012 | 0.0016012 | 0.0 | 0.10 Other | | 0.1803 | | | 11.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48263 ave 48263 max 48263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48263 Ave neighs/atom = 416.06 Neighbor list builds = 24 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 855811 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 855811 -128.35064 -128.35064 -9.5414886 3.1548846 -0.0058409051 -31.77351 -128.35064 0 855900 -128.35068 -128.35068 0.25851863 0.6387688 0.25545725 -0.11867017 -128.35068 0 856000 -128.35068 -128.35068 -0.25395326 0.1392163 -0.11624604 -0.78483004 -128.35068 0 856100 -128.35068 -128.35068 0.032651559 0.1082926 -0.17613315 0.16579522 -128.35068 0 856200 -128.35068 -128.35068 0.082635842 0.020012536 0.10788454 0.12001045 -128.35068 0 856300 -128.35068 -128.35068 0.00076267013 0.0010048097 0.00065868585 0.00062451484 -128.35068 0 856400 -128.35068 -128.35068 0.0020821327 0.0054417909 0.0023738819 -0.0015692747 -128.35068 0 856500 -128.35068 -128.35068 0.00013598664 -0.00012650408 0.00017355549 0.00036090853 -128.35068 0 856600 -128.35068 -128.35068 1.0295654e-09 7.6853527e-09 5.0959595e-09 -9.6926161e-09 -128.35068 0 856613 -128.35068 -128.35068 -1.2085277e-08 -5.2073538e-08 -4.9111606e-08 6.4929311e-08 -128.35068 0 Loop time of 1.47553 on 1 procs for 802 steps with 116 atoms 90.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.350635133 -128.350677641 -128.350677641 Force two-norm initial, final = 0.0914194 2.73515e-10 Force max component initial, final = 0.0892858 1.82456e-10 Final line search alpha, max atom move = 1 1.82456e-10 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2363 | 1.2363 | 1.2363 | 0.0 | 83.78 Neigh | 0.026727 | 0.026727 | 0.026727 | 0.0 | 1.81 Comm | 0.056134 | 0.056134 | 0.056134 | 0.0 | 3.80 Output | 0.00034261 | 0.00034261 | 0.00034261 | 0.0 | 0.02 Modify | 0.0012546 | 0.0012546 | 0.0012546 | 0.0 | 0.09 Other | | 0.1548 | | | 10.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48263 ave 48263 max 48263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48263 Ave neighs/atom = 416.06 Neighbor list builds = 24 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 856613 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 856613 -128.3642 -128.3642 -25.960552 8.4960856 0.093832304 -86.471574 -128.3642 0 856700 -128.36451 -128.36451 0.30322297 0.89105545 0.58011404 -0.56150058 -128.36451 0 856800 -128.36452 -128.36452 -0.39068184 -0.24710415 -0.66646004 -0.25848133 -128.36452 0 856900 -128.36452 -128.36452 0.057148307 0.080022933 0.014324158 0.077097829 -128.36452 0 857000 -128.36452 -128.36452 0.0042636904 0.0028030823 0.0007588062 0.0092291827 -128.36452 0 857100 -128.36452 -128.36452 -0.0017232487 -0.00095746319 -0.0025515859 -0.0016606971 -128.36452 0 857200 -128.36452 -128.36452 -6.4832073e-05 -1.9695935e-05 -6.7056644e-05 -0.00010774364 -128.36452 0 857300 -128.36452 -128.36452 -1.7584691e-06 -1.0906607e-06 -2.5843109e-06 -1.6004357e-06 -128.36452 0 857317 -128.36452 -128.36452 1.2438731e-08 5.2276633e-08 -2.4186616e-08 9.2261767e-09 -128.36452 0 Loop time of 1.44576 on 1 procs for 704 steps with 116 atoms 90.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.364199532 -128.364517685 -128.364517685 Force two-norm initial, final = 0.248766 1.88151e-10 Force max component initial, final = 0.242981 1.46878e-10 Final line search alpha, max atom move = 1 1.46878e-10 Iterations, force evaluations = 704 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0643 | 1.0643 | 1.0643 | 0.0 | 73.62 Neigh | 0.1649 | 0.1649 | 0.1649 | 0.0 | 11.41 Comm | 0.057811 | 0.057811 | 0.057811 | 0.0 | 4.00 Output | 0.00026417 | 0.00026417 | 0.00026417 | 0.0 | 0.02 Modify | 0.0012622 | 0.0012622 | 0.0012622 | 0.0 | 0.09 Other | | 0.1572 | | | 10.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48223 ave 48223 max 48223 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48223 Ave neighs/atom = 415.716 Neighbor list builds = 104 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 857317 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 857317 -128.38659 -128.38659 -45.193238 10.225858 -2.8019884 -143.00358 -128.38659 0 857400 -128.38743 -128.38743 -3.924717 -5.1205098 -5.9047196 -0.74892175 -128.38743 0 857500 -128.38746 -128.38746 5.3630886 9.3345443 4.2659082 2.4888134 -128.38746 0 857600 -128.38746 -128.38746 0.023496481 -0.032292202 0.089731026 0.01305062 -128.38746 0 857700 -128.38746 -128.38746 0.0064988008 0.10914522 -0.080509764 -0.0091390502 -128.38746 0 857800 -128.38746 -128.38746 0.0021348236 0.031786403 -0.052926159 0.027544227 -128.38746 0 857900 -128.38746 -128.38746 -0.0092659783 -0.017480722 -0.011547459 0.0012302458 -128.38746 0 857929 -128.38746 -128.38746 -0.001518056 0.003666189 -0.014643405 0.0064230478 -128.38746 0 Loop time of 1.65541 on 1 procs for 612 steps with 116 atoms 69.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.38659238 -128.387462372 -128.387462372 Force two-norm initial, final = 0.410347 4.65587e-05 Force max component initial, final = 0.401791 4.11361e-05 Final line search alpha, max atom move = 1 4.11361e-05 Iterations, force evaluations = 612 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1894 | 1.1894 | 1.1894 | 0.0 | 71.85 Neigh | 0.19757 | 0.19757 | 0.19757 | 0.0 | 11.93 Comm | 0.091435 | 0.091435 | 0.091435 | 0.0 | 5.52 Output | 0.00023198 | 0.00023198 | 0.00023198 | 0.0 | 0.01 Modify | 0.009604 | 0.009604 | 0.009604 | 0.0 | 0.58 Other | | 0.1672 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48191 ave 48191 max 48191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48191 Ave neighs/atom = 415.44 Neighbor list builds = 120 Dangerous builds = 81 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 857929 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 857929 -128.41816 -128.41816 -59.566186 16.479102 -0.49802254 -194.67964 -128.41816 0 858000 -128.41978 -128.41978 6.7144292 -10.69988 21.263717 9.5794515 -128.41978 0 858100 -128.41982 -128.41982 -0.18908835 0.48367061 -0.23676107 -0.81417459 -128.41982 0 858200 -128.41982 -128.41982 0.023697261 0.061955254 0.049268666 -0.040132137 -128.41982 0 858300 -128.41982 -128.41982 0.0089104606 0.0108478 0.0079117791 0.0079718028 -128.41982 0 858400 -128.41982 -128.41982 -4.667937e-05 -0.00012265895 0.00011511264 -0.00013249179 -128.41982 0 858418 -128.41982 -128.41982 -5.9257405e-05 0.00017214363 5.9127452e-05 -0.0004090433 -128.41982 0 Loop time of 1.7384 on 1 procs for 489 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.418155643 -128.419820468 -128.419820468 Force two-norm initial, final = 0.559249 1.30039e-06 Force max component initial, final = 0.546881 1.14905e-06 Final line search alpha, max atom move = 1 1.14905e-06 Iterations, force evaluations = 489 978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2826 | 1.2826 | 1.2826 | 0.0 | 73.78 Neigh | 0.18436 | 0.18436 | 0.18436 | 0.0 | 10.61 Comm | 0.086499 | 0.086499 | 0.086499 | 0.0 | 4.98 Output | 0.00023198 | 0.00023198 | 0.00023198 | 0.0 | 0.01 Modify | 0.00074625 | 0.00074625 | 0.00074625 | 0.0 | 0.04 Other | | 0.184 | | | 10.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48183 ave 48183 max 48183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48183 Ave neighs/atom = 415.371 Neighbor list builds = 115 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 858418 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 858418 -128.45934 -128.45934 -77.370403 18.08583 -1.5868373 -248.6102 -128.45934 0 858500 -128.462 -128.462 9.3442677 8.8380075 12.399925 6.7948707 -128.462 0 858600 -128.4621 -128.4621 3.1034854 2.3265069 6.0216599 0.96228933 -128.4621 0 858700 -128.46211 -128.46211 -0.28847477 -0.33533804 -0.39226799 -0.13781828 -128.46211 0 858800 -128.46211 -128.46211 0.2448836 -0.084391749 0.13789849 0.68114407 -128.46211 0 858865 -128.46211 -128.46211 -0.0016291154 0.0056424657 0.0015894504 -0.012119262 -128.46211 0 Loop time of 1.21372 on 1 procs for 447 steps with 116 atoms 71.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.459340087 -128.462105487 -128.462105487 Force two-norm initial, final = 0.713406 5.08409e-05 Force max component initial, final = 0.698205 3.40359e-05 Final line search alpha, max atom move = 1 3.40359e-05 Iterations, force evaluations = 447 894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79331 | 0.79331 | 0.79331 | 0.0 | 65.36 Neigh | 0.26204 | 0.26204 | 0.26204 | 0.0 | 21.59 Comm | 0.041463 | 0.041463 | 0.041463 | 0.0 | 3.42 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.01 Modify | 0.00079322 | 0.00079322 | 0.00079322 | 0.0 | 0.07 Other | | 0.116 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48167 ave 48167 max 48167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48167 Ave neighs/atom = 415.233 Neighbor list builds = 158 Dangerous builds = 106 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 858865 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 858865 -128.5107 -128.5107 -94.940186 18.650038 -1.2807775 -302.18982 -128.5107 0 858900 -128.51431 -128.51431 -37.344475 -66.486821 -18.479919 -27.066685 -128.51431 0 859000 -128.5148 -128.5148 0.30217171 -5.0431674 4.7233685 1.2263141 -128.5148 0 859100 -128.51483 -128.51483 -0.031196025 -0.013809664 -0.035424383 -0.044354028 -128.51483 0 859200 -128.51483 -128.51483 -0.18950175 0.062069457 -0.38895279 -0.24162194 -128.51483 0 859300 -128.51483 -128.51483 -0.014627315 -0.070779991 -0.160251 0.18714904 -128.51483 0 859400 -128.51483 -128.51483 -0.0002734209 -0.0002171564 0.00025670305 -0.00085980934 -128.51483 0 859500 -128.51483 -128.51483 -6.7647954e-05 -4.6602554e-05 3.4977254e-05 -0.00019131856 -128.51483 0 859600 -128.51483 -128.51483 -1.179762e-06 1.4174667e-05 -1.1155153e-05 -6.5588e-06 -128.51483 0 859700 -128.51483 -128.51483 -3.426418e-10 1.6968106e-08 -3.2319672e-11 -1.7963712e-08 -128.51483 0 859713 -128.51483 -128.51483 1.3510664e-09 -1.7825758e-09 5.1266635e-09 7.091115e-10 -128.51483 0 Loop time of 1.93899 on 1 procs for 848 steps with 116 atoms 75.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.510697161 -128.514834575 -128.514834575 Force two-norm initial, final = 0.866373 5.08994e-11 Force max component initial, final = 0.848406 1.43882e-11 Final line search alpha, max atom move = 1 1.43882e-11 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5098 | 1.5098 | 1.5098 | 0.0 | 77.86 Neigh | 0.16083 | 0.16083 | 0.16083 | 0.0 | 8.29 Comm | 0.073386 | 0.073386 | 0.073386 | 0.0 | 3.78 Output | 0.00025296 | 0.00025296 | 0.00025296 | 0.0 | 0.01 Modify | 0.0012112 | 0.0012112 | 0.0012112 | 0.0 | 0.06 Other | | 0.1935 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48231 ave 48231 max 48231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48231 Ave neighs/atom = 415.784 Neighbor list builds = 146 Dangerous builds = 105 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 859713 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 859713 -128.57277 -128.57277 -111.441 19.069917 -0.068561287 -353.32435 -128.57277 0 859800 -128.57847 -128.57847 2.7188874 9.0865934 2.9819078 -3.911839 -128.57847 0 859900 -128.57855 -128.57855 -0.68232883 0.10385928 -0.43135088 -1.7194949 -128.57855 0 860000 -128.57855 -128.57855 0.038876699 -0.021116273 0.1063494 0.031396972 -128.57855 0 860081 -128.57855 -128.57855 -0.00031958412 -0.010378544 -0.0048912205 0.014311012 -128.57855 0 Loop time of 1.08472 on 1 procs for 368 steps with 116 atoms 65.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.572766729 -128.578552126 -128.578552126 Force two-norm initial, final = 1.01247 5.15881e-05 Force max component initial, final = 0.991579 4.01629e-05 Final line search alpha, max atom move = 1 4.01629e-05 Iterations, force evaluations = 368 736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78331 | 0.78331 | 0.78331 | 0.0 | 72.21 Neigh | 0.13726 | 0.13726 | 0.13726 | 0.0 | 12.65 Comm | 0.033252 | 0.033252 | 0.033252 | 0.0 | 3.07 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.02 Modify | 0.00065923 | 0.00065923 | 0.00065923 | 0.0 | 0.06 Other | | 0.13 | | | 11.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48303 ave 48303 max 48303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48303 Ave neighs/atom = 416.405 Neighbor list builds = 118 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 860081 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 860081 -128.64603 -128.64603 -128.85614 15.278377 0.21882463 -402.06561 -128.64603 0 860100 -128.65255 -128.65255 8.7138977 -36.513949 26.363607 36.292035 -128.65255 0 860200 -128.65363 -128.65363 -16.667091 -24.65587 -24.862375 -0.48302723 -128.65363 0 860300 -128.65369 -128.65369 0.047032601 -0.063430163 0.05757008 0.14695789 -128.65369 0 860400 -128.65369 -128.65369 -0.060876797 -0.62937699 0.17689787 0.26984873 -128.65369 0 860500 -128.65369 -128.65369 0.12871161 0.18589494 0.15296924 0.047270641 -128.65369 0 860600 -128.65369 -128.65369 -0.014655892 -0.0052382573 -0.0035875049 -0.035141912 -128.65369 0 860700 -128.65369 -128.65369 -0.0058780012 -0.0037692086 -0.0036750826 -0.010189713 -128.65369 0 860800 -128.65369 -128.65369 0.062087531 0.047718174 0.0215077 0.11703672 -128.65369 0 860884 -128.65369 -128.65369 1.1563802e-05 1.4480161e-05 4.923324e-05 -2.9021994e-05 -128.65369 0 Loop time of 1.94904 on 1 procs for 803 steps with 116 atoms 67.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.646028812 -128.653688883 -128.653688883 Force two-norm initial, final = 1.15131 5.93887e-07 Force max component initial, final = 1.12785 1.38043e-07 Final line search alpha, max atom move = 1 1.38043e-07 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3334 | 1.3334 | 1.3334 | 0.0 | 68.42 Neigh | 0.35157 | 0.35157 | 0.35157 | 0.0 | 18.04 Comm | 0.10722 | 0.10722 | 0.10722 | 0.0 | 5.50 Output | 0.00029826 | 0.00029826 | 0.00029826 | 0.0 | 0.02 Modify | 0.0011353 | 0.0011353 | 0.0011353 | 0.0 | 0.06 Other | | 0.1554 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48311 ave 48311 max 48311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48311 Ave neighs/atom = 416.474 Neighbor list builds = 166 Dangerous builds = 118 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 860884 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 860884 -128.73056 -128.73056 -147.99701 5.7692883 1.064097 -450.82442 -128.73056 0 860900 -128.73879 -128.73879 32.922831 2.4952634 82.260911 14.012318 -128.73879 0 861000 -128.74018 -128.74018 -1.4248173 -13.55191 9.6029768 -0.32551845 -128.74018 0 861100 -128.74029 -128.74029 -0.078123352 -0.13590605 -0.23931541 0.14085141 -128.74029 0 861200 -128.74029 -128.74029 0.31087145 0.066518905 0.56311102 0.30298444 -128.74029 0 861300 -128.74029 -128.74029 0.091092907 0.10956719 0.12418487 0.039526666 -128.74029 0 861400 -128.74029 -128.74029 0.032677207 0.04322922 0.056316805 -0.0015144055 -128.74029 0 861500 -128.74029 -128.74029 -0.0015866775 -0.0023801642 -0.0010323289 -0.0013475394 -128.74029 0 861541 -128.74029 -128.74029 0.0095090241 0.0079384426 0.0071107823 0.013477847 -128.74029 0 Loop time of 1.05328 on 1 procs for 657 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.730564487 -128.740289462 -128.740289462 Force two-norm initial, final = 1.28964 4.94126e-05 Force max component initial, final = 1.26397 3.77886e-05 Final line search alpha, max atom move = 1 3.77886e-05 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75567 | 0.75567 | 0.75567 | 0.0 | 71.74 Neigh | 0.15625 | 0.15625 | 0.15625 | 0.0 | 14.83 Comm | 0.043836 | 0.043836 | 0.043836 | 0.0 | 4.16 Output | 0.00020719 | 0.00020719 | 0.00020719 | 0.0 | 0.02 Modify | 0.00077772 | 0.00077772 | 0.00077772 | 0.0 | 0.07 Other | | 0.09654 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48335 ave 48335 max 48335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48335 Ave neighs/atom = 416.681 Neighbor list builds = 162 Dangerous builds = 111 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 861541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 861541 -128.82576 -128.82576 -159.85435 -3.040181 5.5215029 -482.04437 -128.82576 0 861600 -128.83694 -128.83694 -6.2033009 -10.270472 5.3685894 -13.70802 -128.83694 0 861700 -128.83726 -128.83726 15.021381 24.824538 28.435448 -8.1958425 -128.83726 0 861800 -128.8373 -128.8373 -1.6672166 -3.4116772 0.44569212 -2.0356646 -128.8373 0 861900 -128.83731 -128.83731 0.044095701 0.076080289 0.063956127 -0.0077493136 -128.83731 0 862000 -128.83731 -128.83731 -0.03309051 -0.04772049 -0.027671123 -0.023879918 -128.83731 0 862100 -128.83731 -128.83731 0.00050876139 0.0011535308 -0.00079234755 0.001165101 -128.83731 0 862200 -128.83731 -128.83731 3.4256493e-06 2.096461e-06 1.1996167e-05 -3.8156802e-06 -128.83731 0 862208 -128.83731 -128.83731 1.337898e-05 1.400602e-05 1.79027e-05 8.2282186e-06 -128.83731 0 Loop time of 1.51722 on 1 procs for 667 steps with 116 atoms 76.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.825760577 -128.837305326 -128.837305326 Force two-norm initial, final = 1.37947 1.08244e-07 Force max component initial, final = 1.35072 5.0137e-08 Final line search alpha, max atom move = 1 5.0137e-08 Iterations, force evaluations = 667 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93878 | 0.93878 | 0.93878 | 0.0 | 61.88 Neigh | 0.37465 | 0.37465 | 0.37465 | 0.0 | 24.69 Comm | 0.067929 | 0.067929 | 0.067929 | 0.0 | 4.48 Output | 0.00029016 | 0.00029016 | 0.00029016 | 0.0 | 0.02 Modify | 0.0010149 | 0.0010149 | 0.0010149 | 0.0 | 0.07 Other | | 0.1346 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48387 ave 48387 max 48387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48387 Ave neighs/atom = 417.129 Neighbor list builds = 196 Dangerous builds = 129 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 862208 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 862208 -128.92919 -128.92919 -170.26233 -19.435743 11.329675 -502.68091 -128.92919 0 862300 -128.94186 -128.94186 21.371992 37.775242 22.73328 3.6074529 -128.94186 0 862400 -128.94207 -128.94207 -0.0039455748 1.9926021 0.10221482 -2.1066536 -128.94207 0 862500 -128.94208 -128.94208 -0.64910307 -0.44351457 -0.13278147 -1.3710132 -128.94208 0 862600 -128.94209 -128.94209 -0.74141128 -0.41846996 -0.64466629 -1.1610976 -128.94209 0 862700 -128.94209 -128.94209 0.00015281983 0.00012081427 4.6803754e-05 0.00029084145 -128.94209 0 862800 -128.94209 -128.94209 3.4388505e-07 2.1921303e-06 3.0443907e-07 -1.4649142e-06 -128.94209 0 862861 -128.94209 -128.94209 -7.5905416e-08 -9.9837636e-08 -1.2371071e-07 -4.1679005e-09 -128.94209 0 Loop time of 2.11524 on 1 procs for 653 steps with 116 atoms 56.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.929191705 -128.942085562 -128.942085562 Force two-norm initial, final = 1.43986 9.77034e-10 Force max component initial, final = 1.40769 3.46232e-10 Final line search alpha, max atom move = 1 3.46232e-10 Iterations, force evaluations = 653 1306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4832 | 1.4832 | 1.4832 | 0.0 | 70.12 Neigh | 0.36872 | 0.36872 | 0.36872 | 0.0 | 17.43 Comm | 0.052365 | 0.052365 | 0.052365 | 0.0 | 2.48 Output | 0.00022006 | 0.00022006 | 0.00022006 | 0.0 | 0.01 Modify | 0.00097394 | 0.00097394 | 0.00097394 | 0.0 | 0.05 Other | | 0.2097 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48403 ave 48403 max 48403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48403 Ave neighs/atom = 417.267 Neighbor list builds = 178 Dangerous builds = 119 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 862861 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 862861 -129.03631 -129.03631 -171.47227 -38.735452 22.543109 -498.22446 -129.03631 0 862900 -129.04809 -129.04809 -1.9011046 -9.9450616 -0.82221709 5.0639648 -129.04809 0 863000 -129.04913 -129.04913 4.3140835 -0.049678961 5.0130757 7.9788539 -129.04913 0 863100 -129.04919 -129.04919 -0.1543714 -0.082161497 -0.43239062 0.051437916 -129.04919 0 863200 -129.04919 -129.04919 -0.28777998 -1.1177884 -0.036784713 0.29123322 -129.04919 0 863300 -129.04919 -129.04919 -0.079943554 0.31532575 -0.35715299 -0.19800343 -129.04919 0 863400 -129.04919 -129.04919 -0.0095234768 0.0066168634 -0.044574187 0.0093868929 -129.04919 0 863500 -129.04919 -129.04919 -0.00094783502 -0.0017692128 -0.0033592824 0.0022849901 -129.04919 0 863535 -129.04919 -129.04919 0.0036372745 -0.0049412399 0.010438429 0.0054146347 -129.04919 0 Loop time of 1.95183 on 1 procs for 674 steps with 116 atoms 65.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.036310481 -129.049188222 -129.049188222 Force two-norm initial, final = 1.43146 3.597e-05 Force max component initial, final = 1.39432 2.91956e-05 Final line search alpha, max atom move = 1 2.91956e-05 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2293 | 1.2293 | 1.2293 | 0.0 | 62.98 Neigh | 0.40411 | 0.40411 | 0.40411 | 0.0 | 20.70 Comm | 0.11958 | 0.11958 | 0.11958 | 0.0 | 6.13 Output | 0.00033307 | 0.00033307 | 0.00033307 | 0.0 | 0.02 Modify | 0.0011268 | 0.0011268 | 0.0011268 | 0.0 | 0.06 Other | | 0.1974 | | | 10.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48452 ave 48452 max 48452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48452 Ave neighs/atom = 417.69 Neighbor list builds = 188 Dangerous builds = 133 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 863535 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 863535 -129.13849 -129.13849 -161.72882 -64.057436 37.581871 -458.71088 -129.13849 0 863600 -129.14927 -129.14927 -41.765105 -82.224223 -9.3839977 -33.687093 -129.14927 0 863700 -129.14952 -129.14952 -0.018696499 -5.3294358 5.7937776 -0.52043126 -129.14952 0 863800 -129.14955 -129.14955 2.0112135 5.7771435 0.46407194 -0.20757502 -129.14955 0 863900 -129.14955 -129.14955 0.17378914 0.24231585 0.20150939 0.077542182 -129.14955 0 864000 -129.14955 -129.14955 -0.067470085 0.055924334 -0.11331894 -0.14501565 -129.14955 0 864100 -129.14955 -129.14955 0.089638822 -0.033957889 0.22928437 0.073589988 -129.14955 0 864200 -129.14955 -129.14955 -0.069721128 -0.096250122 -0.13450985 0.021596588 -129.14955 0 864300 -129.14955 -129.14955 -0.00019566035 -0.00012387688 -0.0012104138 0.00074730963 -129.14955 0 864348 -129.14955 -129.14955 0.00044342604 0.000438646 0.00044990506 0.00044172707 -129.14955 0 Loop time of 1.56833 on 1 procs for 813 steps with 116 atoms 95.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.138492143 -129.149548343 -129.149548343 Force two-norm initial, final = 1.32928 3.00863e-06 Force max component initial, final = 1.28297 1.2576e-06 Final line search alpha, max atom move = 1 1.2576e-06 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0955 | 1.0955 | 1.0955 | 0.0 | 69.85 Neigh | 0.2385 | 0.2385 | 0.2385 | 0.0 | 15.21 Comm | 0.069354 | 0.069354 | 0.069354 | 0.0 | 4.42 Output | 0.00031114 | 0.00031114 | 0.00031114 | 0.0 | 0.02 Modify | 0.0015025 | 0.0015025 | 0.0015025 | 0.0 | 0.10 Other | | 0.1631 | | | 10.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48516 ave 48516 max 48516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48516 Ave neighs/atom = 418.241 Neighbor list builds = 210 Dangerous builds = 144 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 864348 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 864348 -129.224 -129.224 -132.95877 -89.530803 60.209046 -369.55454 -129.224 0 864400 -129.23075 -129.23075 8.823083 -0.71417395 25.603182 1.5802408 -129.23075 0 864500 -129.23116 -129.23116 -0.98818556 -3.9175373 -0.1707658 1.1237465 -129.23116 0 864600 -129.23118 -129.23118 -0.17489982 0.041215889 0.44969502 -1.0156104 -129.23118 0 864700 -129.23119 -129.23119 0.069022375 0.63441803 -0.12294725 -0.30440366 -129.23119 0 864800 -129.23119 -129.23119 -0.37577599 -0.28371507 -0.4770725 -0.36654041 -129.23119 0 864900 -129.23119 -129.23119 -0.10010224 -0.082570652 -0.099137354 -0.11859872 -129.23119 0 865000 -129.23119 -129.23119 0.025482447 0.0054169294 0.06545501 0.0055754009 -129.23119 0 865100 -129.23119 -129.23119 -0.00087982902 -0.0012245871 -0.010122999 0.0087080992 -129.23119 0 865200 -129.23119 -129.23119 0.0020383703 0.0014604159 0.0014016091 0.0032530859 -129.23119 0 865300 -129.23119 -129.23119 9.0580092e-05 9.8627122e-05 9.9859013e-05 7.325414e-05 -129.23119 0 865400 -129.23119 -129.23119 8.710677e-08 -2.6090462e-07 9.5686613e-07 -4.3464121e-07 -129.23119 0 865500 -129.23119 -129.23119 5.3183584e-10 8.5085855e-09 -3.7662417e-09 -3.1468363e-09 -129.23119 0 865600 -129.23119 -129.23119 -2.0778781e-09 -6.6393038e-09 2.2889927e-09 -1.8833231e-09 -129.23119 0 865658 -129.23119 -129.23119 -5.5794737e-09 -9.1409612e-09 -1.6278737e-09 -5.9695861e-09 -129.23119 0 Loop time of 2.50274 on 1 procs for 1310 steps with 116 atoms 89.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.223995029 -129.231188157 -129.231188157 Force two-norm initial, final = 1.10029 3.30922e-11 Force max component initial, final = 1.03304 2.55421e-11 Final line search alpha, max atom move = 1 2.55421e-11 Iterations, force evaluations = 1310 2620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9169 | 1.9169 | 1.9169 | 0.0 | 76.59 Neigh | 0.18679 | 0.18679 | 0.18679 | 0.0 | 7.46 Comm | 0.095896 | 0.095896 | 0.095896 | 0.0 | 3.83 Output | 0.00056028 | 0.00056028 | 0.00056028 | 0.0 | 0.02 Modify | 0.0022337 | 0.0022337 | 0.0022337 | 0.0 | 0.09 Other | | 0.3003 | | | 12.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48524 ave 48524 max 48524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48524 Ave neighs/atom = 418.31 Neighbor list builds = 180 Dangerous builds = 132 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 865658 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 865658 -129.27981 -129.27981 -90.943687 -117.34239 84.720585 -240.20926 -129.27981 0 865700 -129.28254 -129.28254 10.003843 -4.540747 16.714661 17.837614 -129.28254 0 865800 -129.28274 -129.28274 -12.48656 -6.7693204 -19.061657 -11.628702 -129.28274 0 865900 -129.28275 -129.28275 -1.4922099 -0.48612583 -1.8634362 -2.1270678 -129.28275 0 866000 -129.28275 -129.28275 -0.071800856 0.016451206 0.063923826 -0.2957776 -129.28275 0 866100 -129.28275 -129.28275 0.0026118054 0.055003969 -0.012841446 -0.034327107 -129.28275 0 866200 -129.28275 -129.28275 -0.0042454653 -0.012732563 0.0055119408 -0.0055157735 -129.28275 0 866300 -129.28275 -129.28275 0.011980335 0.015146155 0.0057125595 0.01508229 -129.28275 0 866400 -129.28275 -129.28275 0.0007029893 0.00089552974 0.00052926499 0.00068417317 -129.28275 0 866420 -129.28275 -129.28275 0.00013891106 8.3186689e-05 0.00021359779 0.0001199487 -129.28275 0 Loop time of 1.50526 on 1 procs for 762 steps with 116 atoms 89.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.279810122 -129.282750075 -129.282750075 Force two-norm initial, final = 0.797444 9.10643e-07 Force max component initial, final = 0.671194 5.96551e-07 Final line search alpha, max atom move = 1 5.96551e-07 Iterations, force evaluations = 762 1524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1629 | 1.1629 | 1.1629 | 0.0 | 77.26 Neigh | 0.14029 | 0.14029 | 0.14029 | 0.0 | 9.32 Comm | 0.060284 | 0.060284 | 0.060284 | 0.0 | 4.00 Output | 0.00025392 | 0.00025392 | 0.00025392 | 0.0 | 0.02 Modify | 0.0013802 | 0.0013802 | 0.0013802 | 0.0 | 0.09 Other | | 0.1401 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48548 ave 48548 max 48548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48548 Ave neighs/atom = 418.517 Neighbor list builds = 128 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 866420 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 866420 -129.29868 -129.29868 -28.69354 -122.05991 110.57888 -74.599586 -129.29868 0 866500 -129.29903 -129.29903 1.5520149 6.0194915 0.84499634 -2.2084431 -129.29903 0 866600 -129.29904 -129.29904 -0.41703185 -0.12083282 -0.22999318 -0.90026955 -129.29904 0 866700 -129.29904 -129.29904 0.00096533177 0.012926225 -0.0027254802 -0.0073047491 -129.29904 0 866800 -129.29904 -129.29904 -0.0042344684 0.0015205282 -0.020763409 0.0065394755 -129.29904 0 866900 -129.29904 -129.29904 -0.013566851 -0.036736712 0.017377844 -0.021341684 -129.29904 0 867000 -129.29904 -129.29904 -0.039877351 -0.017174273 -0.065769048 -0.036688731 -129.29904 0 867100 -129.29904 -129.29904 -0.0073410186 -0.023470839 0.0018193439 -0.000371561 -129.29904 0 867200 -129.29904 -129.29904 2.6160583e-06 -3.9404766e-05 4.6249505e-06 4.2627991e-05 -129.29904 0 867300 -129.29904 -129.29904 1.062672e-07 -1.2974422e-06 -9.9404013e-07 2.6102839e-06 -129.29904 0 867400 -129.29904 -129.29904 3.9456754e-08 3.6514076e-08 3.4146499e-08 4.7709688e-08 -129.29904 0 867486 -129.29904 -129.29904 -3.3804515e-10 -1.2908873e-09 -4.5282587e-10 7.2957771e-10 -129.29904 0 Loop time of 1.92022 on 1 procs for 1066 steps with 116 atoms 88.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.298684931 -129.299038816 -129.299038816 Force two-norm initial, final = 0.507281 6.82489e-12 Force max component initial, final = 0.34097 3.60659e-12 Final line search alpha, max atom move = 1 3.60659e-12 Iterations, force evaluations = 1066 2132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5203 | 1.5203 | 1.5203 | 0.0 | 79.17 Neigh | 0.062068 | 0.062068 | 0.062068 | 0.0 | 3.23 Comm | 0.086644 | 0.086644 | 0.086644 | 0.0 | 4.51 Output | 0.00039887 | 0.00039887 | 0.00039887 | 0.0 | 0.02 Modify | 0.001781 | 0.001781 | 0.001781 | 0.0 | 0.09 Other | | 0.249 | | | 12.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48544 ave 48544 max 48544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48544 Ave neighs/atom = 418.483 Neighbor list builds = 58 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 867486 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 867486 -129.28374 -129.28374 26.506913 -120.07575 126.21885 73.377643 -129.28374 0 867500 -129.28403 -129.28403 -0.050335912 3.8687405 -1.6979091 -2.3218391 -129.28403 0 867600 -129.28408 -129.28408 -0.25081347 -1.664443 -1.6814324 2.593435 -129.28408 0 867700 -129.28408 -129.28408 0.023437778 -0.027920414 0.074406324 0.023827424 -129.28408 0 867800 -129.28408 -129.28408 0.0053373802 0.004039811 0.0014521806 0.010520149 -129.28408 0 867879 -129.28408 -129.28408 -0.001793722 -0.0042997845 -0.0065098749 0.0054284935 -129.28408 0 Loop time of 0.72421 on 1 procs for 393 steps with 116 atoms 92.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.283740295 -129.284082029 -129.284082029 Force two-norm initial, final = 0.530065 3.94384e-05 Force max component initial, final = 0.35256 1.81806e-05 Final line search alpha, max atom move = 1 1.81806e-05 Iterations, force evaluations = 393 786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54873 | 0.54873 | 0.54873 | 0.0 | 75.77 Neigh | 0.064733 | 0.064733 | 0.064733 | 0.0 | 8.94 Comm | 0.028592 | 0.028592 | 0.028592 | 0.0 | 3.95 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.02 Modify | 0.00064969 | 0.00064969 | 0.00064969 | 0.0 | 0.09 Other | | 0.08136 | | | 11.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48560 ave 48560 max 48560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48560 Ave neighs/atom = 418.621 Neighbor list builds = 62 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 867879 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 867879 -129.2469 -129.2469 68.343094 -106.58752 132.37866 179.23814 -129.2469 0 867900 -129.24821 -129.24821 3.453737 4.3589847 4.0572394 1.9449869 -129.24821 0 868000 -129.24841 -129.24841 -1.1406083 -3.6217138 -0.74180195 0.94169077 -129.24841 0 868100 -129.24842 -129.24842 0.030574726 -0.0083303198 0.12474103 -0.024686532 -129.24842 0 868200 -129.24842 -129.24842 -0.051229735 -0.059501422 -0.079303745 -0.014884038 -129.24842 0 868300 -129.24842 -129.24842 -0.0025710122 -0.0054445787 0.0015284492 -0.003796907 -129.24842 0 868400 -129.24842 -129.24842 -0.0035824647 -0.023763522 0.0011056235 0.011910504 -129.24842 0 868500 -129.24842 -129.24842 -0.014221978 0.00050868514 -0.01801997 -0.025154649 -129.24842 0 868600 -129.24842 -129.24842 -0.0018483864 -0.0034890563 -0.005843119 0.0037870163 -129.24842 0 868700 -129.24842 -129.24842 0.00019187738 0.0031341245 -0.00010398013 -0.0024545122 -129.24842 0 868800 -129.24842 -129.24842 1.4170091e-05 1.430716e-05 1.333597e-05 1.4867145e-05 -129.24842 0 868872 -129.24842 -129.24842 2.2456396e-07 -1.9033218e-06 2.8725198e-07 2.2897617e-06 -129.24842 0 Loop time of 2.01516 on 1 procs for 993 steps with 116 atoms 81.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.246901817 -129.248422635 -129.248422635 Force two-norm initial, final = 0.699054 1.12311e-08 Force max component initial, final = 0.50069 6.396e-09 Final line search alpha, max atom move = 1 6.396e-09 Iterations, force evaluations = 993 1986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5549 | 1.5549 | 1.5549 | 0.0 | 77.16 Neigh | 0.11624 | 0.11624 | 0.11624 | 0.0 | 5.77 Comm | 0.1118 | 0.1118 | 0.1118 | 0.0 | 5.55 Output | 0.0004077 | 0.0004077 | 0.0004077 | 0.0 | 0.02 Modify | 0.0017591 | 0.0017591 | 0.0017591 | 0.0 | 0.09 Other | | 0.23 | | | 11.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48576 ave 48576 max 48576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48576 Ave neighs/atom = 418.759 Neighbor list builds = 84 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 868872 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 868872 -129.20113 -129.20113 87.797481 -88.588734 121.03852 230.94266 -129.20113 0 868900 -129.2033 -129.2033 -2.2945319 -2.9149606 -6.0415751 2.07294 -129.2033 0 869000 -129.20349 -129.20349 -0.66545527 -5.8717078 1.3438423 2.5314996 -129.20349 0 869100 -129.20351 -129.20351 0.17877751 -0.36504294 2.3214319 -1.4200564 -129.20351 0 869200 -129.20351 -129.20351 -0.030504734 -0.26828924 0.12916192 0.047613118 -129.20351 0 869300 -129.20351 -129.20351 -0.0048853968 0.0089222802 0.00017028058 -0.023748751 -129.20351 0 869400 -129.20351 -129.20351 -0.057449342 -0.070120688 -0.081084932 -0.021142406 -129.20351 0 869500 -129.20351 -129.20351 0.018525105 0.025183425 0.011527453 0.018864436 -129.20351 0 869600 -129.20351 -129.20351 0.00062298635 0.0038415289 -0.0048660507 0.0028934808 -129.20351 0 869700 -129.20351 -129.20351 8.2971108e-06 6.5396271e-05 -1.3410717e-05 -2.7094222e-05 -129.20351 0 869800 -129.20351 -129.20351 2.6561103e-07 6.8910587e-07 5.563145e-07 -4.4858728e-07 -129.20351 0 869863 -129.20351 -129.20351 1.1003229e-07 9.7641413e-08 1.3336552e-07 9.9089933e-08 -129.20351 0 Loop time of 2.10122 on 1 procs for 991 steps with 116 atoms 84.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.201127523 -129.20351479 -129.20351479 Force two-norm initial, final = 0.782552 6.14731e-10 Force max component initial, final = 0.64524 3.72655e-10 Final line search alpha, max atom move = 1 3.72655e-10 Iterations, force evaluations = 991 1982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6198 | 1.6198 | 1.6198 | 0.0 | 77.09 Neigh | 0.16654 | 0.16654 | 0.16654 | 0.0 | 7.93 Comm | 0.10908 | 0.10908 | 0.10908 | 0.0 | 5.19 Output | 0.00033879 | 0.00033879 | 0.00033879 | 0.0 | 0.02 Modify | 0.0018046 | 0.0018046 | 0.0018046 | 0.0 | 0.09 Other | | 0.2037 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48520 ave 48520 max 48520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48520 Ave neighs/atom = 418.276 Neighbor list builds = 154 Dangerous builds = 101 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 869863 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 869863 -129.15567 -129.15567 87.406673 -74.880817 102.382 234.71884 -129.15567 0 869900 -129.15789 -129.15789 -11.942187 -17.34483 -15.957886 -2.5238454 -129.15789 0 870000 -129.15808 -129.15808 0.09882222 0.072460472 0.89768744 -0.67368125 -129.15808 0 870100 -129.15808 -129.15808 -0.022210537 -0.99699379 0.41507864 0.51528354 -129.15808 0 870200 -129.15808 -129.15808 0.0084175835 -0.0014886369 0.017746897 0.0089944905 -129.15808 0 870300 -129.15808 -129.15808 9.921672e-05 0.0017241272 0.0019712665 -0.0033977435 -129.15808 0 870400 -129.15808 -129.15808 4.5139259e-06 4.2370188e-06 4.35321e-06 4.9515489e-06 -129.15808 0 870500 -129.15808 -129.15808 4.5215874e-08 -4.9360055e-07 2.3220152e-07 3.9704665e-07 -129.15808 0 Loop time of 1.30975 on 1 procs for 637 steps with 116 atoms 88.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.155671706 -129.158082943 -129.158082943 Force two-norm initial, final = 0.759528 1.88837e-09 Force max component initial, final = 0.655946 1.37994e-09 Final line search alpha, max atom move = 1 1.37994e-09 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96883 | 0.96883 | 0.96883 | 0.0 | 73.97 Neigh | 0.1458 | 0.1458 | 0.1458 | 0.0 | 11.13 Comm | 0.07134 | 0.07134 | 0.07134 | 0.0 | 5.45 Output | 0.00029492 | 0.00029492 | 0.00029492 | 0.0 | 0.02 Modify | 0.0012758 | 0.0012758 | 0.0012758 | 0.0 | 0.10 Other | | 0.1222 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48480 ave 48480 max 48480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48480 Ave neighs/atom = 417.931 Neighbor list builds = 104 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 870500 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 870500 -129.11592 -129.11592 78.3299 -56.768823 83.937578 207.82094 -129.11592 0 870600 -129.11779 -129.11779 0.53032808 0.31310573 0.26770758 1.0101709 -129.11779 0 870700 -129.11782 -129.11782 -0.053253368 -0.1514979 0.095978579 -0.10424078 -129.11782 0 870800 -129.11782 -129.11782 -0.13606572 -0.29934443 0.049564208 -0.15841692 -129.11782 0 870900 -129.11782 -129.11782 -0.005175023 0.022364151 -0.024411232 -0.013477988 -129.11782 0 871000 -129.11782 -129.11782 -0.0061772468 -0.0034025433 -0.0087286015 -0.0064005955 -129.11782 0 871046 -129.11782 -129.11782 -0.0002780452 -0.00068417985 -0.00010973905 -4.0216711e-05 -129.11782 0 Loop time of 0.979183 on 1 procs for 546 steps with 116 atoms 98.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.115919142 -129.117816469 -129.117816469 Force two-norm initial, final = 0.658876 1.94604e-06 Force max component initial, final = 0.580915 1.91306e-06 Final line search alpha, max atom move = 1 1.91306e-06 Iterations, force evaluations = 546 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72542 | 0.72542 | 0.72542 | 0.0 | 74.08 Neigh | 0.11461 | 0.11461 | 0.11461 | 0.0 | 11.70 Comm | 0.042328 | 0.042328 | 0.042328 | 0.0 | 4.32 Output | 0.0001862 | 0.0001862 | 0.0001862 | 0.0 | 0.02 Modify | 0.00093293 | 0.00093293 | 0.00093293 | 0.0 | 0.10 Other | | 0.0957 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48488 ave 48488 max 48488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48488 Ave neighs/atom = 418 Neighbor list builds = 110 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 871046 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 871046 -129.08479 -129.08479 60.371436 -42.107923 60.557806 162.66442 -129.08479 0 871100 -129.08591 -129.08591 6.0435366 -1.6422582 5.0221507 14.750717 -129.08591 0 871200 -129.08597 -129.08597 -0.041370266 0.029943427 0.042910799 -0.19696502 -129.08597 0 871300 -129.08597 -129.08597 -0.034047775 -0.046585966 0.10048724 -0.1560446 -129.08597 0 871400 -129.08597 -129.08597 -0.072981848 -0.1442939 0.12155562 -0.19620727 -129.08597 0 871500 -129.08597 -129.08597 -0.018467794 -0.039279313 -0.016276444 0.00015237408 -129.08597 0 871600 -129.08597 -129.08597 -0.026321733 -0.0097158381 0.00063801972 -0.06988738 -129.08597 0 871700 -129.08597 -129.08597 -0.035792194 -0.028715099 -0.049232679 -0.029428804 -129.08597 0 871800 -129.08597 -129.08597 0.0047061045 -0.0030867722 0.039521565 -0.022316479 -129.08597 0 871900 -129.08597 -129.08597 0.0003377075 0.00022918653 0.00045182063 0.00033211534 -129.08597 0 872000 -129.08597 -129.08597 8.4283958e-06 1.0168194e-05 -1.4749873e-05 2.9866867e-05 -129.08597 0 872100 -129.08597 -129.08597 7.83999e-07 -1.363998e-06 -1.7441014e-06 5.4600965e-06 -129.08597 0 872173 -129.08597 -129.08597 3.1106182e-09 -1.4879773e-08 1.3537127e-08 1.0674501e-08 -129.08597 0 Loop time of 2.19132 on 1 procs for 1127 steps with 116 atoms 86.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.084794531 -129.085972118 -129.085972118 Force two-norm initial, final = 0.50938 1.12498e-10 Force max component initial, final = 0.45479 4.16117e-11 Final line search alpha, max atom move = 1 4.16117e-11 Iterations, force evaluations = 1127 2254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.719 | 1.719 | 1.719 | 0.0 | 78.45 Neigh | 0.10722 | 0.10722 | 0.10722 | 0.0 | 4.89 Comm | 0.083618 | 0.083618 | 0.083618 | 0.0 | 3.82 Output | 0.00040436 | 0.00040436 | 0.00040436 | 0.0 | 0.02 Modify | 0.0021152 | 0.0021152 | 0.0021152 | 0.0 | 0.10 Other | | 0.2789 | | | 12.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48504 ave 48504 max 48504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48504 Ave neighs/atom = 418.138 Neighbor list builds = 98 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 872173 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 872173 -129.06385 -129.06385 41.527949 -25.793813 39.574255 110.8034 -129.06385 0 872200 -129.06435 -129.06435 -6.0425234 -11.737102 -4.6733611 -1.7171069 -129.06435 0 872300 -129.0644 -129.0644 -0.56920169 -0.62299182 -0.65976448 -0.42484876 -129.0644 0 872400 -129.0644 -129.0644 -0.043357696 -0.052565345 -0.021130026 -0.056377715 -129.0644 0 872500 -129.0644 -129.0644 0.0052413309 0.0013792598 0.0062089889 0.0081357438 -129.0644 0 872594 -129.0644 -129.0644 -3.9862854e-06 -3.1580353e-05 -2.5199387e-05 4.4820884e-05 -129.0644 0 Loop time of 0.829429 on 1 procs for 421 steps with 116 atoms 87.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.063850472 -129.064398161 -129.064398161 Force two-norm initial, final = 0.343581 3.8032e-07 Force max component initial, final = 0.309846 1.25334e-07 Final line search alpha, max atom move = 1 1.25334e-07 Iterations, force evaluations = 421 842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62637 | 0.62637 | 0.62637 | 0.0 | 75.52 Neigh | 0.086045 | 0.086045 | 0.086045 | 0.0 | 10.37 Comm | 0.043377 | 0.043377 | 0.043377 | 0.0 | 5.23 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.02 Modify | 0.00059772 | 0.00059772 | 0.00059772 | 0.0 | 0.07 Other | | 0.07287 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48544 ave 48544 max 48544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48544 Ave neighs/atom = 418.483 Neighbor list builds = 84 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 872594 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 872594 -129.05392 -129.05392 19.993281 -13.777307 19.651227 54.105922 -129.05392 0 872600 -129.054 -129.054 -11.349471 -34.590201 -1.1292981 1.6710852 -129.054 0 872700 -129.05404 -129.05404 -1.347512 -1.1449777 -1.2188306 -1.6787277 -129.05404 0 872800 -129.05405 -129.05405 -0.039783806 -0.060701523 -0.033552099 -0.025097796 -129.05405 0 872900 -129.05405 -129.05405 0.0044165065 0.0069564778 -3.7830929e-05 0.0063308727 -129.05405 0 873000 -129.05405 -129.05405 5.9100966e-07 -1.074594e-05 -7.1419253e-06 1.9660894e-05 -129.05405 0 873100 -129.05405 -129.05405 -1.6285375e-09 1.4952622e-09 3.414481e-09 -9.7953556e-09 -129.05405 0 873124 -129.05405 -129.05405 -5.3039992e-09 -5.8630652e-09 -5.385551e-09 -4.6633813e-09 -129.05405 0 Loop time of 0.888883 on 1 procs for 530 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.053917882 -129.054047613 -129.054047613 Force two-norm initial, final = 0.168734 3.27683e-11 Force max component initial, final = 0.151318 1.63985e-11 Final line search alpha, max atom move = 1 1.63985e-11 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68354 | 0.68354 | 0.68354 | 0.0 | 76.90 Neigh | 0.071794 | 0.071794 | 0.071794 | 0.0 | 8.08 Comm | 0.036588 | 0.036588 | 0.036588 | 0.0 | 4.12 Output | 0.00029802 | 0.00029802 | 0.00029802 | 0.0 | 0.03 Modify | 0.00075245 | 0.00075245 | 0.00075245 | 0.0 | 0.08 Other | | 0.09591 | | | 10.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48496 ave 48496 max 48496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48496 Ave neighs/atom = 418.069 Neighbor list builds = 68 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 873124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 873124 -129.05513 -129.05513 -2.4737036 -0.27339404 -1.9549346 -5.1927822 -129.05513 0 873200 -129.05513 -129.05513 0.0070079436 0.0073047462 0.00274227 0.010976815 -129.05513 0 873300 -129.05513 -129.05513 -0.0009166586 -0.0022331849 -0.0046938129 0.0041770219 -129.05513 0 873332 -129.05513 -129.05513 0.014543386 0.017813865 0.0050516224 0.020764671 -129.05513 0 Loop time of 0.342655 on 1 procs for 208 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.055129817 -129.055130847 -129.055130847 Force two-norm initial, final = 0.0157779 7.89543e-05 Force max component initial, final = 0.0145235 5.8076e-05 Final line search alpha, max atom move = 1 5.8076e-05 Iterations, force evaluations = 208 416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2824 | 0.2824 | 0.2824 | 0.0 | 82.41 Neigh | 0.002521 | 0.002521 | 0.002521 | 0.0 | 0.74 Comm | 0.016762 | 0.016762 | 0.016762 | 0.0 | 4.89 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.03 Modify | 0.00045323 | 0.00045323 | 0.00045323 | 0.0 | 0.13 Other | | 0.04042 | | | 11.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48592 ave 48592 max 48592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48592 Ave neighs/atom = 418.897 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 873332 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 873332 -129.06749 -129.06749 -23.646021 13.208602 -21.607861 -62.538804 -129.06749 0 873400 -129.06766 -129.06766 0.54846204 1.5089307 0.0087582146 0.12769725 -129.06766 0 873500 -129.06766 -129.06766 -0.041848003 -0.044985067 -0.035784636 -0.044774306 -129.06766 0 873600 -129.06766 -129.06766 -0.025178984 -0.021492479 -0.037574983 -0.016469491 -129.06766 0 873700 -129.06766 -129.06766 0.0045289958 0.021999475 0.032694317 -0.041106804 -129.06766 0 873800 -129.06766 -129.06766 -4.9238656e-05 0.00022184978 0.00087467506 -0.0012442408 -129.06766 0 873900 -129.06766 -129.06766 -2.2325951e-06 -1.9351785e-07 -4.7361166e-06 -1.7681508e-06 -129.06766 0 874000 -129.06766 -129.06766 -1.4513732e-08 1.0737027e-08 -4.0862539e-08 -1.3415684e-08 -129.06766 0 874100 -129.06766 -129.06766 -1.9912232e-10 3.3669545e-10 -1.0493419e-09 1.1527954e-10 -129.06766 0 874107 -129.06766 -129.06766 2.2704466e-10 4.507508e-11 4.8527188e-11 5.8753171e-10 -129.06766 0 Loop time of 1.2555 on 1 procs for 775 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.067488512 -129.067663605 -129.067663605 Force two-norm initial, final = 0.19233 1.9499e-12 Force max component initial, final = 0.174912 1.64325e-12 Final line search alpha, max atom move = 1 1.64325e-12 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99799 | 0.99799 | 0.99799 | 0.0 | 79.49 Neigh | 0.064107 | 0.064107 | 0.064107 | 0.0 | 5.11 Comm | 0.054703 | 0.054703 | 0.054703 | 0.0 | 4.36 Output | 0.00040722 | 0.00040722 | 0.00040722 | 0.0 | 0.03 Modify | 0.0012572 | 0.0012572 | 0.0012572 | 0.0 | 0.10 Other | | 0.137 | | | 10.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48597 ave 48597 max 48597 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48597 Ave neighs/atom = 418.94 Neighbor list builds = 56 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 874107 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 874107 -129.09064 -129.09064 -40.527432 31.625442 -40.194314 -113.01342 -129.09064 0 874200 -129.09124 -129.09124 -0.921228 0.39063433 -3.1354858 -0.018832556 -129.09124 0 874300 -129.09125 -129.09125 0.035917564 0.019337032 0.053406563 0.035009097 -129.09125 0 874361 -129.09125 -129.09125 -0.011656287 0.0025176843 -0.028863485 -0.0086230601 -129.09125 0 Loop time of 0.48421 on 1 procs for 254 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.090644465 -129.091250723 -129.091250723 Force two-norm initial, final = 0.353741 8.66585e-05 Force max component initial, final = 0.316059 8.07128e-05 Final line search alpha, max atom move = 1 8.07128e-05 Iterations, force evaluations = 254 508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33507 | 0.33507 | 0.33507 | 0.0 | 69.20 Neigh | 0.079931 | 0.079931 | 0.079931 | 0.0 | 16.51 Comm | 0.02193 | 0.02193 | 0.02193 | 0.0 | 4.53 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.02 Modify | 0.00039601 | 0.00039601 | 0.00039601 | 0.0 | 0.08 Other | | 0.04676 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48581 ave 48581 max 48581 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48581 Ave neighs/atom = 418.802 Neighbor list builds = 74 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 874361 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 874361 -129.12371 -129.12371 -60.272037 40.077762 -59.686113 -161.20776 -129.12371 0 874400 -129.12485 -129.12485 2.949862 -1.2807072 10.628259 -0.49796565 -129.12485 0 874500 -129.12494 -129.12494 0.50524848 -5.4161343 -1.5195386 8.4514184 -129.12494 0 874600 -129.12495 -129.12495 0.11359056 0.91001872 0.084808059 -0.65405511 -129.12495 0 874700 -129.12495 -129.12495 0.016122038 0.035544088 -0.12647576 0.13929778 -129.12495 0 874800 -129.12495 -129.12495 0.02281378 0.0069093648 0.044667016 0.016864958 -129.12495 0 874900 -129.12495 -129.12495 0.0020628845 0.0023122436 0.0029715909 0.00090481898 -129.12495 0 875000 -129.12495 -129.12495 9.9018392e-05 0.00055431004 -0.0001232734 -0.00013398146 -129.12495 0 875100 -129.12495 -129.12495 -4.3170133e-08 -6.6139926e-08 -6.0404206e-08 -2.9662686e-09 -129.12495 0 875200 -129.12495 -129.12495 3.669052e-10 1.1514213e-09 -1.4642362e-09 1.4135304e-09 -129.12495 0 875204 -129.12495 -129.12495 -6.3624955e-10 -9.6797217e-10 -8.1124107e-10 -1.2953542e-10 -129.12495 0 Loop time of 1.41757 on 1 procs for 843 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.123708666 -129.124946808 -129.124946808 Force two-norm initial, final = 0.503205 5.4922e-12 Force max component initial, final = 0.450786 2.70608e-12 Final line search alpha, max atom move = 1 2.70608e-12 Iterations, force evaluations = 843 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0801 | 1.0801 | 1.0801 | 0.0 | 76.19 Neigh | 0.11959 | 0.11959 | 0.11959 | 0.0 | 8.44 Comm | 0.065819 | 0.065819 | 0.065819 | 0.0 | 4.64 Output | 0.00036764 | 0.00036764 | 0.00036764 | 0.0 | 0.03 Modify | 0.0015361 | 0.0015361 | 0.0015361 | 0.0 | 0.11 Other | | 0.1502 | | | 10.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48581 ave 48581 max 48581 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48581 Ave neighs/atom = 418.802 Neighbor list builds = 112 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 875204 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 875204 -129.16481 -129.16481 -72.255127 55.57704 -77.401866 -194.94056 -129.16481 0 875300 -129.16665 -129.16665 -2.7329726 -7.6267523 5.5708907 -6.143056 -129.16665 0 875400 -129.16669 -129.16669 0.40886909 0.42824959 0.062190237 0.73616746 -129.16669 0 875500 -129.16669 -129.16669 -0.0056235019 -0.0059560914 -0.0045814831 -0.0063329312 -129.16669 0 875600 -129.16669 -129.16669 -3.5715246e-05 3.4208895e-05 -2.8900039e-05 -0.00011245459 -129.16669 0 875700 -129.16669 -129.16669 -3.3535372e-05 0.00033878794 6.5314021e-05 -0.00050470807 -129.16669 0 875800 -129.16669 -129.16669 -1.5582474e-07 1.3248776e-06 -1.130804e-06 -6.6154775e-07 -129.16669 0 875900 -129.16669 -129.16669 -7.6360048e-07 -8.8946036e-07 -5.187753e-07 -8.8256579e-07 -129.16669 0 876000 -129.16669 -129.16669 -5.2960093e-09 1.0377225e-08 -3.5470508e-08 9.2052552e-09 -129.16669 0 876032 -129.16669 -129.16669 -1.4761408e-09 4.5227744e-10 -3.5661403e-09 -1.3145594e-09 -129.16669 0 Loop time of 1.4872 on 1 procs for 828 steps with 116 atoms 96.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.164812704 -129.166686353 -129.166686353 Force two-norm initial, final = 0.618425 1.19143e-11 Force max component initial, final = 0.545013 9.96859e-12 Final line search alpha, max atom move = 1 9.96859e-12 Iterations, force evaluations = 828 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.145 | 1.145 | 1.145 | 0.0 | 76.99 Neigh | 0.12059 | 0.12059 | 0.12059 | 0.0 | 8.11 Comm | 0.064862 | 0.064862 | 0.064862 | 0.0 | 4.36 Output | 0.00033665 | 0.00033665 | 0.00033665 | 0.0 | 0.02 Modify | 0.0014262 | 0.0014262 | 0.0014262 | 0.0 | 0.10 Other | | 0.1549 | | | 10.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48557 ave 48557 max 48557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48557 Ave neighs/atom = 418.595 Neighbor list builds = 112 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 876032 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 876032 -129.21055 -129.21055 -80.379086 69.973741 -94.69251 -216.41849 -129.21055 0 876100 -129.21279 -129.21279 2.9283093 -3.8681793 7.5022481 5.1508592 -129.21279 0 876200 -129.21284 -129.21284 -0.051626554 1.7472782 0.24754217 -2.1497 -129.21284 0 876300 -129.21285 -129.21285 -0.18712876 -0.16286635 0.15658443 -0.55510437 -129.21285 0 876400 -129.21285 -129.21285 0.070698456 0.69314075 0.27513694 -0.75618232 -129.21285 0 876500 -129.21285 -129.21285 -0.002686244 -0.0092464593 -0.001531351 0.0027190784 -129.21285 0 876600 -129.21285 -129.21285 0.002767192 0.0068035312 0.0051999015 -0.0037018567 -129.21285 0 876700 -129.21285 -129.21285 -2.113991e-05 -1.6941736e-05 -3.334547e-05 -1.3132525e-05 -129.21285 0 876800 -129.21285 -129.21285 -5.072926e-07 -4.4232265e-07 -5.7011848e-07 -5.0943666e-07 -129.21285 0 876846 -129.21285 -129.21285 -5.752875e-09 -6.3577166e-09 -7.8317152e-09 -3.0691932e-09 -129.21285 0 Loop time of 1.44887 on 1 procs for 814 steps with 116 atoms 91.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.210546582 -129.212846734 -129.212846734 Force two-norm initial, final = 0.701234 3.37898e-11 Force max component initial, final = 0.604929 2.18878e-11 Final line search alpha, max atom move = 1 2.18878e-11 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1227 | 1.1227 | 1.1227 | 0.0 | 77.48 Neigh | 0.10172 | 0.10172 | 0.10172 | 0.0 | 7.02 Comm | 0.071006 | 0.071006 | 0.071006 | 0.0 | 4.90 Output | 0.00036097 | 0.00036097 | 0.00036097 | 0.0 | 0.02 Modify | 0.0014153 | 0.0014153 | 0.0014153 | 0.0 | 0.10 Other | | 0.1517 | | | 10.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48581 ave 48581 max 48581 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48581 Ave neighs/atom = 418.802 Neighbor list builds = 86 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 876846 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 876846 -129.25518 -129.25518 -77.21212 85.287833 -109.7454 -207.17879 -129.25518 0 876900 -129.25722 -129.25722 -5.448346 1.0889474 -2.3376467 -15.096339 -129.25722 0 877000 -129.25732 -129.25732 0.0078830345 -0.48578725 0.2862732 0.22316316 -129.25732 0 877100 -129.25732 -129.25732 0.10000269 0.045510697 0.0069634123 0.24753396 -129.25732 0 877200 -129.25733 -129.25733 0.070306814 0.11967334 0.075321205 0.015925894 -129.25733 0 877300 -129.25733 -129.25733 0.0066491478 -0.11648157 0.082832368 0.053596643 -129.25733 0 877400 -129.25733 -129.25733 0.00031620415 0.00024950719 0.00013714635 0.0005619589 -129.25733 0 877500 -129.25733 -129.25733 0.0005761824 0.00046196248 0.00012214154 0.0011444432 -129.25733 0 877600 -129.25733 -129.25733 -2.5797144e-05 9.2630674e-05 -0.00018249073 1.2468629e-05 -129.25733 0 877700 -129.25733 -129.25733 1.8352517e-09 2.5891935e-09 3.3303317e-09 -4.1377017e-10 -129.25733 0 877711 -129.25733 -129.25733 -4.8108317e-09 -8.3214123e-09 2.1912439e-09 -8.3023266e-09 -129.25733 0 Loop time of 1.51489 on 1 procs for 865 steps with 116 atoms 91.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.255177471 -129.257325116 -129.257325116 Force two-norm initial, final = 0.708718 3.53002e-11 Force max component initial, final = 0.578964 2.32444e-11 Final line search alpha, max atom move = 1 2.32444e-11 Iterations, force evaluations = 865 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1812 | 1.1812 | 1.1812 | 0.0 | 77.98 Neigh | 0.11472 | 0.11472 | 0.11472 | 0.0 | 7.57 Comm | 0.061215 | 0.061215 | 0.061215 | 0.0 | 4.04 Output | 0.00029421 | 0.00029421 | 0.00029421 | 0.0 | 0.02 Modify | 0.001395 | 0.001395 | 0.001395 | 0.0 | 0.09 Other | | 0.156 | | | 10.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48621 ave 48621 max 48621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48621 Ave neighs/atom = 419.147 Neighbor list builds = 114 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 877711 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 877711 -129.28948 -129.28948 -56.978283 102.60495 -119.72184 -153.81796 -129.28948 0 877800 -129.29072 -129.29072 -4.0690894 -13.886405 6.2787874 -4.5996508 -129.29072 0 877900 -129.29074 -129.29074 -0.18149418 -0.45064153 0.073530974 -0.16737198 -129.29074 0 878000 -129.29074 -129.29074 0.11769815 0.34122194 -0.30199669 0.3138692 -129.29074 0 878100 -129.29074 -129.29074 0.014379732 -0.14019168 0.11215273 0.071178145 -129.29074 0 878200 -129.29074 -129.29074 -0.015088838 -0.040265717 -0.03712806 0.032127262 -129.29074 0 878300 -129.29074 -129.29074 -0.02212549 -0.066381866 0.007170573 -0.007165177 -129.29074 0 878400 -129.29074 -129.29074 -0.0089733792 -0.040804898 0.020108427 -0.0062236665 -129.29074 0 878500 -129.29074 -129.29074 -0.00073194803 -0.0013452735 -0.0013828026 0.00053223194 -129.29074 0 878600 -129.29074 -129.29074 -0.00039212708 -0.00044200476 -0.00028627657 -0.0004480999 -129.29074 0 878666 -129.29074 -129.29074 -1.923374e-06 -4.211625e-06 -1.4749539e-05 1.3191042e-05 -129.29074 0 Loop time of 1.82664 on 1 procs for 955 steps with 116 atoms 88.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.289481202 -129.290739719 -129.290739719 Force two-norm initial, final = 0.622995 6.95206e-08 Force max component initial, final = 0.42975 4.121e-08 Final line search alpha, max atom move = 1 4.121e-08 Iterations, force evaluations = 955 1910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4696 | 1.4696 | 1.4696 | 0.0 | 80.45 Neigh | 0.090959 | 0.090959 | 0.090959 | 0.0 | 4.98 Comm | 0.072902 | 0.072902 | 0.072902 | 0.0 | 3.99 Output | 0.00031567 | 0.00031567 | 0.00031567 | 0.0 | 0.02 Modify | 0.0017662 | 0.0017662 | 0.0017662 | 0.0 | 0.10 Other | | 0.1911 | | | 10.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48621 ave 48621 max 48621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48621 Ave neighs/atom = 419.147 Neighbor list builds = 72 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 878666 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 878666 -129.30139 -129.30139 -18.33624 118.05154 -121.50017 -51.560084 -129.30139 0 878700 -129.30159 -129.30159 0.093262863 -7.3650278 1.3024235 6.3423928 -129.30159 0 878800 -129.30161 -129.30161 -0.055890029 0.34231661 -0.27555141 -0.23443529 -129.30161 0 878900 -129.30161 -129.30161 -0.11097231 -0.36349107 0.053893106 -0.023318967 -129.30161 0 879000 -129.30161 -129.30161 0.13975402 0.31307842 -0.0046791447 0.11086277 -129.30161 0 879100 -129.30161 -129.30161 -0.015973474 -0.048762621 -0.033388089 0.034230287 -129.30161 0 879200 -129.30161 -129.30161 6.2737008e-05 0.00016274481 0.00015602241 -0.0001305562 -129.30161 0 879288 -129.30161 -129.30161 -1.4489559e-05 -2.5494695e-05 -2.9388109e-05 1.1414127e-05 -129.30161 0 Loop time of 1.39303 on 1 procs for 622 steps with 116 atoms 79.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.301389617 -129.301606893 -129.301606893 Force two-norm initial, final = 0.495735 1.15475e-07 Force max component initial, final = 0.339403 8.21095e-08 Final line search alpha, max atom move = 1 8.21095e-08 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1272 | 1.1272 | 1.1272 | 0.0 | 80.92 Neigh | 0.052586 | 0.052586 | 0.052586 | 0.0 | 3.77 Comm | 0.057025 | 0.057025 | 0.057025 | 0.0 | 4.09 Output | 0.0023439 | 0.0023439 | 0.0023439 | 0.0 | 0.17 Modify | 0.0012145 | 0.0012145 | 0.0012145 | 0.0 | 0.09 Other | | 0.1527 | | | 10.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48613 ave 48613 max 48613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48613 Ave neighs/atom = 419.078 Neighbor list builds = 40 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 879288 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 879288 -129.27944 -129.27944 39.499061 127.00309 -112.39135 103.88545 -129.27944 0 879300 -129.27993 -129.27993 -0.70350031 -0.31951338 2.5553317 -4.3463192 -129.27993 0 879400 -129.28003 -129.28003 -0.24390511 0.24225159 -0.041193493 -0.93277342 -129.28003 0 879500 -129.28003 -129.28003 -0.021837077 -0.029620552 -0.054028588 0.01813791 -129.28003 0 879600 -129.28003 -129.28003 0.019275426 0.025435792 0.0063841794 0.026006305 -129.28003 0 879700 -129.28003 -129.28003 -0.0012992514 -0.016766419 0.021094022 -0.0082253573 -129.28003 0 879735 -129.28003 -129.28003 0.0014942987 0.0013875409 0.0028727727 0.00022258246 -129.28003 0 Loop time of 1.58827 on 1 procs for 447 steps with 116 atoms 46.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.279444126 -129.280028141 -129.280028141 Force two-norm initial, final = 0.559423 1.02711e-05 Force max component initial, final = 0.354757 8.02733e-06 Final line search alpha, max atom move = 1 8.02733e-06 Iterations, force evaluations = 447 894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65776 | 0.65776 | 0.65776 | 0.0 | 41.41 Neigh | 0.079594 | 0.079594 | 0.079594 | 0.0 | 5.01 Comm | 0.034598 | 0.034598 | 0.034598 | 0.0 | 2.18 Output | 0.00015831 | 0.00015831 | 0.00015831 | 0.0 | 0.01 Modify | 0.0017664 | 0.0017664 | 0.0017664 | 0.0 | 0.11 Other | | 0.8144 | | | 51.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48621 ave 48621 max 48621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48621 Ave neighs/atom = 419.147 Neighbor list builds = 64 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 879735 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 879735 -129.21938 -129.21938 106.20396 122.70283 -93.669481 289.57853 -129.21938 0 879800 -129.22301 -129.22301 -1.4188126 -2.1482163 -1.597179 -0.51104243 -129.22301 0 879900 -129.22315 -129.22315 0.082680148 -0.070530891 -0.18598663 0.50455796 -129.22315 0 880000 -129.22315 -129.22315 -1.4493516 -1.7344237 -0.12741492 -2.4862162 -129.22315 0 880100 -129.22315 -129.22315 -0.018427358 -0.021839209 -0.0058407385 -0.027602127 -129.22315 0 880200 -129.22315 -129.22315 0.00019976838 0.020450545 0.00291097 -0.02276221 -129.22315 0 880300 -129.22315 -129.22315 -0.0033062409 -0.0029754308 0.013427354 -0.020370646 -129.22315 0 880400 -129.22315 -129.22315 -0.0046591587 0.0061758534 -0.0043740291 -0.0157793 -129.22315 0 880500 -129.22315 -129.22315 -0.00013333295 -0.00011294577 -0.00014534665 -0.00014170643 -129.22315 0 880600 -129.22315 -129.22315 -2.9736545e-06 -2.7809871e-06 -2.3527938e-06 -3.7871827e-06 -129.22315 0 880623 -129.22315 -129.22315 -5.9209352e-09 -4.3829111e-08 8.2779382e-10 2.5238512e-08 -129.22315 0 Loop time of 1.42832 on 1 procs for 888 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.219375885 -129.22314953 -129.22314953 Force two-norm initial, final = 0.934814 1.46795e-10 Force max component initial, final = 0.808962 1.2246e-10 Final line search alpha, max atom move = 1 1.2246e-10 Iterations, force evaluations = 888 1776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1022 | 1.1022 | 1.1022 | 0.0 | 77.17 Neigh | 0.11814 | 0.11814 | 0.11814 | 0.0 | 8.27 Comm | 0.058712 | 0.058712 | 0.058712 | 0.0 | 4.11 Output | 0.00027394 | 0.00027394 | 0.00027394 | 0.0 | 0.02 Modify | 0.0012991 | 0.0012991 | 0.0012991 | 0.0 | 0.09 Other | | 0.1477 | | | 10.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48581 ave 48581 max 48581 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48581 Ave neighs/atom = 418.802 Neighbor list builds = 111 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 880623 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 880623 -129.12848 -129.12848 168.21581 106.35973 -67.423506 465.71121 -129.12848 0 880700 -129.1372 -129.1372 4.2711981 0.59357148 7.6337939 4.586229 -129.1372 0 880800 -129.13744 -129.13744 -0.66856474 -1.6132531 -0.21895376 -0.17348736 -129.13744 0 880900 -129.13745 -129.13745 0.076757968 0.079211362 0.071113229 0.079949313 -129.13745 0 881000 -129.13745 -129.13745 0.031672987 0.036952749 0.018947412 0.039118798 -129.13745 0 881100 -129.13745 -129.13745 0.0024082902 0.0011792183 0.0027137805 0.0033318717 -129.13745 0 881200 -129.13745 -129.13745 -0.00015139215 -0.00021335964 -0.00045931126 0.00021849445 -129.13745 0 881300 -129.13745 -129.13745 -2.9568812e-05 2.4216948e-05 4.2601833e-06 -0.00011718357 -129.13745 0 881400 -129.13745 -129.13745 4.1952432e-09 3.0305082e-09 4.4230403e-09 5.1321811e-09 -129.13745 0 881425 -129.13745 -129.13745 -6.0356902e-08 -5.3811329e-08 -1.5512095e-08 -1.1174728e-07 -129.13745 0 Loop time of 1.35627 on 1 procs for 802 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.128484587 -129.137446398 -129.137446398 Force two-norm initial, final = 1.37885 3.4968e-10 Force max component initial, final = 1.30136 3.12226e-10 Final line search alpha, max atom move = 1 3.12226e-10 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0131 | 1.0131 | 1.0131 | 0.0 | 74.70 Neigh | 0.14611 | 0.14611 | 0.14611 | 0.0 | 10.77 Comm | 0.057983 | 0.057983 | 0.057983 | 0.0 | 4.28 Output | 0.00039697 | 0.00039697 | 0.00039697 | 0.0 | 0.03 Modify | 0.0012498 | 0.0012498 | 0.0012498 | 0.0 | 0.09 Other | | 0.1374 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48573 ave 48573 max 48573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48573 Ave neighs/atom = 418.733 Neighbor list builds = 148 Dangerous builds = 100 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 881425 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 881425 -129.02145 -129.02145 207.62274 78.070845 -44.557261 589.35462 -129.02145 0 881500 -129.03455 -129.03455 9.7584955 4.4095301 6.4445934 18.421363 -129.03455 0 881600 -129.03489 -129.03489 1.6499145 1.2185651 0.93863465 2.7925438 -129.03489 0 881700 -129.03491 -129.03491 0.35167118 0.34361108 -0.66711359 1.378516 -129.03491 0 881800 -129.03491 -129.03491 -0.07731151 -0.16371048 0.011436336 -0.079660392 -129.03491 0 881900 -129.03491 -129.03491 -0.044318142 0.01436799 -0.092867781 -0.054454634 -129.03491 0 882000 -129.03491 -129.03491 -0.028577239 -0.061179914 -0.0086346596 -0.015917144 -129.03491 0 882100 -129.03491 -129.03491 -0.0053904167 -0.0011022379 -0.0067859716 -0.0082830405 -129.03491 0 882200 -129.03491 -129.03491 -0.0012026646 -0.0012019526 -0.00093688449 -0.0014691567 -129.03491 0 882300 -129.03491 -129.03491 -1.3637911e-07 1.0013327e-07 9.2267611e-09 -5.1849737e-07 -129.03491 0 882378 -129.03491 -129.03491 -2.4435505e-09 -2.8996696e-09 -1.4280719e-09 -3.0029099e-09 -129.03491 0 Loop time of 1.62122 on 1 procs for 953 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.02144663 -129.034907738 -129.034907738 Force two-norm initial, final = 1.70507 1.77442e-11 Force max component initial, final = 1.64759 8.39391e-12 Final line search alpha, max atom move = 1 8.39391e-12 Iterations, force evaluations = 953 1906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.211 | 1.211 | 1.211 | 0.0 | 74.70 Neigh | 0.17198 | 0.17198 | 0.17198 | 0.0 | 10.61 Comm | 0.069705 | 0.069705 | 0.069705 | 0.0 | 4.30 Output | 0.00033569 | 0.00033569 | 0.00033569 | 0.0 | 0.02 Modify | 0.0014133 | 0.0014133 | 0.0014133 | 0.0 | 0.09 Other | | 0.1668 | | | 10.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48525 ave 48525 max 48525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48525 Ave neighs/atom = 418.319 Neighbor list builds = 173 Dangerous builds = 123 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 882378 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 882378 -128.91186 -128.91186 220.32972 48.986588 -26.967712 638.97029 -128.91186 0 882400 -128.92528 -128.92528 13.282602 48.769203 -140.38684 131.46544 -128.92528 0 882500 -128.92711 -128.92711 -13.445292 -32.560428 -5.2150243 -2.5604241 -128.92711 0 882600 -128.92728 -128.92728 -0.23885045 -0.30442967 0.14887722 -0.56099891 -128.92728 0 882700 -128.92728 -128.92728 -1.0561049 -1.6164374 -0.75378435 -0.7980929 -128.92728 0 882800 -128.92728 -128.92728 0.030624629 0.020752887 0.022606165 0.048514835 -128.92728 0 882900 -128.92728 -128.92728 0.027572306 0.037636358 -0.036926976 0.082007537 -128.92728 0 883000 -128.92728 -128.92728 0.0062379153 0.00697804 0.013487594 -0.0017518877 -128.92728 0 883056 -128.92728 -128.92728 0.00058473514 0.00026166939 -0.00037491008 0.0018674461 -128.92728 0 Loop time of 1.19818 on 1 procs for 678 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.911856245 -128.92727907 -128.92727907 Force two-norm initial, final = 1.8355 7.45579e-06 Force max component initial, final = 1.78729 5.22303e-06 Final line search alpha, max atom move = 1 5.22303e-06 Iterations, force evaluations = 678 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86494 | 0.86494 | 0.86494 | 0.0 | 72.19 Neigh | 0.15678 | 0.15678 | 0.15678 | 0.0 | 13.08 Comm | 0.054427 | 0.054427 | 0.054427 | 0.0 | 4.54 Output | 0.0002532 | 0.0002532 | 0.0002532 | 0.0 | 0.02 Modify | 0.0011728 | 0.0011728 | 0.0011728 | 0.0 | 0.10 Other | | 0.1206 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48501 ave 48501 max 48501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48501 Ave neighs/atom = 418.112 Neighbor list builds = 146 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 883056 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 883056 -128.80802 -128.80802 213.20413 17.648843 -14.646386 636.60994 -128.80802 0 883100 -128.82212 -128.82212 -5.3516665 -4.4240882 -6.2563454 -5.374566 -128.82212 0 883200 -128.82306 -128.82306 -0.22653498 -3.5448944 1.9259239 0.93936551 -128.82306 0 883300 -128.82309 -128.82309 -0.24052232 1.9425404 -2.0455772 -0.61853016 -128.82309 0 883400 -128.82309 -128.82309 -0.010995997 0.048166194 -0.27142651 0.19027232 -128.82309 0 883454 -128.82309 -128.82309 0.0098716758 0.012372511 0.011517146 0.0057253705 -128.82309 0 Loop time of 0.71003 on 1 procs for 398 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.808015743 -128.823089825 -128.823089825 Force two-norm initial, final = 1.82327 7.68142e-05 Force max component initial, final = 1.78178 3.46549e-05 Final line search alpha, max atom move = 1 3.46549e-05 Iterations, force evaluations = 398 796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48052 | 0.48052 | 0.48052 | 0.0 | 67.68 Neigh | 0.13354 | 0.13354 | 0.13354 | 0.0 | 18.81 Comm | 0.030593 | 0.030593 | 0.030593 | 0.0 | 4.31 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.02 Modify | 0.00051618 | 0.00051618 | 0.00051618 | 0.0 | 0.07 Other | | 0.06475 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48477 ave 48477 max 48477 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48477 Ave neighs/atom = 417.905 Neighbor list builds = 139 Dangerous builds = 90 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 883454 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 883454 -128.71402 -128.71402 199.00908 1.0021789 -6.3587462 602.38379 -128.71402 0 883500 -128.72649 -128.72649 -15.284642 -26.473036 12.674972 -32.05586 -128.72649 0 883600 -128.72727 -128.72727 0.18380578 0.75364927 -0.44580439 0.24357245 -128.72727 0 883700 -128.72727 -128.72727 0.1686301 0.28688069 0.065062063 0.15394754 -128.72727 0 883800 -128.72727 -128.72727 0.085191971 0.063541934 0.12474644 0.067287543 -128.72727 0 883900 -128.72727 -128.72727 0.059194628 0.12506875 0.089274378 -0.036759248 -128.72727 0 884000 -128.72727 -128.72727 -0.013179746 -0.036896435 -0.19373927 0.19109647 -128.72727 0 884100 -128.72727 -128.72727 0.018522874 0.040456305 0.034933758 -0.019821442 -128.72727 0 884200 -128.72727 -128.72727 -0.1387167 -0.10283167 -0.23731848 -0.075999961 -128.72727 0 884300 -128.72727 -128.72727 -0.0076120581 0.0020414552 -0.014625668 -0.010251961 -128.72727 0 884400 -128.72727 -128.72727 0.0089307226 0.012000464 0.0027904517 0.012001252 -128.72727 0 884500 -128.72727 -128.72727 -0.0010117714 -0.0020334652 -0.0029115394 0.0019096904 -128.72727 0 884600 -128.72727 -128.72727 0.00017540022 0.00066344961 -0.00025836917 0.00012112024 -128.72727 0 884700 -128.72727 -128.72727 2.7675943e-06 5.4911491e-06 9.6613636e-07 1.8454976e-06 -128.72727 0 884800 -128.72727 -128.72727 -1.1312987e-07 -4.5377957e-08 -7.2883353e-08 -2.2112831e-07 -128.72727 0 884900 -128.72727 -128.72727 -4.6052199e-11 -3.9187836e-10 1.761675e-09 -1.5079533e-09 -128.72727 0 884927 -128.72727 -128.72727 1.9923745e-09 4.6158228e-09 1.7128721e-09 -3.5157152e-10 -128.72727 0 Loop time of 2.53196 on 1 procs for 1473 steps with 116 atoms 90.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.714016334 -128.727274518 -128.727274518 Force two-norm initial, final = 1.72398 2.1037e-11 Force max component initial, final = 1.68705 1.29363e-11 Final line search alpha, max atom move = 1 1.29363e-11 Iterations, force evaluations = 1473 2946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0471 | 2.0471 | 2.0471 | 0.0 | 80.85 Neigh | 0.10796 | 0.10796 | 0.10796 | 0.0 | 4.26 Comm | 0.10099 | 0.10099 | 0.10099 | 0.0 | 3.99 Output | 0.00057173 | 0.00057173 | 0.00057173 | 0.0 | 0.02 Modify | 0.0021 | 0.0021 | 0.0021 | 0.0 | 0.08 Other | | 0.2732 | | | 10.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48485 ave 48485 max 48485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48485 Ave neighs/atom = 417.974 Neighbor list builds = 108 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 884927 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 884927 -128.63124 -128.63124 178.68416 -10.354862 -1.8333289 548.24067 -128.63124 0 885000 -128.64191 -128.64191 4.831993 1.8003814 10.103196 2.5924017 -128.64191 0 885100 -128.64215 -128.64215 1.4065646 2.2170886 -0.63476865 2.6373739 -128.64215 0 885200 -128.64216 -128.64216 1.3384126 3.061373 1.6108049 -0.65694013 -128.64216 0 885300 -128.64216 -128.64216 0.34960434 0.57715057 0.19926565 0.2723968 -128.64216 0 885400 -128.64216 -128.64216 0.017904289 -0.0014630555 0.043421334 0.011754587 -128.64216 0 885500 -128.64216 -128.64216 0.017218809 0.030827104 0.00024132068 0.020588004 -128.64216 0 885600 -128.64216 -128.64216 0.01019952 -0.0012695204 0.022315251 0.0095528289 -128.64216 0 885700 -128.64216 -128.64216 -0.0016867162 -0.001055082 -0.0020047214 -0.0020003452 -128.64216 0 885800 -128.64216 -128.64216 -8.9401234e-05 -0.00015703652 -0.00017308466 6.1917479e-05 -128.64216 0 885900 -128.64216 -128.64216 -7.1501429e-10 -7.9630912e-09 2.5726332e-08 -1.9908284e-08 -128.64216 0 886000 -128.64216 -128.64216 3.42151e-08 3.8727839e-08 2.5924499e-08 3.7992961e-08 -128.64216 0 886081 -128.64216 -128.64216 3.4475376e-09 1.0489724e-09 8.269262e-09 1.0243785e-09 -128.64216 0 Loop time of 2.12781 on 1 procs for 1154 steps with 116 atoms 93.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.631244999 -128.642164938 -128.642164938 Force two-norm initial, final = 1.56895 2.36093e-11 Force max component initial, final = 1.53634 2.31849e-11 Final line search alpha, max atom move = 1 2.31849e-11 Iterations, force evaluations = 1154 2308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6087 | 1.6087 | 1.6087 | 0.0 | 75.60 Neigh | 0.21853 | 0.21853 | 0.21853 | 0.0 | 10.27 Comm | 0.082721 | 0.082721 | 0.082721 | 0.0 | 3.89 Output | 0.00034404 | 0.00034404 | 0.00034404 | 0.0 | 0.02 Modify | 0.0017798 | 0.0017798 | 0.0017798 | 0.0 | 0.08 Other | | 0.2158 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48391 ave 48391 max 48391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48391 Ave neighs/atom = 417.164 Neighbor list builds = 173 Dangerous builds = 110 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 886081 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 886081 -128.63569 -128.63569 12.178802 2.9020775 -4.4957044 38.130032 -128.63569 0 886100 -128.63574 -128.63574 0.83882393 -0.00057090554 1.2402112 1.2768315 -128.63574 0 886200 -128.63575 -128.63575 -0.72528652 -0.41497704 -0.89184369 -0.86903884 -128.63575 0 886300 -128.63575 -128.63575 0.018805582 -0.045748831 0.087432762 0.014732816 -128.63575 0 886400 -128.63575 -128.63575 0.00014078266 -0.0023849681 -0.0018292956 0.0046366117 -128.63575 0 886500 -128.63575 -128.63575 -0.0010457166 -0.00094796469 -0.0015760586 -0.0006131264 -128.63575 0 886518 -128.63575 -128.63575 1.4878614e-07 1.0352462e-05 -1.6977782e-05 7.0716784e-06 -128.63575 0 Loop time of 0.799108 on 1 procs for 437 steps with 116 atoms 88.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.635685461 -128.635745508 -128.635745508 Force two-norm initial, final = 0.110135 3.77509e-07 Force max component initial, final = 0.106914 7.27072e-08 Final line search alpha, max atom move = 1 7.27072e-08 Iterations, force evaluations = 437 874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6654 | 0.6654 | 0.6654 | 0.0 | 83.27 Neigh | 0.02497 | 0.02497 | 0.02497 | 0.0 | 3.12 Comm | 0.028928 | 0.028928 | 0.028928 | 0.0 | 3.62 Output | 0.00020909 | 0.00020909 | 0.00020909 | 0.0 | 0.03 Modify | 0.00072193 | 0.00072193 | 0.00072193 | 0.0 | 0.09 Other | | 0.07887 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48391 ave 48391 max 48391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48391 Ave neighs/atom = 417.164 Neighbor list builds = 22 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 886518 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 886518 -128.55378 -128.55378 155.35181 -17.198804 -0.53778985 483.79203 -128.55378 0 886600 -128.56213 -128.56213 19.024681 20.737462 3.8891425 32.447439 -128.56213 0 886700 -128.56226 -128.56226 -0.16786374 -0.28399411 -0.38346312 0.16386601 -128.56226 0 886800 -128.56226 -128.56226 -0.0066884618 -0.02577229 -0.11164549 0.11735239 -128.56226 0 886900 -128.56226 -128.56226 -0.0037091642 -0.0063282613 -0.00023666099 -0.0045625704 -128.56226 0 887000 -128.56226 -128.56226 -0.010735215 -0.047032631 0.0021921292 0.012634856 -128.56226 0 887100 -128.56226 -128.56226 -0.0052959585 -0.0091634899 -0.0029836193 -0.0037407662 -128.56226 0 887200 -128.56226 -128.56226 -0.00017838722 -0.0012373311 0.00030749428 0.00039467519 -128.56226 0 887300 -128.56226 -128.56226 -9.1971277e-06 7.7766381e-05 -3.3130159e-05 -7.2227605e-05 -128.56226 0 887348 -128.56226 -128.56226 2.7466663e-07 1.2512626e-06 6.762921e-08 -4.9489197e-07 -128.56226 0 Loop time of 1.45148 on 1 procs for 830 steps with 116 atoms 96.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.553777642 -128.562258324 -128.562258324 Force two-norm initial, final = 1.38497 3.82078e-09 Force max component initial, final = 1.35657 3.51063e-09 Final line search alpha, max atom move = 1 3.51063e-09 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0965 | 1.0965 | 1.0965 | 0.0 | 75.54 Neigh | 0.1528 | 0.1528 | 0.1528 | 0.0 | 10.53 Comm | 0.05978 | 0.05978 | 0.05978 | 0.0 | 4.12 Output | 0.00028276 | 0.00028276 | 0.00028276 | 0.0 | 0.02 Modify | 0.0013292 | 0.0013292 | 0.0013292 | 0.0 | 0.09 Other | | 0.1408 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48335 ave 48335 max 48335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48335 Ave neighs/atom = 416.681 Neighbor list builds = 153 Dangerous builds = 102 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 887348 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 887348 -128.49402 -128.49402 130.07009 -22.209037 0.81868475 411.60062 -128.49402 0 887400 -128.49994 -128.49994 -2.9604434 -3.4392952 -2.3106734 -3.1313615 -128.49994 0 887500 -128.50022 -128.50022 0.79235475 0.88308532 0.67525172 0.81872722 -128.50022 0 887600 -128.50023 -128.50023 0.20583682 0.0050620483 0.41659203 0.19585639 -128.50023 0 887700 -128.50023 -128.50023 -0.52803671 -0.3177926 -0.81324965 -0.45306789 -128.50023 0 887800 -128.50023 -128.50023 -0.0077584939 0.016814969 0.067588011 -0.10767846 -128.50023 0 887900 -128.50023 -128.50023 0.0002210105 0.0011239542 -0.0025821295 0.0021212068 -128.50023 0 888000 -128.50023 -128.50023 -0.0010972225 -0.0016549195 0.0012690146 -0.0029057627 -128.50023 0 888100 -128.50023 -128.50023 2.5740806e-06 6.5438458e-05 -5.6453484e-06 -5.2070868e-05 -128.50023 0 888200 -128.50023 -128.50023 6.3733981e-08 3.2035933e-08 2.1020197e-07 -5.1035962e-08 -128.50023 0 888300 -128.50023 -128.50023 -8.1040268e-10 -1.9168196e-09 -2.4546706e-09 1.9402822e-09 -128.50023 0 888301 -128.50023 -128.50023 1.3892264e-09 5.4570449e-09 6.6347438e-09 -7.9241096e-09 -128.50023 0 Loop time of 1.8632 on 1 procs for 953 steps with 116 atoms 84.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.494017697 -128.500231552 -128.500231552 Force two-norm initial, final = 1.17939 3.75429e-11 Force max component initial, final = 1.15474 2.2231e-11 Final line search alpha, max atom move = 1 2.2231e-11 Iterations, force evaluations = 953 1906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4568 | 1.4568 | 1.4568 | 0.0 | 78.19 Neigh | 0.13784 | 0.13784 | 0.13784 | 0.0 | 7.40 Comm | 0.086187 | 0.086187 | 0.086187 | 0.0 | 4.63 Output | 0.00033927 | 0.00033927 | 0.00033927 | 0.0 | 0.02 Modify | 0.0014939 | 0.0014939 | 0.0014939 | 0.0 | 0.08 Other | | 0.1806 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48263 ave 48263 max 48263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48263 Ave neighs/atom = 416.06 Neighbor list builds = 126 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 888301 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 888301 -128.44483 -128.44483 105.70346 -24.196108 0.49263133 340.81386 -128.44483 0 888400 -128.44909 -128.44909 -6.971491 -19.555181 -1.5946896 0.23539805 -128.44909 0 888500 -128.44914 -128.44914 4.3813855 4.1575002 0.8552083 8.131448 -128.44914 0 888600 -128.44914 -128.44914 -0.037399521 0.077255412 -0.065497667 -0.12395631 -128.44914 0 888700 -128.44914 -128.44914 0.020466963 0.0095564744 0.042976895 0.0088675192 -128.44914 0 888800 -128.44914 -128.44914 -0.0035262387 -0.0069656158 -0.007202693 0.0035895927 -128.44914 0 888900 -128.44914 -128.44914 -0.0082449403 0.00036188225 -0.0089093626 -0.01618734 -128.44914 0 888939 -128.44914 -128.44914 0.00015131427 -0.0031868631 0.0044054208 -0.00076461497 -128.44914 0 Loop time of 1.5433 on 1 procs for 638 steps with 116 atoms 68.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.444830277 -128.449141935 -128.449141935 Force two-norm initial, final = 0.977618 1.83215e-05 Force max component initial, final = 0.95658 1.23691e-05 Final line search alpha, max atom move = 1 1.23691e-05 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1074 | 1.1074 | 1.1074 | 0.0 | 71.76 Neigh | 0.22731 | 0.22731 | 0.22731 | 0.0 | 14.73 Comm | 0.075521 | 0.075521 | 0.075521 | 0.0 | 4.89 Output | 0.00020862 | 0.00020862 | 0.00020862 | 0.0 | 0.01 Modify | 0.00095367 | 0.00095367 | 0.00095367 | 0.0 | 0.06 Other | | 0.1319 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48199 ave 48199 max 48199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48199 Ave neighs/atom = 415.509 Neighbor list builds = 146 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 888939 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 888939 -128.40565 -128.40565 84.375054 -21.798116 2.3206745 272.6026 -128.40565 0 889000 -128.40835 -128.40835 -2.5735312 3.3719019 -10.855074 -0.23742182 -128.40835 0 889100 -128.40845 -128.40845 -0.18071743 -0.44891201 0.22761115 -0.32085142 -128.40845 0 889200 -128.40845 -128.40845 0.10026517 0.037598327 0.1490633 0.11413387 -128.40845 0 889300 -128.40845 -128.40845 -0.00031801441 0.0083855733 -0.10759038 0.098250764 -128.40845 0 889400 -128.40845 -128.40845 0.024616997 0.053503848 0.0029798556 0.017367287 -128.40845 0 889500 -128.40845 -128.40845 -3.2145126e-05 0.00067017274 -0.00089467408 0.00012806596 -128.40845 0 889600 -128.40845 -128.40845 -3.8311215e-05 -3.328303e-05 -5.0093306e-05 -3.155731e-05 -128.40845 0 889700 -128.40845 -128.40845 -3.7485167e-06 -5.4816298e-06 -1.8823121e-06 -3.8816083e-06 -128.40845 0 889737 -128.40845 -128.40845 -6.022867e-09 6.7484692e-09 4.7083709e-09 -2.9525441e-08 -128.40845 0 Loop time of 1.56691 on 1 procs for 798 steps with 116 atoms 79.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.405654713 -128.408449821 -128.408449821 Force two-norm initial, final = 0.782522 8.66499e-11 Force max component initial, final = 0.765418 8.29024e-11 Final line search alpha, max atom move = 1 8.29024e-11 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2396 | 1.2396 | 1.2396 | 0.0 | 79.11 Neigh | 0.10675 | 0.10675 | 0.10675 | 0.0 | 6.81 Comm | 0.052811 | 0.052811 | 0.052811 | 0.0 | 3.37 Output | 0.0002687 | 0.0002687 | 0.0002687 | 0.0 | 0.02 Modify | 0.0012026 | 0.0012026 | 0.0012026 | 0.0 | 0.08 Other | | 0.1663 | | | 10.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48199 ave 48199 max 48199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48199 Ave neighs/atom = 415.509 Neighbor list builds = 112 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 889737 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 889737 -128.37592 -128.37592 64.296827 -16.241848 1.8779573 207.25437 -128.37592 0 889800 -128.37751 -128.37751 -3.1221576 -8.1452805 3.3317859 -4.5529781 -128.37751 0 889900 -128.37756 -128.37756 0.87106821 -2.4336436 3.9009001 1.1459481 -128.37756 0 890000 -128.37756 -128.37756 0.02447323 0.18641728 -0.049159461 -0.063838125 -128.37756 0 890100 -128.37756 -128.37756 -0.06969714 -0.086567 -0.094309285 -0.028215135 -128.37756 0 890200 -128.37756 -128.37756 -0.00014180695 -0.00074444545 0.00010111128 0.00021791331 -128.37756 0 890300 -128.37756 -128.37756 -1.820099e-06 -1.3410511e-05 -1.1597568e-05 1.9547782e-05 -128.37756 0 890308 -128.37756 -128.37756 -5.4444961e-07 -4.5797957e-06 1.9380862e-06 1.0083606e-06 -128.37756 0 Loop time of 1.21638 on 1 procs for 571 steps with 116 atoms 83.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.375924286 -128.377559993 -128.377559993 Force two-norm initial, final = 0.594855 2.82479e-08 Force max component initial, final = 0.582113 1.28666e-08 Final line search alpha, max atom move = 1 1.28666e-08 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84813 | 0.84813 | 0.84813 | 0.0 | 69.73 Neigh | 0.17091 | 0.17091 | 0.17091 | 0.0 | 14.05 Comm | 0.058917 | 0.058917 | 0.058917 | 0.0 | 4.84 Output | 0.00019217 | 0.00019217 | 0.00019217 | 0.0 | 0.02 Modify | 0.00094318 | 0.00094318 | 0.00094318 | 0.0 | 0.08 Other | | 0.1373 | | | 11.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48207 ave 48207 max 48207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48207 Ave neighs/atom = 415.578 Neighbor list builds = 102 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 890308 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 890308 -128.35521 -128.35521 42.724791 -14.065665 0.13976431 142.10027 -128.35521 0 890400 -128.35599 -128.35599 -1.0749385 -1.7883042 -0.072192759 -1.3643184 -128.35599 0 890500 -128.356 -128.356 -0.27412618 -0.98886876 0.22017125 -0.053681035 -128.356 0 890600 -128.356 -128.356 0.16605745 0.099431159 0.20600764 0.19273355 -128.356 0 890700 -128.356 -128.356 -0.11002281 -0.13848121 -0.21292226 0.021335039 -128.356 0 890800 -128.356 -128.356 0.0032630135 0.0022201776 0.0052494036 0.0023194594 -128.356 0 890900 -128.356 -128.356 -0.00093788193 -0.0019467298 -0.00073683223 -0.00013008375 -128.356 0 891000 -128.356 -128.356 2.6812966e-05 3.8278099e-05 1.7147323e-05 2.5013476e-05 -128.356 0 891100 -128.356 -128.356 -1.2088807e-09 -7.0327462e-11 -2.9695091e-09 -5.8680565e-10 -128.356 0 891125 -128.356 -128.356 4.1475833e-10 7.6725701e-10 2.7814698e-10 1.98871e-10 -128.356 0 Loop time of 1.28187 on 1 procs for 817 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.35521048 -128.356002975 -128.356002975 Force two-norm initial, final = 0.408715 4.01151e-12 Force max component initial, final = 0.399212 2.1559e-12 Final line search alpha, max atom move = 1 2.1559e-12 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0282 | 1.0282 | 1.0282 | 0.0 | 80.21 Neigh | 0.062972 | 0.062972 | 0.062972 | 0.0 | 4.91 Comm | 0.05067 | 0.05067 | 0.05067 | 0.0 | 3.95 Output | 0.00026274 | 0.00026274 | 0.00026274 | 0.0 | 0.02 Modify | 0.001128 | 0.001128 | 0.001128 | 0.0 | 0.09 Other | | 0.1387 | | | 10.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48255 ave 48255 max 48255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48255 Ave neighs/atom = 415.991 Neighbor list builds = 64 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 891125 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 891125 -128.34327 -128.34327 24.283817 -7.5355402 -0.49378723 80.880778 -128.34327 0 891200 -128.34353 -128.34353 0.28176396 0.25458709 0.33042545 0.26027933 -128.34353 0 891300 -128.34353 -128.34353 -0.014805708 -0.072085397 0.0094146903 0.018253582 -128.34353 0 891400 -128.34353 -128.34353 0.0072517248 0.0061635631 -0.0020517067 0.017643318 -128.34353 0 891500 -128.34353 -128.34353 -0.0051324679 -0.0039567517 -0.0032931041 -0.0081475478 -128.34353 0 891600 -128.34353 -128.34353 -4.9214884e-06 -1.5001867e-05 -9.8851729e-06 1.0122575e-05 -128.34353 0 891700 -128.34353 -128.34353 -5.0948305e-06 -4.867427e-06 -5.4560035e-06 -4.9610609e-06 -128.34353 0 891800 -128.34353 -128.34353 4.9359176e-09 3.4605901e-09 7.9749673e-09 3.3721954e-09 -128.34353 0 891835 -128.34353 -128.34353 1.5948644e-10 6.4610759e-10 -1.3598271e-09 1.1921788e-09 -128.34353 0 Loop time of 1.11828 on 1 procs for 710 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.343267567 -128.343533081 -128.343533081 Force two-norm initial, final = 0.232627 1.12408e-11 Force max component initial, final = 0.227262 3.82123e-12 Final line search alpha, max atom move = 1 3.82123e-12 Iterations, force evaluations = 710 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90532 | 0.90532 | 0.90532 | 0.0 | 80.96 Neigh | 0.041668 | 0.041668 | 0.041668 | 0.0 | 3.73 Comm | 0.046997 | 0.046997 | 0.046997 | 0.0 | 4.20 Output | 0.00023031 | 0.00023031 | 0.00023031 | 0.0 | 0.02 Modify | 0.0012236 | 0.0012236 | 0.0012236 | 0.0 | 0.11 Other | | 0.1228 | | | 10.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48247 ave 48247 max 48247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48247 Ave neighs/atom = 415.922 Neighbor list builds = 40 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 891835 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 891835 -128.33986 -128.33986 8.1191111 0.38786786 -0.69616455 24.66563 -128.33986 0 891900 -128.33989 -128.33989 -0.24170588 0.40364296 -0.72029801 -0.40846258 -128.33989 0 892000 -128.33989 -128.33989 -0.061863585 -0.003703216 -0.12054209 -0.061345445 -128.33989 0 892100 -128.33989 -128.33989 0.0013615077 0.0048680303 -0.0016001294 0.00081662209 -128.33989 0 892200 -128.33989 -128.33989 7.1598644e-06 1.1449704e-05 -2.8740885e-05 3.8770774e-05 -128.33989 0 892300 -128.33989 -128.33989 -2.4294462e-08 -9.7127891e-09 -2.577154e-08 -3.7399056e-08 -128.33989 0 892372 -128.33989 -128.33989 -1.0905814e-09 -2.4555292e-09 4.166982e-09 -4.9831971e-09 -128.33989 0 Loop time of 0.834597 on 1 procs for 537 steps with 116 atoms 97.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.339862657 -128.339886546 -128.339886546 Force two-norm initial, final = 0.0705863 2.5346e-11 Force max component initial, final = 0.0693132 1.40034e-11 Final line search alpha, max atom move = 1 1.40034e-11 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69267 | 0.69267 | 0.69267 | 0.0 | 82.99 Neigh | 0.018116 | 0.018116 | 0.018116 | 0.0 | 2.17 Comm | 0.03204 | 0.03204 | 0.03204 | 0.0 | 3.84 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.02 Modify | 0.00077558 | 0.00077558 | 0.00077558 | 0.0 | 0.09 Other | | 0.09083 | | | 10.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48263 ave 48263 max 48263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48263 Ave neighs/atom = 416.06 Neighbor list builds = 16 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 892372 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 892372 -128.34492 -128.34492 -10.083978 2.8380744 -0.15847091 -32.931537 -128.34492 0 892400 -128.34495 -128.34495 -1.1351761 -1.230277 -1.1493848 -1.0258665 -128.34495 0 892500 -128.34496 -128.34496 -0.21634479 -0.025387306 -0.014579261 -0.6090678 -128.34496 0 892600 -128.34496 -128.34496 0.075447776 0.1554365 -0.049754748 0.12066158 -128.34496 0 892700 -128.34496 -128.34496 0.018261446 0.085372879 -0.050588503 0.019999962 -128.34496 0 892800 -128.34496 -128.34496 -0.0025905545 -0.00060459721 -8.2408683e-05 -0.0070846577 -128.34496 0 892900 -128.34496 -128.34496 0.0011511529 0.0012551195 0.0016678055 0.00053053368 -128.34496 0 892993 -128.34496 -128.34496 -1.1884547e-06 -0.00026076007 1.1387839e-05 0.00024580686 -128.34496 0 Loop time of 1.09859 on 1 procs for 621 steps with 116 atoms 92.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.344915431 -128.344959625 -128.344959625 Force two-norm initial, final = 0.0945831 1.00842e-06 Force max component initial, final = 0.0925442 7.32756e-07 Final line search alpha, max atom move = 1 7.32756e-07 Iterations, force evaluations = 621 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90623 | 0.90623 | 0.90623 | 0.0 | 82.49 Neigh | 0.034272 | 0.034272 | 0.034272 | 0.0 | 3.12 Comm | 0.04218 | 0.04218 | 0.04218 | 0.0 | 3.84 Output | 0.00021219 | 0.00021219 | 0.00021219 | 0.0 | 0.02 Modify | 0.0011079 | 0.0011079 | 0.0011079 | 0.0 | 0.10 Other | | 0.1146 | | | 10.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48263 ave 48263 max 48263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48263 Ave neighs/atom = 416.06 Neighbor list builds = 32 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 892993 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 892993 -128.35849 -128.35849 -27.182736 7.6281937 -1.6116187 -87.564783 -128.35849 0 893000 -128.35871 -128.35871 -2.1579085 -4.538083 -4.6556517 2.7200092 -128.35871 0 893100 -128.35882 -128.35882 -1.9763776 -3.603325 -2.1762708 -0.14953681 -128.35882 0 893200 -128.35882 -128.35882 -0.021108272 -0.057798387 0.033067433 -0.038593861 -128.35882 0 893300 -128.35882 -128.35882 -0.0068516684 -0.099804381 0.11240658 -0.033157205 -128.35882 0 893400 -128.35882 -128.35882 -0.011598711 0.013910103 -0.052775407 0.004069172 -128.35882 0 893434 -128.35882 -128.35882 0.0041552931 0.0038570478 0.0062140537 0.002394778 -128.35882 0 Loop time of 0.799657 on 1 procs for 441 steps with 116 atoms 94.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.358493453 -128.358817875 -128.358817875 Force two-norm initial, final = 0.251665 2.80344e-05 Force max component initial, final = 0.246065 1.74603e-05 Final line search alpha, max atom move = 1 1.74603e-05 Iterations, force evaluations = 441 882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60489 | 0.60489 | 0.60489 | 0.0 | 75.64 Neigh | 0.073278 | 0.073278 | 0.073278 | 0.0 | 9.16 Comm | 0.031819 | 0.031819 | 0.031819 | 0.0 | 3.98 Output | 0.00014234 | 0.00014234 | 0.00014234 | 0.0 | 0.02 Modify | 0.00074077 | 0.00074077 | 0.00074077 | 0.0 | 0.09 Other | | 0.08878 | | | 11.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48247 ave 48247 max 48247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48247 Ave neighs/atom = 415.922 Neighbor list builds = 60 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 893434 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 893434 -128.38093 -128.38093 -43.067035 12.220295 0.26438678 -141.68579 -128.38093 0 893500 -128.38176 -128.38176 -18.017149 -9.4979756 -21.745948 -22.807525 -128.38176 0 893600 -128.38179 -128.38179 0.22654317 1.001903 -0.51658059 0.19430704 -128.38179 0 893700 -128.38179 -128.38179 0.50862853 0.20156599 1.2062819 0.11803771 -128.38179 0 893800 -128.38179 -128.38179 -0.31938483 -0.66671607 0.61629355 -0.90773199 -128.38179 0 893900 -128.38179 -128.38179 -0.13423416 -0.22805219 0.00045817947 -0.17510848 -128.38179 0 894000 -128.38179 -128.38179 0.0025222588 0.0034072279 0.00048678134 0.0036727673 -128.38179 0 894100 -128.38179 -128.38179 0.00070166556 0.0014113971 0.0013025079 -0.0006089083 -128.38179 0 894199 -128.38179 -128.38179 -4.9366737e-07 1.3044765e-05 1.0658608e-05 -2.5184374e-05 -128.38179 0 Loop time of 1.31333 on 1 procs for 765 steps with 116 atoms 92.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.380926387 -128.381789397 -128.381789397 Force two-norm initial, final = 0.407079 8.63103e-08 Force max component initial, final = 0.398105 7.07621e-08 Final line search alpha, max atom move = 1 7.07621e-08 Iterations, force evaluations = 765 1530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0541 | 1.0541 | 1.0541 | 0.0 | 80.26 Neigh | 0.069 | 0.069 | 0.069 | 0.0 | 5.25 Comm | 0.050227 | 0.050227 | 0.050227 | 0.0 | 3.82 Output | 0.00023317 | 0.00023317 | 0.00023317 | 0.0 | 0.02 Modify | 0.0012681 | 0.0012681 | 0.0012681 | 0.0 | 0.10 Other | | 0.1385 | | | 10.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48199 ave 48199 max 48199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48199 Ave neighs/atom = 415.509 Neighbor list builds = 62 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 894199 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 894199 -128.4125 -128.4125 -62.246745 14.508627 -3.333283 -197.91558 -128.4125 0 894200 -128.41258 -128.41258 26.690416 44.738934 37.585439 -2.2531261 -128.41258 0 894300 -128.41417 -128.41417 -8.762485 -2.4906718 -13.149887 -10.646897 -128.41417 0 894400 -128.41419 -128.41419 0.092000124 -0.25712293 -1.2297133e-05 0.53313559 -128.41419 0 894500 -128.41419 -128.41419 -0.2133168 -0.28929506 0.22740756 -0.57806289 -128.41419 0 894600 -128.41419 -128.41419 -0.053906053 -0.52531421 0.67714486 -0.31354881 -128.41419 0 894700 -128.41419 -128.41419 -0.0062193962 -0.016792079 0.024695489 -0.026561599 -128.41419 0 894800 -128.41419 -128.41419 -0.0013160344 -0.0018845816 -0.00092542886 -0.0011380927 -128.41419 0 894900 -128.41419 -128.41419 1.4961803e-06 -5.6937916e-06 3.5461438e-05 -2.5279105e-05 -128.41419 0 894986 -128.41419 -128.41419 2.8705494e-08 1.415266e-07 -5.6463893e-07 5.0922881e-07 -128.41419 0 Loop time of 1.38824 on 1 procs for 787 steps with 116 atoms 93.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.412500103 -128.414189352 -128.414189352 Force two-norm initial, final = 0.567879 2.44913e-09 Force max component initial, final = 0.555998 1.58586e-09 Final line search alpha, max atom move = 1 1.58586e-09 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0683 | 1.0683 | 1.0683 | 0.0 | 76.95 Neigh | 0.11137 | 0.11137 | 0.11137 | 0.0 | 8.02 Comm | 0.061946 | 0.061946 | 0.061946 | 0.0 | 4.46 Output | 0.00027204 | 0.00027204 | 0.00027204 | 0.0 | 0.02 Modify | 0.0012107 | 0.0012107 | 0.0012107 | 0.0 | 0.09 Other | | 0.1452 | | | 10.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48167 ave 48167 max 48167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48167 Ave neighs/atom = 415.233 Neighbor list builds = 102 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 894986 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 894986 -128.45368 -128.45368 -77.807275 18.52279 -1.7294425 -250.21517 -128.45368 0 895000 -128.45585 -128.45585 -12.936369 -6.7713228 -4.6052905 -27.432493 -128.45585 0 895100 -128.45639 -128.45639 -1.1383687 -1.4252601 -0.88207531 -1.1077708 -128.45639 0 895200 -128.45645 -128.45645 0.41606881 0.064430709 0.47925776 0.70451796 -128.45645 0 895300 -128.45645 -128.45645 0.091413963 -0.19060044 0.3521522 0.11269014 -128.45645 0 895400 -128.45645 -128.45645 -0.10569747 0.068451354 -0.21551687 -0.17002691 -128.45645 0 895500 -128.45645 -128.45645 0.001304557 -0.0032271311 -0.0094791441 0.016619946 -128.45645 0 895600 -128.45645 -128.45645 0.018671995 0.0085224322 0.040261947 0.0072316049 -128.45645 0 895700 -128.45645 -128.45645 0.0021031482 -0.033312851 0.031066201 0.0085560949 -128.45645 0 895722 -128.45645 -128.45645 -2.5148679e-05 -0.00017453036 -0.00043699035 0.00053607468 -128.45645 0 Loop time of 1.25137 on 1 procs for 736 steps with 116 atoms 98.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.453678213 -128.456448073 -128.456448073 Force two-norm initial, final = 0.717966 3.7205e-06 Force max component initial, final = 0.702742 1.50559e-06 Final line search alpha, max atom move = 1 1.50559e-06 Iterations, force evaluations = 736 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93563 | 0.93563 | 0.93563 | 0.0 | 74.77 Neigh | 0.13499 | 0.13499 | 0.13499 | 0.0 | 10.79 Comm | 0.054034 | 0.054034 | 0.054034 | 0.0 | 4.32 Output | 0.00027394 | 0.00027394 | 0.00027394 | 0.0 | 0.02 Modify | 0.0011995 | 0.0011995 | 0.0011995 | 0.0 | 0.10 Other | | 0.1252 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48143 ave 48143 max 48143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48143 Ave neighs/atom = 415.026 Neighbor list builds = 125 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 895722 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 895722 -128.50502 -128.50502 -95.029621 18.706002 -0.61572704 -303.17914 -128.50502 0 895800 -128.50901 -128.50901 -2.2753276 -13.182405 -8.0742745 14.430697 -128.50901 0 895900 -128.50917 -128.50917 -1.7037707 -0.94444703 -3.4331624 -0.73370272 -128.50917 0 896000 -128.50917 -128.50917 -0.068445515 -0.0060992088 0.0074244381 -0.20666177 -128.50917 0 896100 -128.50917 -128.50917 0.050950469 0.011225375 0.025942614 0.11568342 -128.50917 0 896200 -128.50917 -128.50917 -0.01576546 -0.0080311911 -0.013974311 -0.025290877 -128.50917 0 896300 -128.50917 -128.50917 -0.022869696 -0.073709247 0.02407924 -0.018979081 -128.50917 0 896400 -128.50917 -128.50917 -0.011564155 0.0022953315 -0.022018736 -0.014969059 -128.50917 0 896500 -128.50917 -128.50917 0.00026278894 0.00036103859 0.00016290807 0.00026442015 -128.50917 0 896600 -128.50917 -128.50917 2.1431277e-06 -3.0023065e-06 8.7951892e-06 6.3650049e-07 -128.50917 0 896602 -128.50917 -128.50917 2.895139e-06 6.0846879e-06 -1.1613314e-06 3.7620603e-06 -128.50917 0 Loop time of 1.50877 on 1 procs for 880 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.505024054 -128.509173623 -128.509173623 Force two-norm initial, final = 0.869148 2.47615e-08 Force max component initial, final = 0.851219 1.70763e-08 Final line search alpha, max atom move = 1 1.70763e-08 Iterations, force evaluations = 880 1760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1158 | 1.1158 | 1.1158 | 0.0 | 73.96 Neigh | 0.17229 | 0.17229 | 0.17229 | 0.0 | 11.42 Comm | 0.063954 | 0.063954 | 0.063954 | 0.0 | 4.24 Output | 0.00033903 | 0.00033903 | 0.00033903 | 0.0 | 0.02 Modify | 0.0012972 | 0.0012972 | 0.0012972 | 0.0 | 0.09 Other | | 0.1551 | | | 10.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48231 ave 48231 max 48231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48231 Ave neighs/atom = 415.784 Neighbor list builds = 166 Dangerous builds = 120 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 896602 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 896602 -128.56713 -128.56713 -111.98238 18.41852 -0.22513442 -354.14054 -128.56713 0 896700 -128.57289 -128.57289 0.50994242 -1.433646 1.8967667 1.0667066 -128.57289 0 896800 -128.57293 -128.57293 0.42602826 0.49708108 0.49934869 0.28165501 -128.57293 0 896900 -128.57293 -128.57293 -0.17868015 -0.10591989 -0.24371585 -0.18640471 -128.57293 0 897000 -128.57293 -128.57293 0.38715322 0.47981982 0.33475323 0.3468866 -128.57293 0 897100 -128.57293 -128.57293 -0.0016937798 0.0072879725 -0.022426609 0.010057297 -128.57293 0 897200 -128.57293 -128.57293 -7.1478871e-06 -5.6720259e-06 -3.55049e-06 -1.2221145e-05 -128.57293 0 897300 -128.57293 -128.57293 -5.5265751e-06 -8.0079622e-06 -3.1458539e-06 -5.4259093e-06 -128.57293 0 897400 -128.57293 -128.57293 4.9470954e-09 9.4676199e-09 7.0700186e-09 -1.6963522e-09 -128.57293 0 897453 -128.57293 -128.57293 -6.4650674e-10 -8.6096899e-10 -1.5461561e-10 -9.2393562e-10 -128.57293 0 Loop time of 1.42996 on 1 procs for 851 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.567131287 -128.572932974 -128.572932974 Force two-norm initial, final = 1.01472 5.57529e-12 Force max component initial, final = 0.993911 2.59308e-12 Final line search alpha, max atom move = 1 2.59308e-12 Iterations, force evaluations = 851 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0838 | 1.0838 | 1.0838 | 0.0 | 75.79 Neigh | 0.13568 | 0.13568 | 0.13568 | 0.0 | 9.49 Comm | 0.060478 | 0.060478 | 0.060478 | 0.0 | 4.23 Output | 0.0002718 | 0.0002718 | 0.0002718 | 0.0 | 0.02 Modify | 0.0013876 | 0.0013876 | 0.0013876 | 0.0 | 0.10 Other | | 0.1483 | | | 10.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48303 ave 48303 max 48303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48303 Ave neighs/atom = 416.405 Neighbor list builds = 134 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 897453 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 897453 -128.64047 -128.64047 -129.88415 13.791938 0.26822147 -403.71262 -128.64047 0 897500 -128.6478 -128.6478 -25.638635 -32.300396 -4.8247371 -39.790771 -128.6478 0 897600 -128.64818 -128.64818 0.2163416 0.18148941 0.16589913 0.30163625 -128.64818 0 897700 -128.64818 -128.64818 -0.43124514 0.034246558 -0.71458754 -0.61339444 -128.64818 0 897800 -128.64818 -128.64818 -0.23883548 -0.084246716 0.18552755 -0.81778727 -128.64818 0 897900 -128.64818 -128.64818 -0.00013986016 -0.00021318227 0.00023797899 -0.00044437719 -128.64818 0 898000 -128.64818 -128.64818 -0.00063504229 -0.0018863872 -0.00060600866 0.00058726899 -128.64818 0 898100 -128.64818 -128.64818 -1.6414359e-05 -6.9613675e-05 -4.5060492e-05 6.5431091e-05 -128.64818 0 898200 -128.64818 -128.64818 -1.8435363e-05 -1.7624163e-05 -1.8841099e-05 -1.8840828e-05 -128.64818 0 898227 -128.64818 -128.64818 1.1155377e-07 1.2622771e-07 -1.1102968e-07 3.1946329e-07 -128.64818 0 Loop time of 1.2674 on 1 procs for 774 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.640470613 -128.648182772 -128.648182772 Force two-norm initial, final = 1.15583 1.0272e-09 Force max component initial, final = 1.13252 8.96187e-10 Final line search alpha, max atom move = 1 8.96187e-10 Iterations, force evaluations = 774 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9592 | 0.9592 | 0.9592 | 0.0 | 75.68 Neigh | 0.12203 | 0.12203 | 0.12203 | 0.0 | 9.63 Comm | 0.054112 | 0.054112 | 0.054112 | 0.0 | 4.27 Output | 0.00027895 | 0.00027895 | 0.00027895 | 0.0 | 0.02 Modify | 0.001193 | 0.001193 | 0.001193 | 0.0 | 0.09 Other | | 0.1306 | | | 10.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48343 ave 48343 max 48343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48343 Ave neighs/atom = 416.75 Neighbor list builds = 122 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 898227 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 898227 -128.72524 -128.72524 -147.79824 6.3761672 2.4872863 -452.25819 -128.72524 0 898300 -128.73464 -128.73464 -28.664813 3.6257548 -27.288316 -62.331876 -128.73464 0 898400 -128.73504 -128.73504 -0.35091925 -0.25886901 -0.7833306 -0.010558132 -128.73504 0 898500 -128.73504 -128.73504 -1.6388253 -3.2911666 0.35735782 -1.9826672 -128.73504 0 898600 -128.73504 -128.73504 -0.1314556 -0.23966831 -0.11788112 -0.03681736 -128.73504 0 898700 -128.73504 -128.73504 0.0020557383 0.026660453 -0.01095067 -0.0095425679 -128.73504 0 898800 -128.73504 -128.73504 0.00096031354 0.0013375527 0.00028883402 0.0012545539 -128.73504 0 898839 -128.73504 -128.73504 -0.0020642921 -0.005073145 -0.0016309831 0.00051125173 -128.73504 0 Loop time of 1.17655 on 1 procs for 612 steps with 116 atoms 91.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.725239978 -128.735039525 -128.735039525 Force two-norm initial, final = 1.29383 1.53213e-05 Force max component initial, final = 1.26804 1.42145e-05 Final line search alpha, max atom move = 1 1.42145e-05 Iterations, force evaluations = 612 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86822 | 0.86822 | 0.86822 | 0.0 | 73.79 Neigh | 0.14642 | 0.14642 | 0.14642 | 0.0 | 12.44 Comm | 0.046456 | 0.046456 | 0.046456 | 0.0 | 3.95 Output | 0.00021625 | 0.00021625 | 0.00021625 | 0.0 | 0.02 Modify | 0.00093699 | 0.00093699 | 0.00093699 | 0.0 | 0.08 Other | | 0.1143 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48319 ave 48319 max 48319 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48319 Ave neighs/atom = 416.543 Neighbor list builds = 142 Dangerous builds = 99 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 898839 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 898839 -128.82095 -128.82095 -160.88361 -3.7145386 6.3872261 -485.32353 -128.82095 0 898900 -128.8321 -128.8321 7.3319488 1.7798942 20.637489 -0.42153682 -128.8321 0 899000 -128.83259 -128.83259 0.96744757 2.0324761 -0.25107408 1.1209407 -128.83259 0 899100 -128.83265 -128.83265 0.34406375 0.13561339 -0.1163932 1.0129711 -128.83265 0 899200 -128.83265 -128.83265 -0.038203106 -0.31443646 -0.48131097 0.68113812 -128.83265 0 899300 -128.83265 -128.83265 -0.027533753 -0.0063603185 -0.01175068 -0.064490259 -128.83265 0 899400 -128.83265 -128.83265 0.0014584 -0.0022073765 0.0036210813 0.0029614952 -128.83265 0 899500 -128.83265 -128.83265 -0.00070108117 -0.00048085144 -0.00080132587 -0.00082106621 -128.83265 0 899600 -128.83265 -128.83265 3.0539477e-05 0.00024743914 -0.00018793074 3.211003e-05 -128.83265 0 899700 -128.83265 -128.83265 1.7407029e-09 3.3424855e-09 -3.4696635e-10 2.2265895e-09 -128.83265 0 899800 -128.83265 -128.83265 -4.5792923e-10 -5.6940356e-10 2.1446313e-09 -2.9490154e-09 -128.83265 0 899815 -128.83265 -128.83265 -1.1130484e-09 2.6892771e-10 -2.2348629e-09 -1.3732099e-09 -128.83265 0 Loop time of 1.5822 on 1 procs for 976 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.820951116 -128.832654923 -128.832654923 Force two-norm initial, final = 1.38889 1.03742e-11 Force max component initial, final = 1.35995 6.25898e-12 Final line search alpha, max atom move = 1 6.25898e-12 Iterations, force evaluations = 976 1952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1987 | 1.1987 | 1.1987 | 0.0 | 75.76 Neigh | 0.15498 | 0.15498 | 0.15498 | 0.0 | 9.80 Comm | 0.06663 | 0.06663 | 0.06663 | 0.0 | 4.21 Output | 0.00031185 | 0.00031185 | 0.00031185 | 0.0 | 0.02 Modify | 0.001447 | 0.001447 | 0.001447 | 0.0 | 0.09 Other | | 0.1601 | | | 10.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48395 ave 48395 max 48395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48395 Ave neighs/atom = 417.198 Neighbor list builds = 148 Dangerous builds = 95 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 899815 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 899815 -128.92544 -128.92544 -172.07466 -20.354924 12.281125 -508.15017 -128.92544 0 899900 -128.93834 -128.93834 -53.847291 -36.443668 -68.338367 -56.759838 -128.93834 0 900000 -128.93857 -128.93857 0.13374137 0.47540615 0.22376349 -0.29794553 -128.93857 0 900100 -128.93857 -128.93857 0.40617258 0.23546895 0.46222794 0.52082084 -128.93857 0 900200 -128.93857 -128.93857 0.27152562 0.029797663 0.09616284 0.68861635 -128.93857 0 900300 -128.93857 -128.93857 0.11154121 0.15232166 0.10780116 0.074500803 -128.93857 0 900400 -128.93857 -128.93857 0.24457795 0.34735368 0.46149995 -0.075119777 -128.93857 0 900500 -128.93857 -128.93857 0.013175228 0.020426752 0.032525472 -0.01342654 -128.93857 0 900600 -128.93857 -128.93857 -0.0026493134 -0.013166715 -0.021068665 0.02628744 -128.93857 0 900700 -128.93857 -128.93857 -1.3654292e-05 0.00014513546 -0.00016588486 -2.0213485e-05 -128.93857 0 900747 -128.93857 -128.93857 1.8787963e-07 1.9042234e-06 1.2117793e-05 -1.3458378e-05 -128.93857 0 Loop time of 1.60488 on 1 procs for 932 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.92543909 -128.93857462 -128.93857462 Force two-norm initial, final = 1.45565 5.28064e-08 Force max component initial, final = 1.42304 3.76918e-08 Final line search alpha, max atom move = 1 3.76918e-08 Iterations, force evaluations = 932 1864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2017 | 1.2017 | 1.2017 | 0.0 | 74.88 Neigh | 0.16503 | 0.16503 | 0.16503 | 0.0 | 10.28 Comm | 0.069753 | 0.069753 | 0.069753 | 0.0 | 4.35 Output | 0.00033832 | 0.00033832 | 0.00033832 | 0.0 | 0.02 Modify | 0.0015006 | 0.0015006 | 0.0015006 | 0.0 | 0.09 Other | | 0.1666 | | | 10.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48395 ave 48395 max 48395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48395 Ave neighs/atom = 417.198 Neighbor list builds = 158 Dangerous builds = 111 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 900747 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 900747 -129.03433 -129.03433 -176.66321 -40.30916 20.648806 -510.32927 -129.03433 0 900800 -129.0471 -129.0471 -2.0509665 -13.286859 6.7902594 0.34370019 -129.0471 0 900900 -129.04773 -129.04773 1.4899795 -1.3825957 -2.5077107 8.3602449 -129.04773 0 901000 -129.04775 -129.04775 -0.41504065 -0.66832509 -0.52814489 -0.048651959 -129.04775 0 901100 -129.04775 -129.04775 0.309366 1.1174884 -2.8612134 2.671823 -129.04775 0 901200 -129.04775 -129.04775 0.031767543 0.015823083 0.050858361 0.028621185 -129.04775 0 901300 -129.04775 -129.04775 0.0010990511 6.4801966e-06 -0.0033224427 0.0066131158 -129.04775 0 901400 -129.04775 -129.04775 0.0015492486 0.0046194987 0.0028501828 -0.0028219357 -129.04775 0 901500 -129.04775 -129.04775 -3.6459984e-05 -0.00016139353 -5.4391472e-05 0.00010640505 -129.04775 0 901600 -129.04775 -129.04775 -1.4755941e-06 -1.6518943e-06 7.5139756e-06 -1.0288863e-05 -129.04775 0 901700 -129.04775 -129.04775 -2.1635669e-08 -3.9026591e-08 -1.3986016e-08 -1.18944e-08 -129.04775 0 901800 -129.04775 -129.04775 -3.0675794e-09 -2.1432806e-09 -3.3911778e-09 -3.6682798e-09 -129.04775 0 901816 -129.04775 -129.04775 -2.7523019e-09 -2.2473706e-09 -1.3149228e-08 7.139693e-09 -129.04775 0 Loop time of 1.86162 on 1 procs for 1069 steps with 116 atoms 97.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.034333431 -129.047747987 -129.047747987 Force two-norm initial, final = 1.46568 4.42458e-11 Force max component initial, final = 1.42823 3.67779e-11 Final line search alpha, max atom move = 1 3.67779e-11 Iterations, force evaluations = 1069 2138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4185 | 1.4185 | 1.4185 | 0.0 | 76.20 Neigh | 0.16877 | 0.16877 | 0.16877 | 0.0 | 9.07 Comm | 0.079523 | 0.079523 | 0.079523 | 0.0 | 4.27 Output | 0.00033808 | 0.00033808 | 0.00033808 | 0.0 | 0.02 Modify | 0.0017364 | 0.0017364 | 0.0017364 | 0.0 | 0.09 Other | | 0.1927 | | | 10.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48468 ave 48468 max 48468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48468 Ave neighs/atom = 417.828 Neighbor list builds = 160 Dangerous builds = 109 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 901816 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 901816 -129.13972 -129.13972 -165.45359 -65.088205 39.662457 -470.93502 -129.13972 0 901900 -129.15134 -129.15134 -1.679174 -8.0804414 -2.364965 5.4078845 -129.15134 0 902000 -129.15147 -129.15147 1.0674275 1.8481746 0.16124901 1.1928588 -129.15147 0 902100 -129.15148 -129.15148 -0.17290459 -1.1362865 0.27492757 0.34264515 -129.15148 0 902200 -129.15148 -129.15148 -0.00050579138 0.0038900973 -0.0022377676 -0.0031697038 -129.15148 0 902300 -129.15148 -129.15148 -2.7487086e-05 -1.6051542e-05 1.055663e-05 -7.6966346e-05 -129.15148 0 902400 -129.15148 -129.15148 -1.9643089e-05 2.5005805e-05 -0.00010426925 2.0334182e-05 -129.15148 0 902500 -129.15148 -129.15148 -5.2018149e-06 -1.4336325e-05 -5.5695208e-06 4.3004008e-06 -129.15148 0 902600 -129.15148 -129.15148 9.9429044e-09 -1.5486387e-08 -1.8128268e-08 6.3443369e-08 -129.15148 0 902617 -129.15148 -129.15148 7.2516794e-10 -5.8860837e-09 2.9190816e-09 5.1425059e-09 -129.15148 0 Loop time of 1.34763 on 1 procs for 801 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.139715295 -129.151478358 -129.151478358 Force two-norm initial, final = 1.36487 2.59242e-11 Force max component initial, final = 1.31716 1.64523e-11 Final line search alpha, max atom move = 1 1.64523e-11 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0007 | 1.0007 | 1.0007 | 0.0 | 74.26 Neigh | 0.15059 | 0.15059 | 0.15059 | 0.0 | 11.17 Comm | 0.059917 | 0.059917 | 0.059917 | 0.0 | 4.45 Output | 0.00028324 | 0.00028324 | 0.00028324 | 0.0 | 0.02 Modify | 0.0013027 | 0.0013027 | 0.0013027 | 0.0 | 0.10 Other | | 0.1348 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48516 ave 48516 max 48516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48516 Ave neighs/atom = 418.241 Neighbor list builds = 148 Dangerous builds = 100 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 902617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 902617 -129.22994 -129.22994 -142.6475 -93.149192 59.681235 -394.47454 -129.22994 0 902700 -129.23769 -129.23769 8.5880271 -6.0316286 12.687119 19.108591 -129.23769 0 902800 -129.23799 -129.23799 3.0374865 1.3499104 1.3499807 6.4125685 -129.23799 0 902900 -129.23801 -129.23801 -0.56854129 -0.4517152 0.067019023 -1.3209277 -129.23801 0 903000 -129.23801 -129.23801 0.09582788 0.11578737 0.024678135 0.14701814 -129.23801 0 903100 -129.23801 -129.23801 0.027435063 0.038837527 0.014780685 0.028686978 -129.23801 0 903200 -129.23801 -129.23801 0.00048259344 -0.0011400821 0.00026918741 0.002318675 -129.23801 0 903300 -129.23801 -129.23801 -0.0059166689 -0.0065588254 -0.0072169909 -0.0039741905 -129.23801 0 903400 -129.23801 -129.23801 -1.009033e-07 -1.1633633e-06 -1.0717057e-06 1.932359e-06 -129.23801 0 903500 -129.23801 -129.23801 -1.2487836e-07 3.0974092e-08 -1.5594835e-07 -2.4966082e-07 -129.23801 0 903535 -129.23801 -129.23801 1.2758079e-09 -2.0171109e-08 2.8408078e-08 -4.4095453e-09 -129.23801 0 Loop time of 1.63454 on 1 procs for 918 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.229938087 -129.238008106 -129.238008106 Force two-norm initial, final = 1.17045 1.0114e-10 Force max component initial, final = 1.10269 7.93647e-11 Final line search alpha, max atom move = 1 7.93647e-11 Iterations, force evaluations = 918 1836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1513 | 1.1513 | 1.1513 | 0.0 | 70.44 Neigh | 0.2546 | 0.2546 | 0.2546 | 0.0 | 15.58 Comm | 0.071209 | 0.071209 | 0.071209 | 0.0 | 4.36 Output | 0.00031161 | 0.00031161 | 0.00031161 | 0.0 | 0.02 Modify | 0.0012665 | 0.0012665 | 0.0012665 | 0.0 | 0.08 Other | | 0.1559 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48556 ave 48556 max 48556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48556 Ave neighs/atom = 418.586 Neighbor list builds = 233 Dangerous builds = 177 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 903535 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 903535 -129.29192 -129.29192 -100.40551 -122.93218 87.143133 -265.4275 -129.29192 0 903600 -129.29534 -129.29534 -7.9460922 -17.994321 -18.285809 12.441853 -129.29534 0 903700 -129.29553 -129.29553 -0.10371671 -0.14138179 0.1036124 -0.27338073 -129.29553 0 903800 -129.29553 -129.29553 0.028922429 0.010953265 -0.078986526 0.15480055 -129.29553 0 903900 -129.29553 -129.29553 0.080182314 -0.24631889 0.26269067 0.22417516 -129.29553 0 904000 -129.29553 -129.29553 0.0069772277 -0.012108692 0.0094734391 0.023566936 -129.29553 0 904086 -129.29553 -129.29553 0.00061569395 0.0012093085 0.00050809526 0.00012967807 -129.29553 0 Loop time of 1.34095 on 1 procs for 551 steps with 116 atoms 66.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.291918336 -129.295528491 -129.295528491 Force two-norm initial, final = 0.868409 3.74888e-06 Force max component initial, final = 0.741631 3.37842e-06 Final line search alpha, max atom move = 1 3.37842e-06 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98807 | 0.98807 | 0.98807 | 0.0 | 73.68 Neigh | 0.16403 | 0.16403 | 0.16403 | 0.0 | 12.23 Comm | 0.052199 | 0.052199 | 0.052199 | 0.0 | 3.89 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.01 Modify | 0.00074553 | 0.00074553 | 0.00074553 | 0.0 | 0.06 Other | | 0.1358 | | | 10.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48540 ave 48540 max 48540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48540 Ave neighs/atom = 418.448 Neighbor list builds = 98 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 904086 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 904086 -129.31711 -129.31711 -37.989165 -126.85514 114.48339 -101.59575 -129.31711 0 904100 -129.31762 -129.31762 0.17010445 -2.9873524 0.52245696 2.9752088 -129.31762 0 904200 -129.31771 -129.31771 -0.58106209 -0.93183533 -0.80919459 -0.002156345 -129.31771 0 904300 -129.31772 -129.31772 -0.048437563 -0.08347012 -0.045813486 -0.016029082 -129.31772 0 904400 -129.31772 -129.31772 0.014581285 0.0098659576 -0.009833491 0.043711387 -129.31772 0 904500 -129.31772 -129.31772 0.0067473927 0.0064879152 0.012974466 0.00077979713 -129.31772 0 904600 -129.31772 -129.31772 7.2693225e-05 6.0572718e-05 9.9935132e-05 5.7571825e-05 -129.31772 0 904700 -129.31772 -129.31772 1.1991769e-07 1.1943786e-07 1.8602049e-07 5.4294719e-08 -129.31772 0 904759 -129.31772 -129.31772 -2.1145668e-08 -2.2813573e-07 2.156981e-10 1.6448302e-07 -129.31772 0 Loop time of 1.12621 on 1 procs for 673 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.317114002 -129.317716451 -129.317716451 Force two-norm initial, final = 0.559023 7.86767e-10 Force max component initial, final = 0.354343 6.37329e-10 Final line search alpha, max atom move = 1 6.37329e-10 Iterations, force evaluations = 673 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86848 | 0.86848 | 0.86848 | 0.0 | 77.12 Neigh | 0.092333 | 0.092333 | 0.092333 | 0.0 | 8.20 Comm | 0.046674 | 0.046674 | 0.046674 | 0.0 | 4.14 Output | 0.00023508 | 0.00023508 | 0.00023508 | 0.0 | 0.02 Modify | 0.0010376 | 0.0010376 | 0.0010376 | 0.0 | 0.09 Other | | 0.1174 | | | 10.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48544 ave 48544 max 48544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48544 Ave neighs/atom = 418.483 Neighbor list builds = 92 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 904759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 904759 -129.30736 -129.30736 18.060363 -126.1737 131.40939 48.9454 -129.30736 0 904800 -129.30756 -129.30756 -0.32116675 -1.1591946 -0.30877779 0.5044721 -129.30756 0 904900 -129.30757 -129.30757 -0.025390961 -0.02522145 -0.0038660531 -0.04708538 -129.30757 0 905000 -129.30757 -129.30757 0.0091462914 0.0043355805 0.013503998 0.0095992955 -129.30757 0 905100 -129.30757 -129.30757 -5.1014934e-05 -5.2364648e-05 -2.7390339e-06 -9.7941121e-05 -129.30757 0 905200 -129.30757 -129.30757 4.1510377e-08 -6.2404111e-08 -1.3628598e-07 3.2322122e-07 -129.30757 0 905259 -129.30757 -129.30757 -1.4363654e-09 -1.7117068e-09 -2.4017186e-10 -2.3572176e-09 -129.30757 0 Loop time of 0.765476 on 1 procs for 500 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.307360768 -129.307570662 -129.307570662 Force two-norm initial, final = 0.527782 9.48823e-12 Force max component initial, final = 0.367026 6.58358e-12 Final line search alpha, max atom move = 1 6.58358e-12 Iterations, force evaluations = 500 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62509 | 0.62509 | 0.62509 | 0.0 | 81.66 Neigh | 0.028352 | 0.028352 | 0.028352 | 0.0 | 3.70 Comm | 0.02894 | 0.02894 | 0.02894 | 0.0 | 3.78 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.02 Modify | 0.00058413 | 0.00058413 | 0.00058413 | 0.0 | 0.08 Other | | 0.08234 | | | 10.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48544 ave 48544 max 48544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48544 Ave neighs/atom = 418.483 Neighbor list builds = 30 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 905259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 905259 -129.27389 -129.27389 59.673228 -114.11329 135.13422 157.99875 -129.27389 0 905300 -129.27504 -129.27504 14.516246 22.301592 8.7616744 12.485473 -129.27504 0 905400 -129.27513 -129.27513 -0.053215725 -0.12595536 0.073442999 -0.10713482 -129.27513 0 905500 -129.27513 -129.27513 0.056613394 -0.0047965878 -0.19767345 0.37231023 -129.27513 0 905600 -129.27513 -129.27513 -0.38060277 -0.42204016 -0.039945101 -0.67982304 -129.27513 0 905700 -129.27513 -129.27513 0.027765216 -0.00013435613 0.04997578 0.033454223 -129.27513 0 905800 -129.27513 -129.27513 0.042027423 0.056158596 -0.019175296 0.089098971 -129.27513 0 905900 -129.27513 -129.27513 0.005978012 -0.0041256971 0.012879535 0.0091801984 -129.27513 0 905934 -129.27513 -129.27513 0.0056849278 0.0012175125 0.0073224807 0.0085147904 -129.27513 0 Loop time of 1.09004 on 1 procs for 675 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.273889382 -129.275128429 -129.275128429 Force two-norm initial, final = 0.669993 4.21871e-05 Force max component initial, final = 0.44131 2.37818e-05 Final line search alpha, max atom move = 1 2.37818e-05 Iterations, force evaluations = 675 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84877 | 0.84877 | 0.84877 | 0.0 | 77.87 Neigh | 0.079738 | 0.079738 | 0.079738 | 0.0 | 7.32 Comm | 0.046564 | 0.046564 | 0.046564 | 0.0 | 4.27 Output | 0.00024724 | 0.00024724 | 0.00024724 | 0.0 | 0.02 Modify | 0.001091 | 0.001091 | 0.001091 | 0.0 | 0.10 Other | | 0.1136 | | | 10.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48552 ave 48552 max 48552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48552 Ave neighs/atom = 418.552 Neighbor list builds = 80 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 905934 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 905934 -129.22991 -129.22991 84.90226 -92.66068 128.81099 218.55647 -129.22991 0 906000 -129.23201 -129.23201 -16.329647 4.4727659 -23.833645 -29.628062 -129.23201 0 906100 -129.23207 -129.23207 0.28679839 -0.69075399 -0.052827603 1.6039768 -129.23207 0 906200 -129.23207 -129.23207 0.011504751 0.33921514 -0.16197436 -0.14272653 -129.23207 0 906300 -129.23207 -129.23207 0.00050447178 -0.0010038835 0.00023602984 0.002281269 -129.23207 0 906400 -129.23207 -129.23207 4.7152888e-06 4.7480163e-06 4.4326018e-06 4.9652483e-06 -129.23207 0 906500 -129.23207 -129.23207 -2.5327543e-10 9.1698609e-09 1.1666525e-08 -2.1596212e-08 -129.23207 0 906569 -129.23207 -129.23207 -9.4869794e-10 5.6486721e-09 -2.3132301e-09 -6.1815358e-09 -129.23207 0 Loop time of 1.09049 on 1 procs for 635 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.229910583 -129.232066165 -129.232066165 Force two-norm initial, final = 0.766565 2.48384e-11 Force max component initial, final = 0.610552 1.72677e-11 Final line search alpha, max atom move = 1 1.72677e-11 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82545 | 0.82545 | 0.82545 | 0.0 | 75.70 Neigh | 0.1045 | 0.1045 | 0.1045 | 0.0 | 9.58 Comm | 0.046761 | 0.046761 | 0.046761 | 0.0 | 4.29 Output | 0.0002389 | 0.0002389 | 0.0002389 | 0.0 | 0.02 Modify | 0.0010395 | 0.0010395 | 0.0010395 | 0.0 | 0.10 Other | | 0.1125 | | | 10.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48520 ave 48520 max 48520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48520 Ave neighs/atom = 418.276 Neighbor list builds = 90 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 906569 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 906569 -129.18531 -129.18531 88.861729 -76.905789 111.37621 232.11477 -129.18531 0 906600 -129.18743 -129.18743 -22.869598 -32.960095 8.0029541 -43.651653 -129.18743 0 906700 -129.18761 -129.18761 0.61726058 -0.082507367 0.23984533 1.6944438 -129.18761 0 906800 -129.18763 -129.18763 0.17565907 -0.55079356 1.4061784 -0.32840762 -129.18763 0 906900 -129.18763 -129.18763 -0.24911528 -0.59193223 -0.34578256 0.19036895 -129.18763 0 907000 -129.18763 -129.18763 0.11215508 0.011453424 -0.36706205 0.69207386 -129.18763 0 907100 -129.18763 -129.18763 0.0024872253 0.059242769 0.056871707 -0.1086528 -129.18763 0 907200 -129.18763 -129.18763 0.0032355176 0.0020790602 0.0017850524 0.0058424401 -129.18763 0 907300 -129.18763 -129.18763 0.010861779 -0.014905084 0.035398848 0.012091573 -129.18763 0 907400 -129.18763 -129.18763 -2.7246354e-06 4.7970148e-05 9.3533119e-06 -6.5497367e-05 -129.18763 0 907500 -129.18763 -129.18763 -2.2574382e-05 -2.0742796e-05 -2.1811598e-05 -2.5168753e-05 -129.18763 0 907600 -129.18763 -129.18763 -2.2363701e-08 5.8595781e-09 2.6478049e-07 -3.3773117e-07 -129.18763 0 907641 -129.18763 -129.18763 -2.7409005e-08 1.5814953e-09 4.2749702e-08 -1.2655821e-07 -129.18763 0 Loop time of 1.83973 on 1 procs for 1072 steps with 116 atoms 98.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.185310199 -129.187630053 -129.187630053 Force two-norm initial, final = 0.763843 3.77374e-10 Force max component initial, final = 0.648573 3.5361e-10 Final line search alpha, max atom move = 1 3.5361e-10 Iterations, force evaluations = 1072 2144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3925 | 1.3925 | 1.3925 | 0.0 | 75.69 Neigh | 0.16605 | 0.16605 | 0.16605 | 0.0 | 9.03 Comm | 0.079785 | 0.079785 | 0.079785 | 0.0 | 4.34 Output | 0.00045967 | 0.00045967 | 0.00045967 | 0.0 | 0.02 Modify | 0.001786 | 0.001786 | 0.001786 | 0.0 | 0.10 Other | | 0.1991 | | | 10.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48496 ave 48496 max 48496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48496 Ave neighs/atom = 418.069 Neighbor list builds = 149 Dangerous builds = 99 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 907641 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 907641 -129.14603 -129.14603 75.490817 -61.134624 87.06378 200.5433 -129.14603 0 907700 -129.14776 -129.14776 9.6469277 27.114054 -9.1237459 10.950475 -129.14776 0 907800 -129.14784 -129.14784 -0.46576274 -0.093496342 -0.68895096 -0.61484092 -129.14784 0 907900 -129.14784 -129.14784 0.028576715 -0.066186413 0.25365504 -0.10173848 -129.14784 0 908000 -129.14784 -129.14784 -0.14007052 -0.10106631 -0.20089958 -0.11824567 -129.14784 0 908100 -129.14784 -129.14784 0.00059947455 0.018945998 -0.024681273 0.007533699 -129.14784 0 908200 -129.14784 -129.14784 -0.0040063504 -0.0057356802 -0.0050507496 -0.0012326213 -129.14784 0 908300 -129.14784 -129.14784 0.00013884967 0.0014284555 7.0040135e-05 -0.0010819466 -129.14784 0 908400 -129.14784 -129.14784 -1.6106978e-08 -1.7812936e-08 -2.9164517e-08 -1.3434801e-09 -129.14784 0 908426 -129.14784 -129.14784 2.0431405e-08 2.4463754e-08 1.6291596e-08 2.0538865e-08 -129.14784 0 Loop time of 1.30643 on 1 procs for 785 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.146030547 -129.147842637 -129.147842637 Force two-norm initial, final = 0.64673 1.06669e-10 Force max component initial, final = 0.560492 6.8394e-11 Final line search alpha, max atom move = 1 6.8394e-11 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0201 | 1.0201 | 1.0201 | 0.0 | 78.08 Neigh | 0.090529 | 0.090529 | 0.090529 | 0.0 | 6.93 Comm | 0.056278 | 0.056278 | 0.056278 | 0.0 | 4.31 Output | 0.00030208 | 0.00030208 | 0.00030208 | 0.0 | 0.02 Modify | 0.0012319 | 0.0012319 | 0.0012319 | 0.0 | 0.09 Other | | 0.138 | | | 10.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48496 ave 48496 max 48496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48496 Ave neighs/atom = 418.069 Neighbor list builds = 80 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 908426 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 908426 -129.11504 -129.11504 59.973103 -43.925452 64.398655 159.44611 -129.11504 0 908500 -129.11616 -129.11616 -0.9865073 0.98583082 -5.4775076 1.5321549 -129.11616 0 908600 -129.11619 -129.11619 2.8662498 4.8184496 4.391371 -0.61107125 -129.11619 0 908700 -129.11619 -129.11619 0.0039838894 0.01172721 -0.017741811 0.017966269 -129.11619 0 908800 -129.11619 -129.11619 0.0062922669 0.065016447 -0.038044557 -0.0080950897 -129.11619 0 908900 -129.11619 -129.11619 0.00018067337 0.00016396634 0.00018111812 0.00019693565 -129.11619 0 909000 -129.11619 -129.11619 1.0903342e-05 -2.9751663e-06 -5.7358526e-06 4.1421045e-05 -129.11619 0 909100 -129.11619 -129.11619 2.8687543e-07 -1.0718368e-06 1.0163101e-06 9.1615296e-07 -129.11619 0 909109 -129.11619 -129.11619 1.0790583e-07 4.1290564e-08 7.935822e-08 2.0306871e-07 -129.11619 0 Loop time of 1.1782 on 1 procs for 683 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.11504319 -129.116190255 -129.116190255 Force two-norm initial, final = 0.50593 8.63185e-10 Force max component initial, final = 0.445723 5.67652e-10 Final line search alpha, max atom move = 1 5.67652e-10 Iterations, force evaluations = 683 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90486 | 0.90486 | 0.90486 | 0.0 | 76.80 Neigh | 0.099712 | 0.099712 | 0.099712 | 0.0 | 8.46 Comm | 0.050198 | 0.050198 | 0.050198 | 0.0 | 4.26 Output | 0.00026679 | 0.00026679 | 0.00026679 | 0.0 | 0.02 Modify | 0.0011809 | 0.0011809 | 0.0011809 | 0.0 | 0.10 Other | | 0.122 | | | 10.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48504 ave 48504 max 48504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48504 Ave neighs/atom = 418.138 Neighbor list builds = 92 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 909109 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 909109 -129.09422 -129.09422 42.417668 -26.531348 43.487312 110.29704 -129.09422 0 909200 -129.09474 -129.09474 1.4917631 1.1473299 2.7938196 0.53413976 -129.09474 0 909300 -129.09475 -129.09475 0.91995054 0.86559582 0.8738102 1.0204456 -129.09475 0 909400 -129.09476 -129.09476 0.20774042 0.25707627 0.23895789 0.1271871 -129.09476 0 909500 -129.09476 -129.09476 -0.0025931363 0.040186994 -0.089089375 0.041122972 -129.09476 0 909600 -129.09476 -129.09476 -0.091335659 -0.099024745 -0.091808809 -0.083173422 -129.09476 0 909700 -129.09476 -129.09476 -0.024029693 -0.011215829 -0.0091642668 -0.051708984 -129.09476 0 909800 -129.09476 -129.09476 -0.021110732 0.00054706392 -0.011659067 -0.052220194 -129.09476 0 909900 -129.09476 -129.09476 -0.0064627855 0.0026096804 0.022901794 -0.044899831 -129.09476 0 910000 -129.09476 -129.09476 -0.0018688845 0.016869723 0.00087025635 -0.023346633 -129.09476 0 910048 -129.09476 -129.09476 -0.0005872358 -0.0009690086 0.0019658563 -0.0027585551 -129.09476 0 Loop time of 1.53751 on 1 procs for 939 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.094217486 -129.094755315 -129.094755315 Force two-norm initial, final = 0.346227 1.79067e-05 Force max component initial, final = 0.308382 7.71259e-06 Final line search alpha, max atom move = 1 7.71259e-06 Iterations, force evaluations = 939 1878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1993 | 1.1993 | 1.1993 | 0.0 | 78.00 Neigh | 0.11098 | 0.11098 | 0.11098 | 0.0 | 7.22 Comm | 0.065072 | 0.065072 | 0.065072 | 0.0 | 4.23 Output | 0.00028324 | 0.00028324 | 0.00028324 | 0.0 | 0.02 Modify | 0.0014617 | 0.0014617 | 0.0014617 | 0.0 | 0.10 Other | | 0.1604 | | | 10.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48544 ave 48544 max 48544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48544 Ave neighs/atom = 418.483 Neighbor list builds = 106 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 910048 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 910048 -129.08438 -129.08438 18.679578 -14.458247 19.173326 51.323653 -129.08438 0 910100 -129.0845 -129.0845 0.40826295 -4.1801638 5.3820084 0.022944258 -129.0845 0 910200 -129.0845 -129.0845 0.43671736 0.93463443 0.063024649 0.312493 -129.0845 0 910300 -129.0845 -129.0845 -0.055748721 -0.37358906 0.061278594 0.14506431 -129.0845 0 910400 -129.0845 -129.0845 0.018658773 0.055706785 0.056381736 -0.056112201 -129.0845 0 910500 -129.0845 -129.0845 0.11360999 0.13310005 0.20488516 0.0028447723 -129.0845 0 910600 -129.0845 -129.0845 -0.00940025 0.035797411 -0.066083205 0.0020850438 -129.0845 0 910700 -129.0845 -129.0845 0.00038301304 -0.012621238 0.0039912917 0.009778985 -129.0845 0 910800 -129.0845 -129.0845 -0.0022611209 -0.0028647221 -0.0015469623 -0.0023716783 -129.0845 0 910900 -129.0845 -129.0845 -6.7118273e-08 2.4742031e-06 2.837813e-06 -5.5133709e-06 -129.0845 0 910905 -129.0845 -129.0845 -7.431625e-07 -6.4816777e-07 -7.1630959e-07 -8.6501015e-07 -129.0845 0 Loop time of 1.34728 on 1 procs for 857 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.084377225 -129.084499905 -129.084499905 Force two-norm initial, final = 0.161645 3.94503e-09 Force max component initial, final = 0.143514 2.41877e-09 Final line search alpha, max atom move = 1 2.41877e-09 Iterations, force evaluations = 857 1714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0997 | 1.0997 | 1.0997 | 0.0 | 81.62 Neigh | 0.041861 | 0.041861 | 0.041861 | 0.0 | 3.11 Comm | 0.055565 | 0.055565 | 0.055565 | 0.0 | 4.12 Output | 0.00027108 | 0.00027108 | 0.00027108 | 0.0 | 0.02 Modify | 0.0014353 | 0.0014353 | 0.0014353 | 0.0 | 0.11 Other | | 0.1485 | | | 11.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48592 ave 48592 max 48592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48592 Ave neighs/atom = 418.897 Neighbor list builds = 42 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 910905 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 910905 -129.08574 -129.08574 -2.7375998 -0.093490408 -2.2931442 -5.8261647 -129.08574 0 911000 -129.08574 -129.08574 0.052731 0.027098062 0.0098583477 0.12123659 -129.08574 0 911100 -129.08574 -129.08574 0.061999044 -0.006154518 0.018136273 0.17401538 -129.08574 0 911200 -129.08574 -129.08574 0.021438403 0.012196913 0.015546021 0.036572275 -129.08574 0 911300 -129.08574 -129.08574 0.0019705825 0.0035567947 0.0012635604 0.0010913924 -129.08574 0 911400 -129.08574 -129.08574 0.00023416753 0.0012174122 -0.00015513157 -0.00035977806 -129.08574 0 911500 -129.08574 -129.08574 3.8096382e-05 -5.4208828e-06 -4.7825079e-06 0.00012449254 -129.08574 0 911600 -129.08574 -129.08574 1.2379575e-06 -4.6101511e-07 2.071522e-06 2.1033656e-06 -129.08574 0 911666 -129.08574 -129.08574 -3.3742181e-09 -1.8467763e-09 -6.6241128e-09 -1.6517653e-09 -129.08574 0 Loop time of 1.12208 on 1 procs for 761 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.08573907 -129.085740401 -129.085740401 Force two-norm initial, final = 0.0177892 1.39971e-10 Force max component initial, final = 0.0162924 3.0179e-11 Final line search alpha, max atom move = 1 3.0179e-11 Iterations, force evaluations = 761 1522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94582 | 0.94582 | 0.94582 | 0.0 | 84.29 Neigh | 0.002341 | 0.002341 | 0.002341 | 0.0 | 0.21 Comm | 0.043919 | 0.043919 | 0.043919 | 0.0 | 3.91 Output | 0.00022364 | 0.00022364 | 0.00022364 | 0.0 | 0.02 Modify | 0.0011401 | 0.0011401 | 0.0011401 | 0.0 | 0.10 Other | | 0.1286 | | | 11.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48592 ave 48592 max 48592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48592 Ave neighs/atom = 418.897 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 911666 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 911666 -129.09826 -129.09826 -23.953032 14.021495 -23.316726 -62.563865 -129.09826 0 911700 -129.09842 -129.09842 -10.113344 -4.1889385 -15.028107 -11.122986 -129.09842 0 911800 -129.09843 -129.09843 -0.041317035 -0.038586561 -0.071354996 -0.014009547 -129.09843 0 911900 -129.09843 -129.09843 0.0041707031 -0.00032280396 -0.0019870278 0.014821941 -129.09843 0 912000 -129.09843 -129.09843 0.00030891805 0.0061383314 -0.0037333625 -0.0014782148 -129.09843 0 912100 -129.09843 -129.09843 3.111325e-07 2.9673591e-07 3.3232922e-07 3.0433237e-07 -129.09843 0 912200 -129.09843 -129.09843 -3.6935337e-09 -3.8715783e-09 -2.5417703e-10 -6.9548457e-09 -129.09843 0 912210 -129.09843 -129.09843 -6.455481e-09 -9.0312929e-09 -5.8263706e-09 -4.5087796e-09 -129.09843 0 Loop time of 0.8586 on 1 procs for 544 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.098255138 -129.098432103 -129.098432103 Force two-norm initial, final = 0.194401 3.91025e-11 Force max component initial, final = 0.174953 2.52528e-11 Final line search alpha, max atom move = 1 2.52528e-11 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69261 | 0.69261 | 0.69261 | 0.0 | 80.67 Neigh | 0.038789 | 0.038789 | 0.038789 | 0.0 | 4.52 Comm | 0.033808 | 0.033808 | 0.033808 | 0.0 | 3.94 Output | 0.00022197 | 0.00022197 | 0.00022197 | 0.0 | 0.03 Modify | 0.00085068 | 0.00085068 | 0.00085068 | 0.0 | 0.10 Other | | 0.09232 | | | 10.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48624 ave 48624 max 48624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48624 Ave neighs/atom = 419.172 Neighbor list builds = 34 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 912210 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 912210 -129.12156 -129.12156 -42.652869 30.094698 -43.803025 -114.25028 -129.12156 0 912300 -129.12216 -129.12216 -0.95698367 -1.3720181 -0.16203272 -1.3369002 -129.12216 0 912400 -129.12217 -129.12217 0.37406663 1.8574627 -0.5112689 -0.22399394 -129.12217 0 912500 -129.12217 -129.12217 0.16792296 -0.14085521 0.066798595 0.5778255 -129.12217 0 912600 -129.12217 -129.12217 -0.0042142674 -0.029846331 -0.0004067427 0.017610271 -129.12217 0 912700 -129.12217 -129.12217 -0.00024173527 -0.00060379358 0.0026220422 -0.0027434544 -129.12217 0 912800 -129.12217 -129.12217 -2.6273814e-06 3.9089013e-06 -7.319973e-06 -4.4710725e-06 -129.12217 0 912900 -129.12217 -129.12217 -3.8310976e-07 1.7915e-06 1.9540527e-08 -2.9603698e-06 -129.12217 0 913000 -129.12217 -129.12217 -5.7609393e-09 1.2893293e-08 -2.6630858e-08 -3.545253e-09 -129.12217 0 913050 -129.12217 -129.12217 7.4501787e-09 9.1417117e-09 1.0531981e-08 2.6768433e-09 -129.12217 0 Loop time of 1.36872 on 1 procs for 840 steps with 116 atoms 97.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.121560983 -129.12217322 -129.12217322 Force two-norm initial, final = 0.359067 3.97787e-11 Force max component initial, final = 0.319466 2.94464e-11 Final line search alpha, max atom move = 1 2.94464e-11 Iterations, force evaluations = 840 1680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0846 | 1.0846 | 1.0846 | 0.0 | 79.25 Neigh | 0.091815 | 0.091815 | 0.091815 | 0.0 | 6.71 Comm | 0.052457 | 0.052457 | 0.052457 | 0.0 | 3.83 Output | 0.00026321 | 0.00026321 | 0.00026321 | 0.0 | 0.02 Modify | 0.0010569 | 0.0010569 | 0.0010569 | 0.0 | 0.08 Other | | 0.1385 | | | 10.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48621 ave 48621 max 48621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48621 Ave neighs/atom = 419.147 Neighbor list builds = 96 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 913050 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 913050 -129.15468 -129.15468 -58.43468 45.318643 -63.381695 -157.24099 -129.15468 0 913100 -129.15583 -129.15583 -6.5577172 5.4309691 -17.068646 -8.0354747 -129.15583 0 913200 -129.15589 -129.15589 0.01911607 0.084133399 -0.21635191 0.18956672 -129.15589 0 913300 -129.15589 -129.15589 -0.032654357 -0.065782078 -0.011125991 -0.021055003 -129.15589 0 913400 -129.15589 -129.15589 -0.0012265838 0.0090445756 -0.006572933 -0.0061513939 -129.15589 0 913500 -129.15589 -129.15589 -2.7033519e-05 5.3297389e-05 -0.00010120985 -3.3188096e-05 -129.15589 0 913600 -129.15589 -129.15589 6.0846324e-06 1.2933914e-05 9.9935354e-06 -4.6735523e-06 -129.15589 0 913624 -129.15589 -129.15589 5.2992338e-08 -3.3546875e-07 4.3806995e-07 5.6375812e-08 -129.15589 0 Loop time of 0.958165 on 1 procs for 574 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.154678976 -129.155887603 -129.155887603 Force two-norm initial, final = 0.500136 5.0092e-09 Force max component initial, final = 0.43962 1.22461e-09 Final line search alpha, max atom move = 1 1.22461e-09 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72244 | 0.72244 | 0.72244 | 0.0 | 75.40 Neigh | 0.095921 | 0.095921 | 0.095921 | 0.0 | 10.01 Comm | 0.04084 | 0.04084 | 0.04084 | 0.0 | 4.26 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.02 Modify | 0.00093126 | 0.00093126 | 0.00093126 | 0.0 | 0.10 Other | | 0.09785 | | | 10.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48613 ave 48613 max 48613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48613 Ave neighs/atom = 419.078 Neighbor list builds = 90 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 913624 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 913624 -129.19545 -129.19545 -71.681373 58.723719 -82.880451 -190.88739 -129.19545 0 913700 -129.19722 -129.19722 -1.1451367 -11.628571 5.0305163 3.1626449 -129.19722 0 913800 -129.19726 -129.19726 -0.008945012 -1.0969447 0.65363659 0.41647306 -129.19726 0 913900 -129.19726 -129.19726 0.038313461 0.040712458 0.035327232 0.038900692 -129.19726 0 914000 -129.19726 -129.19726 0.0077153143 -0.079984141 0.084701251 0.018428833 -129.19726 0 914100 -129.19726 -129.19726 -0.0010339038 -0.0035435273 -0.00076753697 0.0012093527 -129.19726 0 914200 -129.19726 -129.19726 3.3987188e-06 -1.1153863e-05 -9.0018874e-06 3.0351907e-05 -129.19726 0 914300 -129.19726 -129.19726 5.4130879e-07 -4.3080532e-08 8.7647622e-07 7.9053067e-07 -129.19726 0 914400 -129.19726 -129.19726 -1.0431282e-08 7.5466419e-09 -3.6940719e-08 -1.8997703e-09 -129.19726 0 914428 -129.19726 -129.19726 -4.4896521e-09 -3.1988996e-09 -4.1921806e-09 -6.0778762e-09 -129.19726 0 Loop time of 1.34385 on 1 procs for 804 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.195446982 -129.197261932 -129.197261932 Force two-norm initial, final = 0.615897 2.46583e-11 Force max component initial, final = 0.533597 1.69905e-11 Final line search alpha, max atom move = 1 1.69905e-11 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0366 | 1.0366 | 1.0366 | 0.0 | 77.14 Neigh | 0.10447 | 0.10447 | 0.10447 | 0.0 | 7.77 Comm | 0.056762 | 0.056762 | 0.056762 | 0.0 | 4.22 Output | 0.00032806 | 0.00032806 | 0.00032806 | 0.0 | 0.02 Modify | 0.0013359 | 0.0013359 | 0.0013359 | 0.0 | 0.10 Other | | 0.1444 | | | 10.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48573 ave 48573 max 48573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48573 Ave neighs/atom = 418.733 Neighbor list builds = 102 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 914428 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 914428 -129.24018 -129.24018 -80.179786 73.440827 -101.26052 -212.71967 -129.24018 0 914500 -129.24233 -129.24233 -8.6030217 -20.583512 2.9298498 -8.1554027 -129.24233 0 914600 -129.24237 -129.24237 -1.4966149 -3.2473586 -0.48473962 -0.75774633 -129.24237 0 914700 -129.24237 -129.24237 -0.44485228 -0.51721118 -0.31684294 -0.50050272 -129.24237 0 914800 -129.24237 -129.24237 0.021068396 -0.0027893151 -0.013358 0.079352503 -129.24237 0 914900 -129.24237 -129.24237 0.019113864 -0.02370887 0.082224343 -0.0011738794 -129.24237 0 915000 -129.24237 -129.24237 9.2782361e-05 0.00040973274 -7.2699543e-05 -5.8686118e-05 -129.24237 0 915100 -129.24237 -129.24237 -1.5058669e-05 -6.5123168e-06 3.4175873e-06 -4.2081278e-05 -129.24237 0 915197 -129.24237 -129.24237 2.9372372e-08 -2.8668733e-07 8.5512625e-08 2.8929182e-07 -129.24237 0 Loop time of 1.29345 on 1 procs for 769 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.240183501 -129.242370782 -129.242370782 Force two-norm initial, final = 0.701527 1.19872e-09 Force max component initial, final = 0.594499 8.08544e-10 Final line search alpha, max atom move = 1 8.08544e-10 Iterations, force evaluations = 769 1538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99803 | 0.99803 | 0.99803 | 0.0 | 77.16 Neigh | 0.095511 | 0.095511 | 0.095511 | 0.0 | 7.38 Comm | 0.052668 | 0.052668 | 0.052668 | 0.0 | 4.07 Output | 0.00026798 | 0.00026798 | 0.00026798 | 0.0 | 0.02 Modify | 0.0011775 | 0.0011775 | 0.0011775 | 0.0 | 0.09 Other | | 0.1458 | | | 11.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48605 ave 48605 max 48605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48605 Ave neighs/atom = 419.009 Neighbor list builds = 94 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 915197 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 915197 -129.28268 -129.28268 -72.14752 91.666898 -116.78032 -191.32914 -129.28268 0 915200 -129.28285 -129.28285 13.385239 -48.423241 55.226622 33.352338 -129.28285 0 915300 -129.28456 -129.28456 0.94613119 0.79779407 1.1167003 0.92389918 -129.28456 0 915400 -129.28458 -129.28458 0.14898565 0.044217215 0.17684629 0.22589345 -129.28458 0 915500 -129.28458 -129.28458 0.0221052 0.073062324 0.15964627 -0.16639299 -129.28458 0 915600 -129.28458 -129.28458 -0.00036665471 -0.0012818822 -0.00075349084 0.00093540892 -129.28458 0 915652 -129.28458 -129.28458 -2.6049271e-05 -5.590562e-05 -0.00015369977 0.00013145758 -129.28458 0 Loop time of 0.826296 on 1 procs for 455 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.282676195 -129.28457886 -129.28457886 Force two-norm initial, final = 0.687233 6.76669e-07 Force max component initial, final = 0.534592 4.2943e-07 Final line search alpha, max atom move = 1 4.2943e-07 Iterations, force evaluations = 455 910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58826 | 0.58826 | 0.58826 | 0.0 | 71.19 Neigh | 0.12002 | 0.12002 | 0.12002 | 0.0 | 14.53 Comm | 0.03653 | 0.03653 | 0.03653 | 0.0 | 4.42 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.02 Modify | 0.00074005 | 0.00074005 | 0.00074005 | 0.0 | 0.09 Other | | 0.08057 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48621 ave 48621 max 48621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48621 Ave neighs/atom = 419.147 Neighbor list builds = 106 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 915652 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 915652 -129.31308 -129.31308 -50.62873 109.40249 -126.78465 -134.50402 -129.31308 0 915700 -129.31404 -129.31404 -3.5183483 -1.7531217 -5.7832634 -3.0186596 -129.31404 0 915800 -129.31407 -129.31407 -0.5924611 -1.6518841 -2.3322649 2.2067657 -129.31407 0 915900 -129.31407 -129.31407 0.039886903 0.11684761 0.16193549 -0.15912239 -129.31407 0 916000 -129.31407 -129.31407 -0.065275913 -0.099593834 -0.077884176 -0.018349729 -129.31407 0 916100 -129.31407 -129.31407 -0.015439885 -0.0062104923 -0.010392771 -0.02971639 -129.31407 0 916200 -129.31407 -129.31407 -0.0031353999 -0.0058269968 -0.0030381852 -0.0005410176 -129.31407 0 916300 -129.31407 -129.31407 -0.0010256969 0.00098155361 -0.00085038584 -0.0032082584 -129.31407 0 916400 -129.31407 -129.31407 2.6308133e-06 2.8383536e-05 5.6198087e-05 -7.6689183e-05 -129.31407 0 916500 -129.31407 -129.31407 -2.3944682e-06 -7.8924152e-06 -3.0411968e-06 3.7502073e-06 -129.31407 0 916503 -129.31407 -129.31407 -2.2404922e-06 -5.0697653e-06 -4.6172826e-06 2.9655715e-06 -129.31407 0 Loop time of 1.39415 on 1 procs for 851 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.313083466 -129.31407415 -129.31407415 Force two-norm initial, final = 0.606015 4.9532e-08 Force max component initial, final = 0.37574 1.41568e-08 Final line search alpha, max atom move = 1 1.41568e-08 Iterations, force evaluations = 851 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.089 | 1.089 | 1.089 | 0.0 | 78.11 Neigh | 0.099094 | 0.099094 | 0.099094 | 0.0 | 7.11 Comm | 0.057104 | 0.057104 | 0.057104 | 0.0 | 4.10 Output | 0.00030828 | 0.00030828 | 0.00030828 | 0.0 | 0.02 Modify | 0.0012639 | 0.0012639 | 0.0012639 | 0.0 | 0.09 Other | | 0.1474 | | | 10.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48613 ave 48613 max 48613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48613 Ave neighs/atom = 419.078 Neighbor list builds = 88 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 916503 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 916503 -129.31912 -129.31912 -8.7021123 125.71099 -127.70773 -24.109595 -129.31912 0 916600 -129.31924 -129.31924 0.27176042 1.1959141 0.44927293 -0.82990572 -129.31924 0 916700 -129.31924 -129.31924 0.021977564 0.16798461 0.089510594 -0.19156252 -129.31924 0 916800 -129.31924 -129.31924 0.29182888 0.23756388 0.1924914 0.44543135 -129.31924 0 916900 -129.31924 -129.31924 -0.0019573904 -0.0058872143 -0.036786495 0.036801539 -129.31924 0 917000 -129.31924 -129.31924 4.8055876e-05 0.00015122522 -0.00027727732 0.00027021973 -129.31924 0 917100 -129.31924 -129.31924 -4.88272e-05 -3.8938746e-05 -4.0684744e-05 -6.685811e-05 -129.31924 0 917200 -129.31924 -129.31924 -5.0145569e-07 -9.117884e-07 -2.9972176e-07 -2.928569e-07 -129.31924 0 917262 -129.31924 -129.31924 -4.9968144e-08 -3.1135362e-08 -6.9922055e-08 -4.8847014e-08 -129.31924 0 Loop time of 1.181 on 1 procs for 759 steps with 116 atoms 98.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.319118547 -129.319242147 -129.319242147 Force two-norm initial, final = 0.505269 2.55414e-10 Force max component initial, final = 0.356704 1.95348e-10 Final line search alpha, max atom move = 1 1.95348e-10 Iterations, force evaluations = 759 1518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9782 | 0.9782 | 0.9782 | 0.0 | 82.83 Neigh | 0.023435 | 0.023435 | 0.023435 | 0.0 | 1.98 Comm | 0.047509 | 0.047509 | 0.047509 | 0.0 | 4.02 Output | 0.00032783 | 0.00032783 | 0.00032783 | 0.0 | 0.03 Modify | 0.001188 | 0.001188 | 0.001188 | 0.0 | 0.10 Other | | 0.1303 | | | 11.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48613 ave 48613 max 48613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48613 Ave neighs/atom = 419.078 Neighbor list builds = 22 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 917262 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 917262 -129.28988 -129.28988 51.418559 133.78263 -117.37512 137.84817 -129.28988 0 917300 -129.29081 -129.29081 -0.10032705 3.1810001 6.8102031 -10.292184 -129.29081 0 917400 -129.29086 -129.29086 -0.11603069 -0.11115456 -0.32709581 0.090158296 -129.29086 0 917500 -129.29086 -129.29086 -0.3698966 -0.57551026 -0.2452208 -0.28895875 -129.29086 0 917600 -129.29086 -129.29086 0.086655135 0.089389315 0.092052228 0.078523861 -129.29086 0 917700 -129.29086 -129.29086 -0.0015401443 0.0031142479 -0.0031931648 -0.0045415161 -129.29086 0 917800 -129.29086 -129.29086 -0.0039920105 0.0020284983 -0.0080089401 -0.0059955896 -129.29086 0 917900 -129.29086 -129.29086 -0.0015513322 0.0035504434 -0.0011306223 -0.0070738176 -129.29086 0 918000 -129.29086 -129.29086 -0.0026238082 -0.001980488 -0.0020271602 -0.0038637765 -129.29086 0 918100 -129.29086 -129.29086 -3.2623031e-08 4.8661835e-08 -1.1512347e-06 1.0047038e-06 -129.29086 0 918166 -129.29086 -129.29086 -1.6556052e-10 9.7450349e-11 -5.2949232e-10 -6.46396e-11 -129.29086 0 Loop time of 1.44745 on 1 procs for 904 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.289884051 -129.290857412 -129.290857412 Force two-norm initial, final = 0.63484 4.70513e-11 Force max component initial, final = 0.385018 1.04529e-11 Final line search alpha, max atom move = 1 1.04529e-11 Iterations, force evaluations = 904 1808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1586 | 1.1586 | 1.1586 | 0.0 | 80.04 Neigh | 0.068973 | 0.068973 | 0.068973 | 0.0 | 4.77 Comm | 0.060195 | 0.060195 | 0.060195 | 0.0 | 4.16 Output | 0.00033164 | 0.00033164 | 0.00033164 | 0.0 | 0.02 Modify | 0.0014985 | 0.0014985 | 0.0014985 | 0.0 | 0.10 Other | | 0.1579 | | | 10.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48621 ave 48621 max 48621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48621 Ave neighs/atom = 419.147 Neighbor list builds = 71 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 918166 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 918166 -129.22271 -129.22271 119.4057 129.49194 -96.288853 325.01402 -129.22271 0 918200 -129.2271 -129.2271 -63.750706 -79.93529 -33.623352 -77.693476 -129.2271 0 918300 -129.22742 -129.22742 0.28461353 -0.42393893 -1.0073121 2.2850917 -129.22742 0 918400 -129.22743 -129.22743 0.070487229 0.17402411 -0.11798076 0.15541833 -129.22743 0 918500 -129.22743 -129.22743 -0.083432701 0.46472066 -0.49804084 -0.21697792 -129.22743 0 918600 -129.22743 -129.22743 -0.0071989625 -0.0086419253 -0.0055238003 -0.0074311618 -129.22743 0 918700 -129.22743 -129.22743 0.0018784403 0.0020055974 0.0018846186 0.0017451048 -129.22743 0 918800 -129.22743 -129.22743 -0.00024238698 -0.0016809808 0.00056589977 0.00038792013 -129.22743 0 918868 -129.22743 -129.22743 -1.0381724e-05 -1.0582248e-05 -1.0465703e-05 -1.009722e-05 -129.22743 0 Loop time of 1.17382 on 1 procs for 702 steps with 116 atoms 96.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.22271416 -129.227426769 -129.227426769 Force two-norm initial, final = 1.03432 8.37836e-08 Force max component initial, final = 0.907905 2.95667e-08 Final line search alpha, max atom move = 1 2.95667e-08 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88826 | 0.88826 | 0.88826 | 0.0 | 75.67 Neigh | 0.11134 | 0.11134 | 0.11134 | 0.0 | 9.49 Comm | 0.059273 | 0.059273 | 0.059273 | 0.0 | 5.05 Output | 0.00026751 | 0.00026751 | 0.00026751 | 0.0 | 0.02 Modify | 0.0010564 | 0.0010564 | 0.0010564 | 0.0 | 0.09 Other | | 0.1136 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48605 ave 48605 max 48605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48605 Ave neighs/atom = 419.009 Neighbor list builds = 106 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 918868 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 918868 -129.12647 -129.12647 178.7211 110.34712 -70.285586 496.10176 -129.12647 0 918900 -129.13592 -129.13592 -2.6971319 -11.865967 -11.153823 14.928393 -129.13592 0 919000 -129.13649 -129.13649 1.8007841 5.4077216 -15.179904 15.174535 -129.13649 0 919100 -129.13656 -129.13656 -0.23196631 -0.18016358 -0.15077953 -0.36495582 -129.13656 0 919200 -129.13656 -129.13656 0.074466205 0.087892792 0.044531819 0.090974003 -129.13656 0 919300 -129.13656 -129.13656 -0.0085322692 -0.032216122 0.035001827 -0.028382512 -129.13656 0 919400 -129.13656 -129.13656 3.3346961e-05 -0.00059399932 0.00067268163 2.1358582e-05 -129.13656 0 919500 -129.13656 -129.13656 0.00015420967 0.00030828399 0.00011799208 3.6352948e-05 -129.13656 0 919502 -129.13656 -129.13656 9.4341435e-05 -0.001269315 0.0017986914 -0.00024635211 -129.13656 0 Loop time of 1.18532 on 1 procs for 634 steps with 116 atoms 97.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.126465801 -129.136564705 -129.136564705 Force two-norm initial, final = 1.46653 6.3712e-06 Force max component initial, final = 1.38625 5.02899e-06 Final line search alpha, max atom move = 1 5.02899e-06 Iterations, force evaluations = 634 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81823 | 0.81823 | 0.81823 | 0.0 | 69.03 Neigh | 0.19831 | 0.19831 | 0.19831 | 0.0 | 16.73 Comm | 0.053399 | 0.053399 | 0.053399 | 0.0 | 4.51 Output | 0.00026011 | 0.00026011 | 0.00026011 | 0.0 | 0.02 Modify | 0.0012805 | 0.0012805 | 0.0012805 | 0.0 | 0.11 Other | | 0.1138 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48541 ave 48541 max 48541 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48541 Ave neighs/atom = 418.457 Neighbor list builds = 161 Dangerous builds = 100 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 919502 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 919502 -129.01625 -129.01625 213.7638 80.240902 -46.636048 607.68656 -129.01625 0 919600 -129.03049 -129.03049 16.906013 54.962532 -5.1513259 0.90683185 -129.03049 0 919700 -129.03061 -129.03061 -0.32228024 -0.24436272 -0.67632149 -0.046156501 -129.03061 0 919800 -129.03063 -129.03063 0.53586251 0.051383428 -0.14839814 1.7046022 -129.03063 0 919900 -129.03063 -129.03063 0.0047717635 -0.010460673 0.077969721 -0.053193758 -129.03063 0 920000 -129.03063 -129.03063 0.013154418 0.01487525 0.00027102203 0.024316983 -129.03063 0 920100 -129.03063 -129.03063 0.012120089 -0.0049784671 0.02802607 0.013312666 -129.03063 0 920130 -129.03063 -129.03063 0.010581865 0.027241339 0.0044720687 3.2188672e-05 -129.03063 0 Loop time of 1.13445 on 1 procs for 628 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.016250431 -129.030631479 -129.030631479 Force two-norm initial, final = 1.75862 7.78421e-05 Force max component initial, final = 1.69884 7.6206e-05 Final line search alpha, max atom move = 1 7.6206e-05 Iterations, force evaluations = 628 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7976 | 0.7976 | 0.7976 | 0.0 | 70.31 Neigh | 0.1793 | 0.1793 | 0.1793 | 0.0 | 15.80 Comm | 0.048838 | 0.048838 | 0.048838 | 0.0 | 4.30 Output | 0.0002234 | 0.0002234 | 0.0002234 | 0.0 | 0.02 Modify | 0.0010247 | 0.0010247 | 0.0010247 | 0.0 | 0.09 Other | | 0.1075 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48541 ave 48541 max 48541 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48541 Ave neighs/atom = 418.457 Neighbor list builds = 174 Dangerous builds = 117 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 920130 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 920130 -128.90506 -128.90506 224.95622 50.194673 -28.115235 652.78922 -128.90506 0 920200 -128.92041 -128.92041 9.2882956 55.065029 -48.31876 21.118618 -128.92041 0 920300 -128.92105 -128.92105 -18.574197 -18.525233 -23.328785 -13.868573 -128.92105 0 920400 -128.92111 -128.92111 1.2700896 3.6335799 1.4613499 -1.2846608 -128.92111 0 920500 -128.92111 -128.92111 -0.017438435 -0.01725835 -0.010644736 -0.02441222 -128.92111 0 920600 -128.92111 -128.92111 -0.0032467057 0.018642362 -0.013217523 -0.015164957 -128.92111 0 920700 -128.92111 -128.92111 -0.00014074964 -0.00017893716 -9.7150864e-05 -0.00014616091 -128.92111 0 920714 -128.92111 -128.92111 -0.0001141462 -0.00012916025 -0.00010319606 -0.00011008229 -128.92111 0 Loop time of 1.09819 on 1 procs for 584 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.905061962 -128.921107316 -128.921107316 Force two-norm initial, final = 1.87528 7.03169e-07 Force max component initial, final = 1.82598 3.61557e-07 Final line search alpha, max atom move = 1 3.61557e-07 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77704 | 0.77704 | 0.77704 | 0.0 | 70.76 Neigh | 0.15978 | 0.15978 | 0.15978 | 0.0 | 14.55 Comm | 0.050517 | 0.050517 | 0.050517 | 0.0 | 4.60 Output | 0.00032353 | 0.00032353 | 0.00032353 | 0.0 | 0.03 Modify | 0.0011418 | 0.0011418 | 0.0011418 | 0.0 | 0.10 Other | | 0.1094 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48493 ave 48493 max 48493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48493 Ave neighs/atom = 418.043 Neighbor list builds = 150 Dangerous builds = 92 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 920714 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 920714 -128.8007 -128.8007 215.50564 18.29621 -15.747748 643.96846 -128.8007 0 920800 -128.8155 -128.8155 -3.0390479 -18.024861 8.1187388 0.78897847 -128.8155 0 920900 -128.81603 -128.81603 1.2143473 0.67330917 1.7562075 1.213525 -128.81603 0 921000 -128.81603 -128.81603 0.32823409 0.50557006 -0.075417819 0.55455004 -128.81603 0 921100 -128.81603 -128.81603 0.049157263 0.040282908 0.044233103 0.062955777 -128.81603 0 921200 -128.81603 -128.81603 0.0054382191 0.14470009 0.16295101 -0.29133644 -128.81603 0 921300 -128.81603 -128.81603 -0.0051664307 0.063020293 -0.028695678 -0.049823908 -128.81603 0 921400 -128.81603 -128.81603 -0.014960674 -0.018883071 -0.0065615005 -0.019437451 -128.81603 0 921500 -128.81603 -128.81603 0.0005607796 -0.0063943587 0.0068890623 0.0011876352 -128.81603 0 921600 -128.81603 -128.81603 4.6466875e-06 2.45038e-06 6.6909698e-06 4.7987128e-06 -128.81603 0 921700 -128.81603 -128.81603 5.9515287e-08 3.8978852e-08 1.9246648e-08 1.2032036e-07 -128.81603 0 921758 -128.81603 -128.81603 1.906151e-09 2.3197771e-09 1.1124537e-09 2.2862221e-09 -128.81603 0 Loop time of 1.8946 on 1 procs for 1044 steps with 116 atoms 90.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.8007035 -128.816034974 -128.816034974 Force two-norm initial, final = 1.84443 1.25522e-11 Force max component initial, final = 1.80245 6.49787e-12 Final line search alpha, max atom move = 1 6.49787e-12 Iterations, force evaluations = 1044 2088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4419 | 1.4419 | 1.4419 | 0.0 | 76.11 Neigh | 0.1607 | 0.1607 | 0.1607 | 0.0 | 8.48 Comm | 0.0739 | 0.0739 | 0.0739 | 0.0 | 3.90 Output | 0.00038528 | 0.00038528 | 0.00038528 | 0.0 | 0.02 Modify | 0.0016904 | 0.0016904 | 0.0016904 | 0.0 | 0.09 Other | | 0.216 | | | 11.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48509 ave 48509 max 48509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48509 Ave neighs/atom = 418.181 Neighbor list builds = 160 Dangerous builds = 98 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 921758 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 921758 -128.70651 -128.70651 200.06128 1.4513973 -7.4115355 606.14399 -128.70651 0 921800 -128.7189 -128.7189 12.804159 14.889466 17.136316 6.3866955 -128.7189 0 921900 -128.71988 -128.71988 -1.3651781 -1.1034344 -2.5581725 -0.43392745 -128.71988 0 922000 -128.7199 -128.7199 -0.3768416 -1.0711532 -0.38054051 0.32116888 -128.7199 0 922100 -128.7199 -128.7199 0.096097073 0.33395877 0.13205178 -0.17771933 -128.7199 0 922200 -128.7199 -128.7199 -0.016217695 -0.074979366 -0.067989962 0.094316243 -128.7199 0 922300 -128.7199 -128.7199 -0.0071768641 0.023098165 -0.018998879 -0.025629879 -128.7199 0 922400 -128.7199 -128.7199 0.0011808889 0.0050706159 -0.0048765638 0.0033486147 -128.7199 0 922500 -128.7199 -128.7199 -0.0064260629 -0.0070106075 -0.0069278002 -0.0053397811 -128.7199 0 922600 -128.7199 -128.7199 -1.6597954e-06 4.7177253e-06 4.8598468e-06 -1.4556958e-05 -128.7199 0 922700 -128.7199 -128.7199 1.9003929e-08 1.3109133e-08 2.093323e-08 2.2969425e-08 -128.7199 0 922778 -128.7199 -128.7199 -5.8825554e-09 -8.4290509e-09 -6.2209267e-09 -2.9976885e-09 -128.7199 0 Loop time of 1.79761 on 1 procs for 1020 steps with 116 atoms 86.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.706506388 -128.719899142 -128.719899142 Force two-norm initial, final = 1.73477 3.16205e-11 Force max component initial, final = 1.69765 2.36244e-11 Final line search alpha, max atom move = 1 2.36244e-11 Iterations, force evaluations = 1020 2040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2929 | 1.2929 | 1.2929 | 0.0 | 71.92 Neigh | 0.24163 | 0.24163 | 0.24163 | 0.0 | 13.44 Comm | 0.093889 | 0.093889 | 0.093889 | 0.0 | 5.22 Output | 0.00037122 | 0.00037122 | 0.00037122 | 0.0 | 0.02 Modify | 0.0015919 | 0.0015919 | 0.0015919 | 0.0 | 0.09 Other | | 0.1672 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48469 ave 48469 max 48469 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48469 Ave neighs/atom = 417.836 Neighbor list builds = 142 Dangerous builds = 100 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 922778 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 922778 -128.62387 -128.62387 178.94958 -10.026556 -2.769929 549.64521 -128.62387 0 922800 -128.63355 -128.63355 -12.560777 -66.084846 21.452249 6.9502681 -128.63355 0 922900 -128.63481 -128.63481 -1.1591657 -6.365381 4.7723443 -1.8844604 -128.63481 0 923000 -128.63483 -128.63483 0.22367061 0.4040494 0.21637446 0.050587973 -128.63483 0 923100 -128.63483 -128.63483 -0.039797792 0.055986867 0.29729204 -0.47267228 -128.63483 0 923200 -128.63483 -128.63483 0.04034636 -0.0040172364 0.10513033 0.019925988 -128.63483 0 923300 -128.63483 -128.63483 0.017672849 0.0032791535 0.071205022 -0.02146563 -128.63483 0 923400 -128.63483 -128.63483 0.026862351 -0.01430501 0.10214367 -0.0072516013 -128.63483 0 923500 -128.63483 -128.63483 0.00015523489 0.0020563811 -0.0023906523 0.00079997586 -128.63483 0 923581 -128.63483 -128.63483 0.00031151141 -0.00016355849 0.00035682068 0.00074127203 -128.63483 0 Loop time of 1.26125 on 1 procs for 803 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.623866461 -128.634826911 -128.634826911 Force two-norm initial, final = 1.57296 2.54215e-06 Force max component initial, final = 1.54035 2.07733e-06 Final line search alpha, max atom move = 1 2.07733e-06 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9661 | 0.9661 | 0.9661 | 0.0 | 76.60 Neigh | 0.11218 | 0.11218 | 0.11218 | 0.0 | 8.89 Comm | 0.054086 | 0.054086 | 0.054086 | 0.0 | 4.29 Output | 0.00027776 | 0.00027776 | 0.00027776 | 0.0 | 0.02 Modify | 0.0012181 | 0.0012181 | 0.0012181 | 0.0 | 0.10 Other | | 0.1274 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48391 ave 48391 max 48391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48391 Ave neighs/atom = 417.164 Neighbor list builds = 118 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 923581 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 923581 -128.63161 -128.63161 6.0461707 1.4376522 -2.2333455 18.934206 -128.63161 0 923600 -128.63162 -128.63162 -1.6333359 -3.0103046 -2.9498076 1.0601044 -128.63162 0 923700 -128.63162 -128.63162 0.20824108 0.19373894 0.22180973 0.20917457 -128.63162 0 923800 -128.63162 -128.63162 -0.025490364 -0.040106225 -0.03481016 -0.0015547083 -128.63162 0 923900 -128.63162 -128.63162 0.040458438 0.017796206 0.083789029 0.019790079 -128.63162 0 924000 -128.63162 -128.63162 0.00021394246 0.00037870582 -1.3314961e-05 0.00027643653 -128.63162 0 924100 -128.63162 -128.63162 4.7436265e-06 6.2586917e-07 -1.9226682e-05 3.2831692e-05 -128.63162 0 924200 -128.63162 -128.63162 5.1287421e-07 -2.6684062e-06 -3.2694456e-06 7.4764744e-06 -128.63162 0 924300 -128.63162 -128.63162 -6.6258463e-08 -1.1022271e-07 -8.1010293e-08 -7.5423824e-09 -128.63162 0 924400 -128.63162 -128.63162 1.4457148e-09 2.2956366e-08 -3.1345669e-08 1.2726447e-08 -128.63162 0 924451 -128.63162 -128.63162 -2.1204146e-09 -5.1893735e-09 -1.0466975e-09 -1.2517291e-10 -128.63162 0 Loop time of 1.22819 on 1 procs for 870 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.631609175 -128.631624052 -128.631624052 Force two-norm initial, final = 0.0546892 1.58549e-11 Force max component initial, final = 0.0530926 1.45516e-11 Final line search alpha, max atom move = 1 1.45516e-11 Iterations, force evaluations = 870 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0306 | 1.0306 | 1.0306 | 0.0 | 83.91 Neigh | 0.012597 | 0.012597 | 0.012597 | 0.0 | 1.03 Comm | 0.049282 | 0.049282 | 0.049282 | 0.0 | 4.01 Output | 0.00029373 | 0.00029373 | 0.00029373 | 0.0 | 0.02 Modify | 0.0013635 | 0.0013635 | 0.0013635 | 0.0 | 0.11 Other | | 0.134 | | | 10.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48407 ave 48407 max 48407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48407 Ave neighs/atom = 417.302 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 924451 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 924451 -128.54983 -128.54983 155.14075 -17.075445 -0.93165473 483.42935 -128.54983 0 924500 -128.5577 -128.5577 -25.217903 -33.714957 -20.698121 -21.24063 -128.5577 0 924600 -128.55827 -128.55827 15.675757 -4.9083141 22.692008 29.243577 -128.55827 0 924700 -128.5583 -128.5583 0.054781112 -0.10168973 -0.05396305 0.31999611 -128.5583 0 924800 -128.5583 -128.5583 -0.20092173 -0.17722376 -0.19840231 -0.22713911 -128.5583 0 924900 -128.5583 -128.5583 -0.0450482 -0.095903662 0.1035887 -0.14282964 -128.5583 0 925000 -128.5583 -128.5583 0.010047174 0.032895248 0.021150772 -0.023904498 -128.5583 0 925100 -128.5583 -128.5583 -0.0014679628 -0.0021899958 0.0032929742 -0.0055068667 -128.5583 0 925200 -128.5583 -128.5583 -3.8835596e-05 -0.00049275524 0.0001943911 0.00018185736 -128.5583 0 925300 -128.5583 -128.5583 -2.5655946e-08 -4.940775e-09 -4.5482455e-08 -2.6544607e-08 -128.5583 0 925343 -128.5583 -128.5583 -3.2801391e-09 -6.2619217e-09 6.1330951e-10 -4.191805e-09 -128.5583 0 Loop time of 1.38803 on 1 procs for 892 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.549833998 -128.558297074 -128.558297074 Force two-norm initial, final = 1.38392 5.66973e-11 Force max component initial, final = 1.35559 1.75694e-11 Final line search alpha, max atom move = 1 1.75694e-11 Iterations, force evaluations = 892 1784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0554 | 1.0554 | 1.0554 | 0.0 | 76.04 Neigh | 0.13646 | 0.13646 | 0.13646 | 0.0 | 9.83 Comm | 0.059241 | 0.059241 | 0.059241 | 0.0 | 4.27 Output | 0.0003252 | 0.0003252 | 0.0003252 | 0.0 | 0.02 Modify | 0.0014164 | 0.0014164 | 0.0014164 | 0.0 | 0.10 Other | | 0.1351 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48303 ave 48303 max 48303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48303 Ave neighs/atom = 416.405 Neighbor list builds = 144 Dangerous builds = 100 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 925343 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 925343 -128.49027 -128.49027 130.14204 -22.040018 1.4844171 410.98172 -128.49027 0 925400 -128.49614 -128.49614 3.817794 19.065868 -8.074388 0.46190238 -128.49614 0 925500 -128.49646 -128.49646 0.013603535 -0.52393454 0.74256468 -0.17781953 -128.49646 0 925600 -128.49646 -128.49646 -0.45488891 -0.25824577 -1.396918 0.29049701 -128.49646 0 925700 -128.49646 -128.49646 0.51619827 2.219097 -0.29667795 -0.37382419 -128.49646 0 925800 -128.49646 -128.49646 -0.014546941 -0.012846355 -0.0064868527 -0.024307615 -128.49646 0 925900 -128.49646 -128.49646 -0.011004529 0.016108022 -0.016390681 -0.032730929 -128.49646 0 926000 -128.49646 -128.49646 -0.0051737704 -0.0069249195 -0.0026259949 -0.0059703966 -128.49646 0 926100 -128.49646 -128.49646 -0.00010177889 0.0013387714 -0.0018344863 0.00019037828 -128.49646 0 926180 -128.49646 -128.49646 -1.4390189e-06 2.5453961e-05 1.9582069e-05 -4.9353086e-05 -128.49646 0 Loop time of 1.34929 on 1 procs for 837 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.490271364 -128.49646431 -128.49646431 Force two-norm initial, final = 1.1776 1.656e-07 Force max component initial, final = 1.15304 1.38464e-07 Final line search alpha, max atom move = 1 1.38464e-07 Iterations, force evaluations = 837 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0153 | 1.0153 | 1.0153 | 0.0 | 75.25 Neigh | 0.13975 | 0.13975 | 0.13975 | 0.0 | 10.36 Comm | 0.059255 | 0.059255 | 0.059255 | 0.0 | 4.39 Output | 0.00026941 | 0.00026941 | 0.00026941 | 0.0 | 0.02 Modify | 0.0014219 | 0.0014219 | 0.0014219 | 0.0 | 0.11 Other | | 0.1333 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48263 ave 48263 max 48263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48263 Ave neighs/atom = 416.06 Neighbor list builds = 146 Dangerous builds = 92 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 926180 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 926180 -128.44126 -128.44126 106.5029 -22.172205 1.1145859 340.5663 -128.44126 0 926200 -128.44495 -128.44495 11.134516 -34.257568 -52.007265 119.66838 -128.44495 0 926300 -128.44555 -128.44555 -0.31225625 -0.69242195 -0.19891975 -0.045427032 -128.44555 0 926400 -128.44556 -128.44556 -0.23535456 -0.036633492 -0.45559658 -0.2138336 -128.44556 0 926500 -128.44556 -128.44556 -0.050747977 -0.18542659 0.17644629 -0.14326363 -128.44556 0 926600 -128.44556 -128.44556 -0.0012432069 0.0036430468 -0.0058247369 -0.0015479305 -128.44556 0 926700 -128.44556 -128.44556 0.00065259324 0.0013820084 -0.001208556 0.0017843274 -128.44556 0 926800 -128.44556 -128.44556 9.5238618e-05 0.00016645699 0.00012359461 -4.3357532e-06 -128.44556 0 926900 -128.44556 -128.44556 -3.9537405e-08 -5.1527258e-08 -2.3710033e-08 -4.3374925e-08 -128.44556 0 926956 -128.44556 -128.44556 -4.520421e-08 -2.8430962e-07 6.8019115e-07 -5.3149415e-07 -128.44556 0 Loop time of 1.23511 on 1 procs for 776 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.441263363 -128.445561889 -128.445561889 Force two-norm initial, final = 0.976499 2.5545e-09 Force max component initial, final = 0.955913 1.90983e-09 Final line search alpha, max atom move = 1 1.90983e-09 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94009 | 0.94009 | 0.94009 | 0.0 | 76.11 Neigh | 0.11343 | 0.11343 | 0.11343 | 0.0 | 9.18 Comm | 0.054269 | 0.054269 | 0.054269 | 0.0 | 4.39 Output | 0.0002656 | 0.0002656 | 0.0002656 | 0.0 | 0.02 Modify | 0.0012846 | 0.0012846 | 0.0012846 | 0.0 | 0.10 Other | | 0.1258 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48199 ave 48199 max 48199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48199 Ave neighs/atom = 415.509 Neighbor list builds = 112 Dangerous builds = 81 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 926956 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 926956 -128.40228 -128.40228 82.549864 -23.557123 0.19701512 271.0097 -128.40228 0 927000 -128.40487 -128.40487 -4.9576926 -3.1261083 -43.032717 31.285747 -128.40487 0 927100 -128.40504 -128.40504 0.48578752 -0.75760689 1.0832977 1.1316718 -128.40504 0 927200 -128.40504 -128.40504 0.64641986 0.75188768 0.41141279 0.77595911 -128.40504 0 927300 -128.40505 -128.40505 0.63402309 0.1006687 0.58937356 1.212027 -128.40505 0 927400 -128.40505 -128.40505 0.2331036 0.50501604 -0.13160503 0.32589978 -128.40505 0 927500 -128.40505 -128.40505 0.15960791 0.2739702 0.31173153 -0.10687801 -128.40505 0 927600 -128.40505 -128.40505 0.021704511 0.082221001 -0.13033351 0.11322605 -128.40505 0 927700 -128.40505 -128.40505 -0.023307439 -0.071050454 -0.017007142 0.018135278 -128.40505 0 927800 -128.40505 -128.40505 -0.0049209222 0.0054581251 -0.0054170329 -0.014803859 -128.40505 0 927900 -128.40505 -128.40505 -0.00038923793 -0.00084830157 0.00049693733 -0.00081634953 -128.40505 0 928000 -128.40505 -128.40505 -5.1129961e-05 -1.5865258e-05 -8.4145271e-05 -5.3379356e-05 -128.40505 0 928077 -128.40505 -128.40505 -2.10616e-08 5.2466648e-07 -3.6079349e-07 -2.2705779e-07 -128.40505 0 Loop time of 1.66827 on 1 procs for 1121 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.402280313 -128.405047347 -128.405047347 Force two-norm initial, final = 0.7784 1.96516e-09 Force max component initial, final = 0.760969 1.47371e-09 Final line search alpha, max atom move = 1 1.47371e-09 Iterations, force evaluations = 1121 2242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3259 | 1.3259 | 1.3259 | 0.0 | 79.48 Neigh | 0.098557 | 0.098557 | 0.098557 | 0.0 | 5.91 Comm | 0.069391 | 0.069391 | 0.069391 | 0.0 | 4.16 Output | 0.00038457 | 0.00038457 | 0.00038457 | 0.0 | 0.02 Modify | 0.0016963 | 0.0016963 | 0.0016963 | 0.0 | 0.10 Other | | 0.1724 | | | 10.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48199 ave 48199 max 48199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48199 Ave neighs/atom = 415.509 Neighbor list builds = 106 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 928077 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 928077 -128.3727 -128.3727 63.626637 -16.39634 0.94381264 206.33244 -128.3727 0 928100 -128.37411 -128.37411 -2.4075234 -7.5884598 -1.1396885 1.5055782 -128.37411 0 928200 -128.37431 -128.37431 -0.70961061 3.1925602 -1.7678611 -3.5535309 -128.37431 0 928300 -128.37432 -128.37432 0.027845691 -0.35414762 0.48425576 -0.046571063 -128.37432 0 928400 -128.37432 -128.37432 0.11002663 0.12517985 0.059750763 0.14514928 -128.37432 0 928500 -128.37432 -128.37432 0.0068308606 -0.099156347 0.18002361 -0.060374679 -128.37432 0 928600 -128.37432 -128.37432 -0.0049539958 -0.011414576 -0.0031434908 -0.00030392039 -128.37432 0 928700 -128.37432 -128.37432 -0.0023244681 0.0033781021 -0.0012461478 -0.0091053587 -128.37432 0 928800 -128.37432 -128.37432 -0.00021469636 -0.0045024126 -0.0018803615 0.005738685 -128.37432 0 928900 -128.37432 -128.37432 -0.0015425464 -0.0016638327 -0.0014308786 -0.001532928 -128.37432 0 929000 -128.37432 -128.37432 -1.0722286e-06 4.5272995e-07 9.8042891e-06 -1.3473705e-05 -128.37432 0 929100 -128.37432 -128.37432 -3.1432655e-08 8.5362333e-09 -3.3785311e-08 -6.9048886e-08 -128.37432 0 929200 -128.37432 -128.37432 -2.6115622e-08 -8.3237649e-09 -4.6093025e-08 -2.3930076e-08 -128.37432 0 929296 -128.37432 -128.37432 9.1007621e-10 8.8417694e-10 9.1276045e-10 9.3329124e-10 -128.37432 0 Loop time of 1.89729 on 1 procs for 1219 steps with 116 atoms 98.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.372697214 -128.374318111 -128.374318111 Force two-norm initial, final = 0.592243 5.32703e-12 Force max component initial, final = 0.579539 2.62141e-12 Final line search alpha, max atom move = 1 2.62141e-12 Iterations, force evaluations = 1219 2438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5059 | 1.5059 | 1.5059 | 0.0 | 79.37 Neigh | 0.10447 | 0.10447 | 0.10447 | 0.0 | 5.51 Comm | 0.082355 | 0.082355 | 0.082355 | 0.0 | 4.34 Output | 0.00040102 | 0.00040102 | 0.00040102 | 0.0 | 0.02 Modify | 0.0020711 | 0.0020711 | 0.0020711 | 0.0 | 0.11 Other | | 0.2021 | | | 10.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48199 ave 48199 max 48199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48199 Ave neighs/atom = 415.509 Neighbor list builds = 100 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 929296 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 929296 -128.35212 -128.35212 42.827404 -13.125379 1.1798548 140.42774 -128.35212 0 929300 -128.35222 -128.35222 -71.038237 -114.02212 -119.93912 20.846526 -128.35222 0 929400 -128.3529 -128.3529 0.87284821 0.66800699 1.7488903 0.20164734 -128.3529 0 929500 -128.3529 -128.3529 -0.65637931 -0.92998744 -0.51297066 -0.52617983 -128.3529 0 929600 -128.3529 -128.3529 0.052178461 0.11556224 0.095522734 -0.054549585 -128.3529 0 929700 -128.3529 -128.3529 -6.9729866e-05 -0.00022410585 -0.00012318635 0.00013810261 -128.3529 0 929800 -128.3529 -128.3529 -0.00010530901 -0.00030630684 0.0001699958 -0.00017961599 -128.3529 0 929900 -128.3529 -128.3529 3.0011659e-06 3.041627e-06 -3.7683733e-06 9.7302439e-06 -128.3529 0 930000 -128.3529 -128.3529 8.9326595e-07 6.8814327e-06 -1.9808268e-06 -2.2208081e-06 -128.3529 0 930100 -128.3529 -128.3529 2.5217491e-09 2.144149e-09 3.736016e-09 1.6850824e-09 -128.3529 0 930117 -128.3529 -128.3529 -7.9824128e-09 -2.2604801e-08 -1.2264505e-08 1.0922068e-08 -128.3529 0 Loop time of 1.27801 on 1 procs for 821 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.352121126 -128.352904583 -128.352904583 Force two-norm initial, final = 0.40381 8.00637e-11 Force max component initial, final = 0.394523 6.35183e-11 Final line search alpha, max atom move = 1 6.35183e-11 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0186 | 1.0186 | 1.0186 | 0.0 | 79.70 Neigh | 0.067349 | 0.067349 | 0.067349 | 0.0 | 5.27 Comm | 0.054283 | 0.054283 | 0.054283 | 0.0 | 4.25 Output | 0.00035095 | 0.00035095 | 0.00035095 | 0.0 | 0.03 Modify | 0.0014 | 0.0014 | 0.0014 | 0.0 | 0.11 Other | | 0.1361 | | | 10.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48263 ave 48263 max 48263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48263 Ave neighs/atom = 416.06 Neighbor list builds = 72 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 930117 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 930117 -128.34031 -128.34031 24.03149 -8.7278667 0.33403635 80.488301 -128.34031 0 930200 -128.34057 -128.34057 0.28446744 -0.12371923 0.037180711 0.93994084 -128.34057 0 930300 -128.34057 -128.34057 -0.20187492 -0.16098 -0.37389144 -0.070753317 -128.34057 0 930400 -128.34057 -128.34057 -0.011046455 -0.057520652 0.032141565 -0.007760278 -128.34057 0 930500 -128.34057 -128.34057 0.00092194881 -0.00014952234 0.00030661644 0.0026087523 -128.34057 0 930600 -128.34057 -128.34057 1.4198085e-06 -1.1466951e-06 3.3088281e-06 2.0972924e-06 -128.34057 0 930700 -128.34057 -128.34057 -5.9296394e-07 -7.8025251e-08 -8.7694003e-07 -8.2392654e-07 -128.34057 0 930800 -128.34057 -128.34057 6.5091425e-09 1.1934547e-08 3.9963851e-09 3.5964955e-09 -128.34057 0 930853 -128.34057 -128.34057 7.0275974e-10 5.8267457e-10 6.2272822e-10 9.0287643e-10 -128.34057 0 Loop time of 1.07065 on 1 procs for 736 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.340312739 -128.340574302 -128.340574302 Force two-norm initial, final = 0.231799 4.53323e-12 Force max component initial, final = 0.226165 2.53701e-12 Final line search alpha, max atom move = 1 2.53701e-12 Iterations, force evaluations = 736 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8609 | 0.8609 | 0.8609 | 0.0 | 80.41 Neigh | 0.053718 | 0.053718 | 0.053718 | 0.0 | 5.02 Comm | 0.0436 | 0.0436 | 0.0436 | 0.0 | 4.07 Output | 0.00022912 | 0.00022912 | 0.00022912 | 0.0 | 0.02 Modify | 0.0011132 | 0.0011132 | 0.0011132 | 0.0 | 0.10 Other | | 0.1111 | | | 10.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48263 ave 48263 max 48263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48263 Ave neighs/atom = 416.06 Neighbor list builds = 50 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 930853 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 930853 -128.33698 -128.33698 8.6742841 1.1363291 0.35274019 24.533783 -128.33698 0 930900 -128.337 -128.337 -1.4107444 -1.999866 -1.2442492 -0.988118 -128.337 0 931000 -128.337 -128.337 0.0033559058 0.0044938938 0.0044420856 0.001131738 -128.337 0 931078 -128.337 -128.337 0.002262052 0.007428528 -0.0021110575 0.0014686855 -128.337 0 Loop time of 0.33952 on 1 procs for 225 steps with 116 atoms 96.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.336977884 -128.337001045 -128.337001045 Force two-norm initial, final = 0.0702131 4.57579e-05 Force max component initial, final = 0.0689445 2.08762e-05 Final line search alpha, max atom move = 1 2.08762e-05 Iterations, force evaluations = 225 450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26886 | 0.26886 | 0.26886 | 0.0 | 79.19 Neigh | 0.024296 | 0.024296 | 0.024296 | 0.0 | 7.16 Comm | 0.012979 | 0.012979 | 0.012979 | 0.0 | 3.82 Output | 7.081e-05 | 7.081e-05 | 7.081e-05 | 0.0 | 0.02 Modify | 0.0002594 | 0.0002594 | 0.0002594 | 0.0 | 0.08 Other | | 0.03306 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48263 ave 48263 max 48263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48263 Ave neighs/atom = 416.06 Neighbor list builds = 24 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 931078 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 931078 -128.3421 -128.3421 -12.488205 1.3483488 -3.6806365 -35.132327 -128.3421 0 931100 -128.34215 -128.34215 -0.97248041 -1.4259154 1.431941 -2.9234669 -128.34215 0 931200 -128.34215 -128.34215 0.012595611 -0.025041313 0.20038696 -0.13755881 -128.34215 0 931300 -128.34215 -128.34215 -0.028356278 0.019980092 0.063936265 -0.16898519 -128.34215 0 931400 -128.34215 -128.34215 -0.0055875816 0.006714112 0.018945493 -0.04242235 -128.34215 0 931500 -128.34215 -128.34215 0.00054506915 0.00064191657 0.00050071389 0.00049257698 -128.34215 0 931600 -128.34215 -128.34215 1.5410434e-06 -5.5226016e-06 -8.1894714e-06 1.8335203e-05 -128.34215 0 931700 -128.34215 -128.34215 7.200173e-08 -8.8941331e-07 -6.0229173e-07 1.7077102e-06 -128.34215 0 931800 -128.34215 -128.34215 -8.3969603e-09 -2.8086352e-08 4.5269872e-08 -4.23744e-08 -128.34215 0 931856 -128.34215 -128.34215 -2.126416e-09 -2.2731715e-09 -2.5200283e-09 -1.5860483e-09 -128.34215 0 Loop time of 1.12533 on 1 procs for 778 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.342103119 -128.342151595 -128.342151595 Force two-norm initial, final = 0.10103 1.42123e-11 Force max component initial, final = 0.0987316 7.0817e-12 Final line search alpha, max atom move = 1 7.0817e-12 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92646 | 0.92646 | 0.92646 | 0.0 | 82.33 Neigh | 0.037985 | 0.037985 | 0.037985 | 0.0 | 3.38 Comm | 0.042245 | 0.042245 | 0.042245 | 0.0 | 3.75 Output | 0.00025678 | 0.00025678 | 0.00025678 | 0.0 | 0.02 Modify | 0.00094342 | 0.00094342 | 0.00094342 | 0.0 | 0.08 Other | | 0.1174 | | | 10.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48247 ave 48247 max 48247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48247 Ave neighs/atom = 415.922 Neighbor list builds = 38 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 931856 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 931856 -128.35575 -128.35575 -26.975059 8.6572776 -1.5186907 -88.063765 -128.35575 0 931900 -128.35606 -128.35606 1.2303612 2.0800636 0.73590507 0.87511496 -128.35606 0 932000 -128.35608 -128.35608 0.10731602 0.051390071 0.13215155 0.13840644 -128.35608 0 932100 -128.35608 -128.35608 0.015600847 0.013722793 0.0094363157 0.023643432 -128.35608 0 932200 -128.35608 -128.35608 0.00076936799 -0.00030850407 -0.0040911321 0.0067077402 -128.35608 0 932300 -128.35608 -128.35608 0.00060514644 0.0026278826 -0.00078164229 -3.0801005e-05 -128.35608 0 932344 -128.35608 -128.35608 0.00082311352 0.00088312353 0.00098150896 0.00060470808 -128.35608 0 Loop time of 0.769615 on 1 procs for 488 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.355754799 -128.356082951 -128.356082951 Force two-norm initial, final = 0.253347 4.08777e-06 Force max component initial, final = 0.247472 2.75791e-06 Final line search alpha, max atom move = 1 2.75791e-06 Iterations, force evaluations = 488 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59499 | 0.59499 | 0.59499 | 0.0 | 77.31 Neigh | 0.062274 | 0.062274 | 0.062274 | 0.0 | 8.09 Comm | 0.033132 | 0.033132 | 0.033132 | 0.0 | 4.30 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.02 Modify | 0.00082755 | 0.00082755 | 0.00082755 | 0.0 | 0.11 Other | | 0.07822 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48231 ave 48231 max 48231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48231 Ave neighs/atom = 415.784 Neighbor list builds = 66 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 932344 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 932344 -128.37828 -128.37828 -44.359048 10.879062 -1.4377698 -142.51844 -128.37828 0 932400 -128.3791 -128.3791 -11.680307 -4.7713849 -19.449407 -10.820128 -128.3791 0 932500 -128.37915 -128.37915 0.7794871 0.97472238 0.33336886 1.0303701 -128.37915 0 932600 -128.37915 -128.37915 0.37940348 -0.16486224 0.57421641 0.72885626 -128.37915 0 932700 -128.37915 -128.37915 -0.029413061 -0.68500505 0.30613233 0.29063353 -128.37915 0 932800 -128.37915 -128.37915 -0.0013167674 -0.018333485 -0.030125611 0.044508793 -128.37915 0 932900 -128.37915 -128.37915 1.6798665e-05 -2.3088778e-05 -1.4030159e-05 8.7514932e-05 -128.37915 0 932946 -128.37915 -128.37915 3.267936e-05 8.2309866e-05 6.5423635e-06 9.1858519e-06 -128.37915 0 Loop time of 0.955398 on 1 procs for 602 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.378281885 -128.379154473 -128.379154473 Force two-norm initial, final = 0.409171 2.65453e-07 Force max component initial, final = 0.400453 2.31232e-07 Final line search alpha, max atom move = 1 2.31232e-07 Iterations, force evaluations = 602 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7145 | 0.7145 | 0.7145 | 0.0 | 74.79 Neigh | 0.10379 | 0.10379 | 0.10379 | 0.0 | 10.86 Comm | 0.041996 | 0.041996 | 0.041996 | 0.0 | 4.40 Output | 0.00026727 | 0.00026727 | 0.00026727 | 0.0 | 0.03 Modify | 0.0010314 | 0.0010314 | 0.0010314 | 0.0 | 0.11 Other | | 0.09381 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48191 ave 48191 max 48191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48191 Ave neighs/atom = 415.44 Neighbor list builds = 110 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 932946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 932946 -128.40992 -128.40992 -60.90891 15.449334 -0.37503604 -197.80103 -128.40992 0 933000 -128.41151 -128.41151 -14.581567 -7.764171 -8.1485151 -27.832015 -128.41151 0 933100 -128.41161 -128.41161 -0.13048906 -0.17042493 -0.10387565 -0.11716659 -128.41161 0 933200 -128.41162 -128.41162 -0.05985383 -0.062781532 -0.084998627 -0.031781329 -128.41162 0 933300 -128.41162 -128.41162 -0.013100488 -0.015534479 -0.011783202 -0.011983783 -128.41162 0 933400 -128.41162 -128.41162 -0.011459114 0.028890732 -0.035632291 -0.027635782 -128.41162 0 933500 -128.41162 -128.41162 -0.01963804 -0.035786376 -0.012342076 -0.010785669 -128.41162 0 933600 -128.41162 -128.41162 -0.0010439461 -0.0043089573 0.0027355933 -0.0015584743 -128.41162 0 933700 -128.41162 -128.41162 3.1536178e-07 -4.6840715e-05 4.1939951e-05 5.8468489e-06 -128.41162 0 933800 -128.41162 -128.41162 -9.348274e-07 -1.4031584e-06 -8.5015245e-07 -5.5117132e-07 -128.41162 0 933899 -128.41162 -128.41162 7.9862584e-12 1.3790947e-08 3.7275091e-09 -1.7494497e-08 -128.41162 0 Loop time of 1.43347 on 1 procs for 953 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.409924415 -128.411615343 -128.411615343 Force two-norm initial, final = 0.567712 6.41854e-11 Force max component initial, final = 0.555686 4.91473e-11 Final line search alpha, max atom move = 1 4.91473e-11 Iterations, force evaluations = 953 1906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.127 | 1.127 | 1.127 | 0.0 | 78.62 Neigh | 0.10167 | 0.10167 | 0.10167 | 0.0 | 7.09 Comm | 0.058916 | 0.058916 | 0.058916 | 0.0 | 4.11 Output | 0.00028348 | 0.00028348 | 0.00028348 | 0.0 | 0.02 Modify | 0.0013216 | 0.0013216 | 0.0013216 | 0.0 | 0.09 Other | | 0.1443 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48167 ave 48167 max 48167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48167 Ave neighs/atom = 415.233 Neighbor list builds = 106 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 933899 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 933899 -128.45114 -128.45114 -77.939582 17.76923 -0.47963346 -251.10834 -128.45114 0 933900 -128.45127 -128.45127 34.206194 56.027069 48.566731 -1.9752185 -128.45127 0 934000 -128.45385 -128.45385 -6.4991595 4.0989226 4.0391575 -27.635559 -128.45385 0 934100 -128.45392 -128.45392 2.8055935 1.1541928 3.6082078 3.6543799 -128.45392 0 934200 -128.45393 -128.45393 -0.12291844 -0.64717314 0.25499235 0.023425457 -128.45393 0 934300 -128.45393 -128.45393 0.13606795 0.75295284 -0.23823703 -0.10651197 -128.45393 0 934400 -128.45393 -128.45393 -0.028402486 0.039002675 -0.095441028 -0.028769106 -128.45393 0 934500 -128.45393 -128.45393 -0.00032081878 -0.00011764535 -0.00045767166 -0.00038713932 -128.45393 0 934600 -128.45393 -128.45393 -0.0001162151 -0.00012828028 2.411021e-05 -0.00024447522 -128.45393 0 934700 -128.45393 -128.45393 -3.5803492e-08 -6.421173e-09 -5.8258364e-08 -4.2730938e-08 -128.45393 0 934800 -128.45393 -128.45393 4.7028092e-09 7.594567e-09 -8.7398835e-09 1.5253744e-08 -128.45393 0 934825 -128.45393 -128.45393 -1.3642581e-09 8.8841617e-09 -2.0079241e-09 -1.0969012e-08 -128.45393 0 Loop time of 2.14961 on 1 procs for 926 steps with 116 atoms 77.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.451144596 -128.453928763 -128.453928763 Force two-norm initial, final = 0.720313 4.34605e-11 Force max component initial, final = 0.705264 3.08075e-11 Final line search alpha, max atom move = 1 3.08075e-11 Iterations, force evaluations = 926 1852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.472 | 1.472 | 1.472 | 0.0 | 68.48 Neigh | 0.43144 | 0.43144 | 0.43144 | 0.0 | 20.07 Comm | 0.08388 | 0.08388 | 0.08388 | 0.0 | 3.90 Output | 0.0003655 | 0.0003655 | 0.0003655 | 0.0 | 0.02 Modify | 0.0016081 | 0.0016081 | 0.0016081 | 0.0 | 0.07 Other | | 0.1603 | | | 7.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48167 ave 48167 max 48167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48167 Ave neighs/atom = 415.233 Neighbor list builds = 245 Dangerous builds = 170 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 934825 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 934825 -128.50254 -128.50254 -94.05527 20.389513 0.23605588 -302.79138 -128.50254 0 934900 -128.50651 -128.50651 24.360797 63.997181 20.459787 -11.374578 -128.50651 0 935000 -128.50667 -128.50667 0.16644014 0.99010113 -0.25949024 -0.23129047 -128.50667 0 935100 -128.50669 -128.50669 -0.094758633 0.11521538 -0.19265007 -0.20684121 -128.50669 0 935200 -128.5067 -128.5067 0.12866161 -0.12323945 0.35863581 0.15058847 -128.5067 0 935300 -128.5067 -128.5067 0.057906967 -0.001196063 0.086585212 0.088331753 -128.5067 0 935400 -128.5067 -128.5067 0.0024263446 0.0052038905 0.0093181577 -0.0072430142 -128.5067 0 935500 -128.5067 -128.5067 0.00051058262 -6.816255e-05 0.0048102234 -0.0032103129 -128.5067 0 935600 -128.5067 -128.5067 -0.0014611084 -0.0048125667 0.0024254275 -0.0019961861 -128.5067 0 935700 -128.5067 -128.5067 -1.6413715e-06 -3.9825139e-06 -4.9488731e-06 4.0072724e-06 -128.5067 0 935800 -128.5067 -128.5067 -4.6406742e-07 -7.7815134e-06 5.376534e-06 1.0127771e-06 -128.5067 0 935900 -128.5067 -128.5067 2.0786123e-08 1.2989656e-08 2.2944836e-08 2.6423877e-08 -128.5067 0 935988 -128.5067 -128.5067 -8.0800744e-10 -2.7036943e-09 -4.970861e-10 7.7675809e-10 -128.5067 0 Loop time of 1.96027 on 1 procs for 1163 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.502540803 -128.506695278 -128.506695278 Force two-norm initial, final = 0.868421 9.08945e-12 Force max component initial, final = 0.850147 7.58788e-12 Final line search alpha, max atom move = 1 7.58788e-12 Iterations, force evaluations = 1163 2326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4839 | 1.4839 | 1.4839 | 0.0 | 75.70 Neigh | 0.18681 | 0.18681 | 0.18681 | 0.0 | 9.53 Comm | 0.084802 | 0.084802 | 0.084802 | 0.0 | 4.33 Output | 0.00043845 | 0.00043845 | 0.00043845 | 0.0 | 0.02 Modify | 0.0020084 | 0.0020084 | 0.0020084 | 0.0 | 0.10 Other | | 0.2023 | | | 10.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48231 ave 48231 max 48231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48231 Ave neighs/atom = 415.784 Neighbor list builds = 180 Dangerous builds = 119 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 935988 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 935988 -128.56472 -128.56472 -112.16564 18.226073 0.08023882 -354.80324 -128.56472 0 936000 -128.56939 -128.56939 -5.0939945 -2.1528402 -6.2912312 -6.8379119 -128.56939 0 936100 -128.57053 -128.57053 -1.4747761 -0.45625551 -1.9435088 -2.0245639 -128.57053 0 936200 -128.57054 -128.57054 -1.6039293 -3.2911747 -0.37828982 -1.1423235 -128.57054 0 936300 -128.57055 -128.57055 -0.039707026 0.00218311 -0.23862132 0.11731713 -128.57055 0 936400 -128.57055 -128.57055 0.00084790769 0.00085998451 0.0013480595 0.00033567905 -128.57055 0 936500 -128.57055 -128.57055 1.5128824e-05 -2.1628789e-05 7.4599568e-05 -7.5843077e-06 -128.57055 0 936600 -128.57055 -128.57055 8.8066078e-06 1.6060525e-05 4.387207e-08 1.0315426e-05 -128.57055 0 936700 -128.57055 -128.57055 -2.0119957e-08 6.229639e-09 -6.5592583e-08 -9.9692608e-10 -128.57055 0 936800 -128.57055 -128.57055 1.0701304e-09 2.2159269e-09 1.4938183e-10 8.4508254e-10 -128.57055 0 936859 -128.57055 -128.57055 -1.3244057e-09 -1.3201105e-09 -1.2452486e-09 -1.407858e-09 -128.57055 0 Loop time of 1.51156 on 1 procs for 871 steps with 116 atoms 97.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.564719855 -128.570545712 -128.570545712 Force two-norm initial, final = 1.01658 8.13521e-12 Force max component initial, final = 0.99579 3.9513e-12 Final line search alpha, max atom move = 1 3.9513e-12 Iterations, force evaluations = 871 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1541 | 1.1541 | 1.1541 | 0.0 | 76.35 Neigh | 0.13719 | 0.13719 | 0.13719 | 0.0 | 9.08 Comm | 0.064105 | 0.064105 | 0.064105 | 0.0 | 4.24 Output | 0.00034785 | 0.00034785 | 0.00034785 | 0.0 | 0.02 Modify | 0.0015259 | 0.0015259 | 0.0015259 | 0.0 | 0.10 Other | | 0.1542 | | | 10.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48271 ave 48271 max 48271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48271 Ave neighs/atom = 416.129 Neighbor list builds = 130 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 936859 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 936859 -128.63817 -128.63817 -130.1284 13.568885 0.61678256 -404.57088 -128.63817 0 936900 -128.64531 -128.64531 -42.695924 -62.090715 -58.543661 -7.4533953 -128.64531 0 937000 -128.64589 -128.64589 -6.670134 4.1986848 -12.576465 -11.632621 -128.64589 0 937100 -128.64591 -128.64591 1.6895031 0.50664401 2.2782712 2.2835941 -128.64591 0 937200 -128.64591 -128.64591 0.4390234 0.59645811 0.33919772 0.38141438 -128.64591 0 937300 -128.64591 -128.64591 0.015362908 0.030727865 -0.11054512 0.12590598 -128.64591 0 937400 -128.64591 -128.64591 0.0056630472 0.0050838359 0.0011755269 0.010729779 -128.64591 0 937500 -128.64591 -128.64591 -0.00029523688 -0.00039442543 -0.00067841342 0.00018712821 -128.64591 0 937600 -128.64591 -128.64591 -5.2943465e-08 -1.4650663e-06 -3.0268399e-06 4.3330758e-06 -128.64591 0 937624 -128.64591 -128.64591 1.8678514e-08 5.5671721e-08 6.2772824e-08 -6.2409003e-08 -128.64591 0 Loop time of 1.31553 on 1 procs for 765 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.638169535 -128.645914693 -128.645914693 Force two-norm initial, final = 1.15827 1.3179e-09 Force max component initial, final = 1.13495 2.48349e-10 Final line search alpha, max atom move = 1 2.48349e-10 Iterations, force evaluations = 765 1530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95599 | 0.95599 | 0.95599 | 0.0 | 72.67 Neigh | 0.1705 | 0.1705 | 0.1705 | 0.0 | 12.96 Comm | 0.059194 | 0.059194 | 0.059194 | 0.0 | 4.50 Output | 0.00031328 | 0.00031328 | 0.00031328 | 0.0 | 0.02 Modify | 0.0013444 | 0.0013444 | 0.0013444 | 0.0 | 0.10 Other | | 0.1282 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48343 ave 48343 max 48343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48343 Ave neighs/atom = 416.75 Neighbor list builds = 166 Dangerous builds = 107 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 937624 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 937624 -128.72312 -128.72312 -148.16536 6.0756384 2.8924599 -453.46419 -128.72312 0 937700 -128.73252 -128.73252 8.207283 24.196989 -8.569133 8.9939927 -128.73252 0 937800 -128.73294 -128.73294 -5.3452511 -11.982619 -8.1309975 4.0778631 -128.73294 0 937900 -128.73297 -128.73297 -0.26185198 0.60241538 -0.64633404 -0.74163729 -128.73297 0 938000 -128.73297 -128.73297 -0.34159876 -0.6401221 -0.0307859 -0.35388828 -128.73297 0 938100 -128.73297 -128.73297 -0.28685867 -0.12347185 -0.46703541 -0.27006874 -128.73297 0 938200 -128.73297 -128.73297 -0.14579369 -0.15378607 -0.20037387 -0.083221147 -128.73297 0 938300 -128.73297 -128.73297 0.10911206 0.071417058 0.19528171 0.060637414 -128.73297 0 938400 -128.73297 -128.73297 -0.034294671 -0.015421846 -0.046802173 -0.040659993 -128.73297 0 938421 -128.73297 -128.73297 0.0095570919 0.013192511 -0.0021801042 0.01765887 -128.73297 0 Loop time of 1.41828 on 1 procs for 797 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.723121133 -128.732972941 -128.732972941 Force two-norm initial, final = 1.29727 6.24011e-05 Force max component initial, final = 1.27144 4.95138e-05 Final line search alpha, max atom move = 1 4.95138e-05 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0148 | 1.0148 | 1.0148 | 0.0 | 71.55 Neigh | 0.19702 | 0.19702 | 0.19702 | 0.0 | 13.89 Comm | 0.063444 | 0.063444 | 0.063444 | 0.0 | 4.47 Output | 0.00028706 | 0.00028706 | 0.00028706 | 0.0 | 0.02 Modify | 0.0014646 | 0.0014646 | 0.0014646 | 0.0 | 0.10 Other | | 0.1413 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48319 ave 48319 max 48319 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48319 Ave neighs/atom = 416.543 Neighbor list builds = 190 Dangerous builds = 133 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 938421 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 938421 -128.81914 -128.81914 -162.92837 -6.2493334 5.5127946 -488.04858 -128.81914 0 938500 -128.83063 -128.83063 6.2922417 11.900059 3.217488 3.7591783 -128.83063 0 938600 -128.83093 -128.83093 0.29001892 -1.3623825 -0.22206791 2.4545071 -128.83093 0 938700 -128.83095 -128.83095 -0.19378022 -0.75979117 0.84963997 -0.67118945 -128.83095 0 938800 -128.83095 -128.83095 -0.12225732 -0.2005717 -0.019666576 -0.14653369 -128.83095 0 938900 -128.83095 -128.83095 -0.011848133 -0.030672026 -0.019483838 0.014611466 -128.83095 0 939000 -128.83095 -128.83095 -0.0053024135 -0.00012261147 0.011782565 -0.027567194 -128.83095 0 939100 -128.83095 -128.83095 -0.0014066436 -0.0016240691 -0.0021081522 -0.00048770943 -128.83095 0 939134 -128.83095 -128.83095 -0.00053870379 -0.00055574616 -0.00055599791 -0.0005043673 -128.83095 0 Loop time of 1.25045 on 1 procs for 713 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.819136861 -128.830953295 -128.830953295 Force two-norm initial, final = 1.39664 2.66866e-06 Force max component initial, final = 1.36761 1.55715e-06 Final line search alpha, max atom move = 1 1.55715e-06 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8855 | 0.8855 | 0.8855 | 0.0 | 70.82 Neigh | 0.1879 | 0.1879 | 0.1879 | 0.0 | 15.03 Comm | 0.05616 | 0.05616 | 0.05616 | 0.0 | 4.49 Output | 0.00021768 | 0.00021768 | 0.00021768 | 0.0 | 0.02 Modify | 0.001128 | 0.001128 | 0.001128 | 0.0 | 0.09 Other | | 0.1195 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48323 ave 48323 max 48323 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48323 Ave neighs/atom = 416.578 Neighbor list builds = 178 Dangerous builds = 120 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 939134 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 939134 -128.92422 -128.92422 -172.29225 -19.836813 13.48235 -510.5223 -128.92422 0 939200 -128.93695 -128.93695 9.7967588 -1.7279856 1.1310935 29.987169 -128.93695 0 939300 -128.93748 -128.93748 0.39496306 0.55197454 0.8908135 -0.25789887 -128.93748 0 939400 -128.93749 -128.93749 -0.52986364 -0.73003378 -0.91600824 0.056451118 -128.93749 0 939500 -128.9375 -128.9375 0.14884653 0.31148462 -0.2559427 0.39099766 -128.9375 0 939600 -128.9375 -128.9375 0.0048316315 0.010607084 -0.0078556601 0.01174347 -128.9375 0 939700 -128.9375 -128.9375 0.0095566879 0.030603573 0.0035253667 -0.0054588757 -128.9375 0 939800 -128.9375 -128.9375 0.022090541 0.03260621 -0.012336938 0.046002351 -128.9375 0 939900 -128.9375 -128.9375 0.00075587569 0.00064610675 0.0012281176 0.00039340273 -128.9375 0 940000 -128.9375 -128.9375 6.7980184e-07 4.7721777e-06 -2.6906576e-06 -4.2114548e-08 -128.9375 0 940057 -128.9375 -128.9375 1.6848603e-08 1.9362401e-08 1.6263538e-08 1.4919872e-08 -128.9375 0 Loop time of 1.76967 on 1 procs for 923 steps with 116 atoms 86.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.924222486 -128.937496244 -128.937496244 Force two-norm initial, final = 1.46249 9.46823e-11 Force max component initial, final = 1.42969 5.41825e-11 Final line search alpha, max atom move = 1 5.41825e-11 Iterations, force evaluations = 923 1846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3548 | 1.3548 | 1.3548 | 0.0 | 76.56 Neigh | 0.16312 | 0.16312 | 0.16312 | 0.0 | 9.22 Comm | 0.080955 | 0.080955 | 0.080955 | 0.0 | 4.57 Output | 0.00034404 | 0.00034404 | 0.00034404 | 0.0 | 0.02 Modify | 0.0014284 | 0.0014284 | 0.0014284 | 0.0 | 0.08 Other | | 0.169 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48387 ave 48387 max 48387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48387 Ave neighs/atom = 417.129 Neighbor list builds = 158 Dangerous builds = 112 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 940057 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 940057 -129.03401 -129.03401 -175.87374 -40.759884 24.173285 -511.03462 -129.03401 0 940100 -129.04626 -129.04626 7.6414576 4.8229769 4.9525634 13.148833 -129.04626 0 940200 -129.04756 -129.04756 -23.474727 -28.374312 -14.577286 -27.472582 -129.04756 0 940300 -129.04765 -129.04765 -0.53365544 -0.62096444 -0.53141767 -0.44858422 -129.04765 0 940400 -129.04765 -129.04765 0.38058612 -0.25149179 0.070558733 1.3226914 -129.04765 0 940500 -129.04765 -129.04765 0.014462314 0.013476864 0.014184401 0.015725679 -129.04765 0 940600 -129.04765 -129.04765 -5.1241496e-06 -0.01144329 0.0041083319 0.0073195852 -129.04765 0 940700 -129.04765 -129.04765 0.0025959941 0.00058024603 0.002592361 0.0046153753 -129.04765 0 940800 -129.04765 -129.04765 -4.3892436e-05 0.00054375278 -0.000871873 0.00019644292 -129.04765 0 940900 -129.04765 -129.04765 -3.3329965e-09 -8.5782357e-08 7.7700105e-08 -1.9167378e-09 -129.04765 0 940959 -129.04765 -129.04765 4.8889241e-09 -6.1646139e-09 1.6648572e-08 4.1828141e-09 -129.04765 0 Loop time of 1.51631 on 1 procs for 902 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.034007781 -129.047654362 -129.047654362 Force two-norm initial, final = 1.46862 5.14881e-11 Force max component initial, final = 1.43022 4.65653e-11 Final line search alpha, max atom move = 1 4.65653e-11 Iterations, force evaluations = 902 1804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0852 | 1.0852 | 1.0852 | 0.0 | 71.57 Neigh | 0.21803 | 0.21803 | 0.21803 | 0.0 | 14.38 Comm | 0.067758 | 0.067758 | 0.067758 | 0.0 | 4.47 Output | 0.00036097 | 0.00036097 | 0.00036097 | 0.0 | 0.02 Modify | 0.0014594 | 0.0014594 | 0.0014594 | 0.0 | 0.10 Other | | 0.1435 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48436 ave 48436 max 48436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48436 Ave neighs/atom = 417.552 Neighbor list builds = 226 Dangerous builds = 155 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 940959 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 940959 -129.14096 -129.14096 -167.85766 -66.216435 40.357488 -477.71403 -129.14096 0 941000 -129.15219 -129.15219 -1.4253048 14.899353 2.1374945 -21.312762 -129.15219 0 941100 -129.153 -129.153 -0.19495296 -4.3528167 6.8972754 -3.1293175 -129.153 0 941200 -129.15303 -129.15303 0.0044494215 0.29273379 0.092683686 -0.37206922 -129.15303 0 941300 -129.15303 -129.15303 0.34420903 0.20353939 0.88788738 -0.058799678 -129.15303 0 941400 -129.15303 -129.15303 0.036080686 0.090823577 0.059234688 -0.041816206 -129.15303 0 941500 -129.15303 -129.15303 -0.006465426 -0.056735195 -0.027385593 0.06472451 -129.15303 0 941600 -129.15303 -129.15303 0.003618425 0.0038592215 -0.0074200859 0.014416139 -129.15303 0 941700 -129.15303 -129.15303 0.0011820462 0.0067982209 -0.00036629346 -0.0028857889 -129.15303 0 941800 -129.15303 -129.15303 0.0021299167 0.0012007559 0.0026027224 0.0025862718 -129.15303 0 941900 -129.15303 -129.15303 0.00019447737 0.00047197927 0.00018430753 -7.2854693e-05 -129.15303 0 941930 -129.15303 -129.15303 7.1058683e-05 0.000288872 5.1300298e-05 -0.00012699625 -129.15303 0 Loop time of 1.50279 on 1 procs for 971 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.140961469 -129.153032568 -129.153032568 Force two-norm initial, final = 1.3846 1.54633e-06 Force max component initial, final = 1.33612 8.07425e-07 Final line search alpha, max atom move = 1 8.07425e-07 Iterations, force evaluations = 971 1942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1421 | 1.1421 | 1.1421 | 0.0 | 76.00 Neigh | 0.14878 | 0.14878 | 0.14878 | 0.0 | 9.90 Comm | 0.062496 | 0.062496 | 0.062496 | 0.0 | 4.16 Output | 0.0003612 | 0.0003612 | 0.0003612 | 0.0 | 0.02 Modify | 0.0014532 | 0.0014532 | 0.0014532 | 0.0 | 0.10 Other | | 0.1476 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48476 ave 48476 max 48476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48476 Ave neighs/atom = 417.897 Neighbor list builds = 149 Dangerous builds = 106 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 941930 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 941930 -129.23342 -129.23342 -145.64051 -94.628257 61.493826 -403.7871 -129.23342 0 942000 -129.24163 -129.24163 -4.3863844 -12.768305 16.292162 -16.683011 -129.24163 0 942100 -129.24191 -129.24191 0.58113954 -1.4622635 -0.92488129 4.1305634 -129.24191 0 942200 -129.24192 -129.24192 -0.24011288 -0.19389393 -0.23711722 -0.28932749 -129.24192 0 942300 -129.24192 -129.24192 -0.0004937303 0.0061052293 -0.0034033659 -0.0041830543 -129.24192 0 942400 -129.24192 -129.24192 -0.030611385 -0.018497753 -0.060673703 -0.012662701 -129.24192 0 942500 -129.24192 -129.24192 -0.00090141679 0.0015111151 0.015706944 -0.01992231 -129.24192 0 942600 -129.24192 -129.24192 -1.3297206e-05 -0.00028530062 0.00030385981 -5.8450805e-05 -129.24192 0 942680 -129.24192 -129.24192 -1.3815437e-05 -9.0189157e-06 -7.9793353e-06 -2.444806e-05 -129.24192 0 Loop time of 1.16853 on 1 procs for 750 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.233415868 -129.241918206 -129.241918206 Force two-norm initial, final = 1.19781 9.50855e-08 Force max component initial, final = 1.12871 6.83484e-08 Final line search alpha, max atom move = 1 6.83484e-08 Iterations, force evaluations = 750 1500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87641 | 0.87641 | 0.87641 | 0.0 | 75.00 Neigh | 0.13038 | 0.13038 | 0.13038 | 0.0 | 11.16 Comm | 0.048358 | 0.048358 | 0.048358 | 0.0 | 4.14 Output | 0.00021768 | 0.00021768 | 0.00021768 | 0.0 | 0.02 Modify | 0.0011022 | 0.0011022 | 0.0011022 | 0.0 | 0.09 Other | | 0.1121 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48564 ave 48564 max 48564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48564 Ave neighs/atom = 418.655 Neighbor list builds = 136 Dangerous builds = 90 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 942680 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 942680 -129.29837 -129.29837 -104.00772 -125.18324 89.124322 -275.96425 -129.29837 0 942700 -129.30178 -129.30178 1.8268281 -0.15023382 -3.4447788 9.075497 -129.30178 0 942800 -129.30229 -129.30229 13.041931 23.76215 21.736701 -6.373057 -129.30229 0 942900 -129.30232 -129.30232 0.03015031 -0.75749964 0.11836567 0.7295849 -129.30232 0 943000 -129.30232 -129.30232 -0.095651992 -0.13223022 -0.078100965 -0.076624786 -129.30232 0 943100 -129.30232 -129.30232 -0.10917464 -0.17485412 -0.019578268 -0.13309153 -129.30232 0 943200 -129.30232 -129.30232 -0.0020027622 -0.00085832636 -0.0062361987 0.0010862386 -129.30232 0 943300 -129.30232 -129.30232 -2.0742953e-05 -1.0571211e-05 -6.8195714e-05 1.6538065e-05 -129.30232 0 943400 -129.30232 -129.30232 1.6037195e-07 1.7095663e-05 -1.6040544e-05 -5.7400354e-07 -129.30232 0 943500 -129.30232 -129.30232 -2.8917054e-09 1.4554932e-08 -2.0097261e-08 -3.132787e-09 -129.30232 0 943544 -129.30232 -129.30232 1.656061e-08 1.5677663e-08 2.4643263e-08 9.3609036e-09 -129.30232 0 Loop time of 1.44529 on 1 procs for 864 steps with 116 atoms 98.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.298369093 -129.302319634 -129.302319634 Force two-norm initial, final = 0.899031 8.6218e-11 Force max component initial, final = 0.771055 6.88179e-11 Final line search alpha, max atom move = 1 6.88179e-11 Iterations, force evaluations = 864 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0488 | 1.0488 | 1.0488 | 0.0 | 72.57 Neigh | 0.18342 | 0.18342 | 0.18342 | 0.0 | 12.69 Comm | 0.062672 | 0.062672 | 0.062672 | 0.0 | 4.34 Output | 0.00035596 | 0.00035596 | 0.00035596 | 0.0 | 0.02 Modify | 0.0014768 | 0.0014768 | 0.0014768 | 0.0 | 0.10 Other | | 0.1486 | | | 10.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48540 ave 48540 max 48540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48540 Ave neighs/atom = 418.448 Neighbor list builds = 178 Dangerous builds = 130 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 943544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 943544 -129.32665 -129.32665 -42.672268 -129.76411 116.4397 -114.69239 -129.32665 0 943600 -129.32737 -129.32737 1.4067481 -0.97044665 1.9882238 3.2024672 -129.32737 0 943700 -129.3274 -129.3274 -1.9579419 -4.8752027 1.2942705 -2.2928936 -129.3274 0 943800 -129.3274 -129.3274 0.0038191185 0.018965342 -0.08836178 0.080853793 -129.3274 0 943900 -129.3274 -129.3274 0.0031164867 0.025187734 -0.0059817256 -0.0098565484 -129.3274 0 944000 -129.3274 -129.3274 0.0022894869 0.0021238411 0.0029714485 0.0017731711 -129.3274 0 944030 -129.3274 -129.3274 0.00028711447 0.00013816196 0.00049416099 0.00022902047 -129.3274 0 Loop time of 0.834362 on 1 procs for 486 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.326650449 -129.327403106 -129.327403106 Force two-norm initial, final = 0.587441 1.73561e-06 Force max component initial, final = 0.362456 1.37975e-06 Final line search alpha, max atom move = 1 1.37975e-06 Iterations, force evaluations = 486 972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61881 | 0.61881 | 0.61881 | 0.0 | 74.17 Neigh | 0.09568 | 0.09568 | 0.09568 | 0.0 | 11.47 Comm | 0.035607 | 0.035607 | 0.035607 | 0.0 | 4.27 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.02 Modify | 0.00080752 | 0.00080752 | 0.00080752 | 0.0 | 0.10 Other | | 0.08329 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48544 ave 48544 max 48544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48544 Ave neighs/atom = 418.483 Neighbor list builds = 88 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 944030 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 944030 -129.31951 -129.31951 13.880549 -129.37464 134.18379 36.832492 -129.31951 0 944100 -129.31967 -129.31967 -4.1485819 -1.6173519 -2.1893629 -8.6390308 -129.31967 0 944200 -129.31967 -129.31967 0.21389903 0.13016356 -0.11722421 0.62875775 -129.31967 0 944300 -129.31967 -129.31967 0.034045387 0.13552381 -0.072235751 0.038848098 -129.31967 0 944400 -129.31967 -129.31967 0.048162 0.022545799 0.057778705 0.064161498 -129.31967 0 944500 -129.31967 -129.31967 0.0035487712 0.0067423712 -0.0015704352 0.0054743776 -129.31967 0 944561 -129.31967 -129.31967 -2.8663422e-05 -0.00019102961 -0.00034073907 0.00044577842 -129.31967 0 Loop time of 0.770261 on 1 procs for 531 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.319506758 -129.319671927 -129.319671927 Force two-norm initial, final = 0.531162 1.69071e-06 Force max component initial, final = 0.374758 1.24498e-06 Final line search alpha, max atom move = 1 1.24498e-06 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61874 | 0.61874 | 0.61874 | 0.0 | 80.33 Neigh | 0.03783 | 0.03783 | 0.03783 | 0.0 | 4.91 Comm | 0.03357 | 0.03357 | 0.03357 | 0.0 | 4.36 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.02 Modify | 0.00087738 | 0.00087738 | 0.00087738 | 0.0 | 0.11 Other | | 0.0791 | | | 10.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48544 ave 48544 max 48544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48544 Ave neighs/atom = 418.483 Neighbor list builds = 36 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 944561 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 944561 -129.2878 -129.2878 56.211152 -118.00989 138.31486 148.32849 -129.2878 0 944600 -129.28885 -129.28885 -21.523834 -13.634777 -38.996385 -11.94034 -129.28885 0 944700 -129.28891 -129.28891 -0.35501633 -0.35025819 -0.15803676 -0.55675403 -129.28891 0 944800 -129.28891 -129.28891 0.046827012 0.29802849 -0.10309413 -0.05445332 -129.28891 0 944900 -129.28891 -129.28891 0.04518051 -0.29164961 0.22205864 0.2051325 -129.28891 0 945000 -129.28891 -129.28891 -0.026978977 -0.063826957 -0.041312142 0.024202169 -129.28891 0 945100 -129.28891 -129.28891 0.0031299301 0.0072028539 -0.0082060499 0.010392986 -129.28891 0 945200 -129.28891 -129.28891 0.022322548 0.030909548 0.015662833 0.020395263 -129.28891 0 945300 -129.28891 -129.28891 9.0910166e-05 0.00019000224 -0.00011137323 0.00019410149 -129.28891 0 945400 -129.28891 -129.28891 9.4895184e-06 1.0258003e-05 7.9033231e-08 1.8131519e-05 -129.28891 0 945497 -129.28891 -129.28891 2.4671653e-09 9.0928919e-10 1.4915105e-09 5.0006963e-09 -129.28891 0 Loop time of 1.40735 on 1 procs for 936 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.287800387 -129.288913217 -129.288913217 Force two-norm initial, final = 0.662127 3.19509e-11 Force max component initial, final = 0.414277 1.39662e-11 Final line search alpha, max atom move = 1 1.39662e-11 Iterations, force evaluations = 936 1872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1377 | 1.1377 | 1.1377 | 0.0 | 80.84 Neigh | 0.063138 | 0.063138 | 0.063138 | 0.0 | 4.49 Comm | 0.057678 | 0.057678 | 0.057678 | 0.0 | 4.10 Output | 0.00031304 | 0.00031304 | 0.00031304 | 0.0 | 0.02 Modify | 0.0015049 | 0.0015049 | 0.0015049 | 0.0 | 0.11 Other | | 0.147 | | | 10.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48544 ave 48544 max 48544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48544 Ave neighs/atom = 418.483 Neighbor list builds = 66 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 945497 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 945497 -129.24478 -129.24478 81.860021 -95.559269 130.88558 210.25375 -129.24478 0 945500 -129.24498 -129.24498 32.769967 14.127777 17.570019 66.612105 -129.24498 0 945600 -129.24681 -129.24681 1.5844633 6.4601199 -3.6453142 1.9385842 -129.24681 0 945700 -129.24682 -129.24682 -0.15191901 -0.74388632 0.11315961 0.17496967 -129.24682 0 945800 -129.24682 -129.24682 -0.0374801 -0.064044854 -0.10766423 0.05926878 -129.24682 0 945900 -129.24682 -129.24682 0.010750282 0.0044728772 0.017405931 0.010372036 -129.24682 0 946000 -129.24682 -129.24682 9.2287347e-06 2.6801075e-05 0.00019682232 -0.00019593719 -129.24682 0 946100 -129.24682 -129.24682 1.4757999e-07 -2.3360658e-07 -2.4844574e-07 9.2479227e-07 -129.24682 0 946200 -129.24682 -129.24682 1.0282425e-09 1.5055244e-09 1.1151636e-09 4.6403944e-10 -129.24682 0 946230 -129.24682 -129.24682 2.9241054e-09 1.0919808e-08 -5.4251994e-09 3.277708e-09 -129.24682 0 Loop time of 1.15439 on 1 procs for 733 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.244783397 -129.246819375 -129.246819375 Force two-norm initial, final = 0.753075 3.6619e-11 Force max component initial, final = 0.587318 3.0516e-11 Final line search alpha, max atom move = 1 3.0516e-11 Iterations, force evaluations = 733 1466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88852 | 0.88852 | 0.88852 | 0.0 | 76.97 Neigh | 0.10085 | 0.10085 | 0.10085 | 0.0 | 8.74 Comm | 0.048875 | 0.048875 | 0.048875 | 0.0 | 4.23 Output | 0.00025201 | 0.00025201 | 0.00025201 | 0.0 | 0.02 Modify | 0.001184 | 0.001184 | 0.001184 | 0.0 | 0.10 Other | | 0.1147 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48528 ave 48528 max 48528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48528 Ave neighs/atom = 418.345 Neighbor list builds = 98 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 946230 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 946230 -129.2007 -129.2007 88.513424 -78.003559 115.55213 227.9917 -129.2007 0 946300 -129.20288 -129.20288 -1.7498335 2.5070666 -5.3922984 -2.3642687 -129.20288 0 946400 -129.20294 -129.20294 0.077984882 1.2679041 -0.4059317 -0.62801779 -129.20294 0 946500 -129.20294 -129.20294 0.019667266 0.031538084 -0.013445052 0.040908766 -129.20294 0 946600 -129.20294 -129.20294 0.0081442991 -0.047902827 0.01756835 0.054767374 -129.20294 0 946700 -129.20294 -129.20294 0.0064105127 0.076952377 0.074345029 -0.13206587 -129.20294 0 946800 -129.20294 -129.20294 -0.00068553711 0.017400397 0.026504745 -0.045961753 -129.20294 0 946900 -129.20294 -129.20294 0.0001235642 0.0011796029 -0.0018099914 0.0010010811 -129.20294 0 947000 -129.20294 -129.20294 3.1182546e-06 6.3478502e-05 1.1339148e-05 -6.5462886e-05 -129.20294 0 947100 -129.20294 -129.20294 2.6050669e-09 -5.0301801e-08 -4.564893e-08 1.0376593e-07 -129.20294 0 947119 -129.20294 -129.20294 4.3899605e-10 6.5141171e-09 -8.9971755e-09 3.8000465e-09 -129.20294 0 Loop time of 1.35459 on 1 procs for 889 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.200700688 -129.202941256 -129.202941256 Force two-norm initial, final = 0.759343 3.7758e-11 Force max component initial, final = 0.637005 2.51414e-11 Final line search alpha, max atom move = 1 2.51414e-11 Iterations, force evaluations = 889 1778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.074 | 1.074 | 1.074 | 0.0 | 79.29 Neigh | 0.084356 | 0.084356 | 0.084356 | 0.0 | 6.23 Comm | 0.055842 | 0.055842 | 0.055842 | 0.0 | 4.12 Output | 0.000283 | 0.000283 | 0.000283 | 0.0 | 0.02 Modify | 0.0013914 | 0.0013914 | 0.0013914 | 0.0 | 0.10 Other | | 0.1387 | | | 10.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48464 ave 48464 max 48464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48464 Ave neighs/atom = 417.793 Neighbor list builds = 88 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 947119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 947119 -129.16166 -129.16166 76.051413 -62.281651 91.346675 199.08921 -129.16166 0 947200 -129.1634 -129.1634 -3.3038847 -6.3124041 -5.2492218 1.6499718 -129.1634 0 947300 -129.16344 -129.16344 0.39775377 0.32509721 -0.34507184 1.2132359 -129.16344 0 947400 -129.16344 -129.16344 0.42808557 0.83695923 0.55915388 -0.11185639 -129.16344 0 947500 -129.16344 -129.16344 -0.072610284 -0.10462858 -0.10551223 -0.0076900396 -129.16344 0 947600 -129.16344 -129.16344 -0.0047210763 -0.037837748 0.042249941 -0.018575422 -129.16344 0 947700 -129.16344 -129.16344 0.02713146 0.065100803 0.063025705 -0.046732128 -129.16344 0 947800 -129.16344 -129.16344 0.0032334717 0.016904784 -0.007733799 0.00052942949 -129.16344 0 947900 -129.16344 -129.16344 -0.00034179336 0.0030323193 -0.0015003225 -0.0025573768 -129.16344 0 948000 -129.16344 -129.16344 -0.00013712403 0.00037427606 -0.0011892968 0.00040364864 -129.16344 0 948100 -129.16344 -129.16344 -1.841753e-06 -3.2704457e-06 2.4044222e-07 -2.4952554e-06 -129.16344 0 948200 -129.16344 -129.16344 8.2493594e-10 3.4331394e-07 -3.9225871e-07 5.1419582e-08 -129.16344 0 948300 -129.16344 -129.16344 8.9502209e-09 1.4210848e-08 2.0601315e-08 -7.9615002e-09 -129.16344 0 948301 -129.16344 -129.16344 -4.6634033e-09 -4.5369724e-09 -1.1886504e-09 -8.264587e-09 -129.16344 0 Loop time of 1.77695 on 1 procs for 1182 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.161659489 -129.163443423 -129.163443423 Force two-norm initial, final = 0.64836 2.97389e-11 Force max component initial, final = 0.556384 2.30957e-11 Final line search alpha, max atom move = 1 2.30957e-11 Iterations, force evaluations = 1182 2364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4179 | 1.4179 | 1.4179 | 0.0 | 79.79 Neigh | 0.10181 | 0.10181 | 0.10181 | 0.0 | 5.73 Comm | 0.072703 | 0.072703 | 0.072703 | 0.0 | 4.09 Output | 0.00042486 | 0.00042486 | 0.00042486 | 0.0 | 0.02 Modify | 0.0017698 | 0.0017698 | 0.0017698 | 0.0 | 0.10 Other | | 0.1823 | | | 10.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48488 ave 48488 max 48488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48488 Ave neighs/atom = 418 Neighbor list builds = 98 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 948301 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 948301 -129.13087 -129.13087 60.736859 -44.527489 67.845557 158.89251 -129.13087 0 948400 -129.13199 -129.13199 0.23601872 -1.4710687 1.0963179 1.082807 -129.13199 0 948500 -129.132 -129.132 -0.7709644 -0.10842213 -1.2046531 -0.99981793 -129.132 0 948600 -129.132 -129.132 -0.20569147 -0.29204445 0.063241032 -0.38827098 -129.132 0 948700 -129.132 -129.132 0.0032475952 -0.012463004 0.0056249975 0.016580792 -129.132 0 948800 -129.132 -129.132 0.034721185 0.085569938 0.0023168651 0.016276752 -129.132 0 948900 -129.132 -129.132 0.0082228191 0.014569861 0.0052868587 0.0048117373 -129.132 0 949000 -129.132 -129.132 -0.0040395861 -0.010567187 -0.021515228 0.019963656 -129.132 0 949100 -129.132 -129.132 -1.4833806e-05 -0.00010998933 0.00010898031 -4.3492397e-05 -129.132 0 949200 -129.132 -129.132 -1.6857684e-06 -1.5240923e-06 -1.7505118e-06 -1.7827011e-06 -129.132 0 949277 -129.132 -129.132 1.5583469e-09 -6.3718794e-09 1.1781776e-08 -7.3485566e-10 -129.132 0 Loop time of 1.44619 on 1 procs for 976 steps with 116 atoms 97.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.130869997 -129.132001215 -129.132001215 Force two-norm initial, final = 0.508279 9.51056e-11 Force max component initial, final = 0.444141 3.29371e-11 Final line search alpha, max atom move = 1 3.29371e-11 Iterations, force evaluations = 976 1952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.154 | 1.154 | 1.154 | 0.0 | 79.80 Neigh | 0.085207 | 0.085207 | 0.085207 | 0.0 | 5.89 Comm | 0.058781 | 0.058781 | 0.058781 | 0.0 | 4.06 Output | 0.00036383 | 0.00036383 | 0.00036383 | 0.0 | 0.03 Modify | 0.0014293 | 0.0014293 | 0.0014293 | 0.0 | 0.10 Other | | 0.1464 | | | 10.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48536 ave 48536 max 48536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48536 Ave neighs/atom = 418.414 Neighbor list builds = 86 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 949277 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 949277 -129.11017 -129.11017 41.049389 -27.298072 43.133402 107.31284 -129.11017 0 949300 -129.11063 -129.11063 2.0144534 2.2703757 2.0302921 1.7426922 -129.11063 0 949400 -129.11069 -129.11069 -2.6531691 -0.82346393 -4.3962126 -2.7398308 -129.11069 0 949500 -129.11069 -129.11069 -0.023758874 -0.043934267 0.029955124 -0.057297481 -129.11069 0 949600 -129.11069 -129.11069 -0.012206158 0.044140856 -0.098723101 0.017963773 -129.11069 0 949700 -129.11069 -129.11069 -0.0080139461 -0.0054259922 -0.018929494 0.00031364826 -129.11069 0 949800 -129.11069 -129.11069 -0.024135983 -0.044762164 -0.037988765 0.010342981 -129.11069 0 949900 -129.11069 -129.11069 -0.003558883 0.0073447757 0.0028885298 -0.020909955 -129.11069 0 949931 -129.11069 -129.11069 0.0019497972 0.010690042 -0.013260442 0.0084197917 -129.11069 0 Loop time of 1.02699 on 1 procs for 654 steps with 116 atoms 96.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.110172347 -129.110694224 -129.110694224 Force two-norm initial, final = 0.338753 5.45633e-05 Force max component initial, final = 0.300015 3.70759e-05 Final line search alpha, max atom move = 1 3.70759e-05 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78243 | 0.78243 | 0.78243 | 0.0 | 76.19 Neigh | 0.093403 | 0.093403 | 0.093403 | 0.0 | 9.09 Comm | 0.051207 | 0.051207 | 0.051207 | 0.0 | 4.99 Output | 0.00023603 | 0.00023603 | 0.00023603 | 0.0 | 0.02 Modify | 0.00093365 | 0.00093365 | 0.00093365 | 0.0 | 0.09 Other | | 0.09878 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48584 ave 48584 max 48584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48584 Ave neighs/atom = 418.828 Neighbor list builds = 87 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 949931 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 949931 -129.10043 -129.10043 18.467376 -14.555108 19.591246 50.365991 -129.10043 0 950000 -129.10054 -129.10054 0.15361349 -1.005849 1.1108392 0.3558503 -129.10054 0 950100 -129.10055 -129.10055 0.11915141 0.19772402 0.080925888 0.078804319 -129.10055 0 950200 -129.10055 -129.10055 -0.0037185302 -0.013187376 -0.0027754175 0.0048072027 -129.10055 0 950300 -129.10055 -129.10055 -3.4627242e-06 -3.7942434e-05 -7.6770769e-05 0.00010432503 -129.10055 0 950400 -129.10055 -129.10055 -4.3114091e-09 -5.2491588e-09 -4.1577904e-09 -3.527278e-09 -129.10055 0 950452 -129.10055 -129.10055 2.4134984e-09 9.9209953e-09 6.4712399e-09 -9.15174e-09 -129.10055 0 Loop time of 0.808229 on 1 procs for 521 steps with 116 atoms 98.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.100426807 -129.100545615 -129.100545615 Force two-norm initial, final = 0.159625 4.33129e-11 Force max component initial, final = 0.140825 2.77414e-11 Final line search alpha, max atom move = 1 2.77414e-11 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64487 | 0.64487 | 0.64487 | 0.0 | 79.79 Neigh | 0.042516 | 0.042516 | 0.042516 | 0.0 | 5.26 Comm | 0.035554 | 0.035554 | 0.035554 | 0.0 | 4.40 Output | 0.00020766 | 0.00020766 | 0.00020766 | 0.0 | 0.03 Modify | 0.0009141 | 0.0009141 | 0.0009141 | 0.0 | 0.11 Other | | 0.08417 | | | 10.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48616 ave 48616 max 48616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48616 Ave neighs/atom = 419.103 Neighbor list builds = 46 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 950452 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 950452 -129.10194 -129.10194 -3.0007145 0.076234845 -2.6069808 -6.4713976 -129.10194 0 950500 -129.10194 -129.10194 -0.019020366 -0.030799327 0.023923348 -0.050185118 -129.10194 0 950600 -129.10194 -129.10194 -0.00026527705 0.0015562939 0.00083172705 -0.0031838521 -129.10194 0 950700 -129.10194 -129.10194 -0.00088910128 -0.0020225579 -0.0013377439 0.00069299791 -129.10194 0 950800 -129.10194 -129.10194 -2.0897657e-06 5.8957508e-05 -8.2051922e-05 1.6825117e-05 -129.10194 0 950900 -129.10194 -129.10194 -1.9395345e-08 7.6670452e-09 -4.8833261e-08 -1.701982e-08 -129.10194 0 950928 -129.10194 -129.10194 -1.7884583e-08 -1.3613333e-08 -1.6989505e-08 -2.3050911e-08 -129.10194 0 Loop time of 0.679749 on 1 procs for 476 steps with 116 atoms 97.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.101938789 -129.101940463 -129.101940463 Force two-norm initial, final = 0.0198265 9.06697e-11 Force max component initial, final = 0.0180952 6.44545e-11 Final line search alpha, max atom move = 1 6.44545e-11 Iterations, force evaluations = 476 952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57618 | 0.57618 | 0.57618 | 0.0 | 84.76 Neigh | 0.0017312 | 0.0017312 | 0.0017312 | 0.0 | 0.25 Comm | 0.025903 | 0.025903 | 0.025903 | 0.0 | 3.81 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.02 Modify | 0.0006814 | 0.0006814 | 0.0006814 | 0.0 | 0.10 Other | | 0.0751 | | | 11.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48616 ave 48616 max 48616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48616 Ave neighs/atom = 419.103 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 950928 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 950928 -129.11459 -129.11459 -23.091564 15.832423 -23.825111 -61.282004 -129.11459 0 951000 -129.11476 -129.11476 3.0539237 -0.57646859 7.2423126 2.4959271 -129.11476 0 951100 -129.11477 -129.11477 0.02512792 0.11996539 0.4927376 -0.53731923 -129.11477 0 951200 -129.11477 -129.11477 0.014996668 0.045342594 0.004877428 -0.0052300189 -129.11477 0 951300 -129.11477 -129.11477 -0.023308773 -0.024821575 -0.022405147 -0.022699598 -129.11477 0 951303 -129.11477 -129.11477 -0.0056344893 -0.0036527698 -0.008790494 -0.0044602039 -129.11477 0 Loop time of 0.635133 on 1 procs for 375 steps with 116 atoms 98.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.114592112 -129.114768581 -129.114768581 Force two-norm initial, final = 0.192785 4.02148e-05 Force max component initial, final = 0.171354 2.45782e-05 Final line search alpha, max atom move = 1 2.45782e-05 Iterations, force evaluations = 375 750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47904 | 0.47904 | 0.47904 | 0.0 | 75.42 Neigh | 0.060258 | 0.060258 | 0.060258 | 0.0 | 9.49 Comm | 0.028836 | 0.028836 | 0.028836 | 0.0 | 4.54 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.02 Modify | 0.0013072 | 0.0013072 | 0.0013072 | 0.0 | 0.21 Other | | 0.06554 | | | 10.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48656 ave 48656 max 48656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48656 Ave neighs/atom = 419.448 Neighbor list builds = 58 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 951303 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 951303 -129.13804 -129.13804 -44.013022 29.683731 -46.131216 -115.59158 -129.13804 0 951400 -129.13865 -129.13865 0.98952902 0.85936598 0.6792179 1.4300032 -129.13865 0 951500 -129.13866 -129.13866 -0.131215 0.25273734 -0.29466134 -0.35172101 -129.13866 0 951600 -129.13866 -129.13866 -0.013257581 0.026156308 -0.06817736 0.0022483084 -129.13866 0 951700 -129.13866 -129.13866 0.00028679362 -0.0017015944 0.0032416157 -0.00067964046 -129.13866 0 951800 -129.13866 -129.13866 -0.00018214582 -0.00011403258 -0.00027247071 -0.00015993418 -129.13866 0 951819 -129.13866 -129.13866 -2.0762899e-05 -3.7633239e-05 1.9224871e-05 -4.3880328e-05 -129.13866 0 Loop time of 0.950629 on 1 procs for 516 steps with 116 atoms 87.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.138039458 -129.138658454 -129.138658454 Force two-norm initial, final = 0.364395 2.21748e-07 Force max component initial, final = 0.32319 1.2269e-07 Final line search alpha, max atom move = 1 1.2269e-07 Iterations, force evaluations = 516 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73313 | 0.73313 | 0.73313 | 0.0 | 77.12 Neigh | 0.078628 | 0.078628 | 0.078628 | 0.0 | 8.27 Comm | 0.048439 | 0.048439 | 0.048439 | 0.0 | 5.10 Output | 0.0001626 | 0.0001626 | 0.0001626 | 0.0 | 0.02 Modify | 0.00090814 | 0.00090814 | 0.00090814 | 0.0 | 0.10 Other | | 0.08936 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48629 ave 48629 max 48629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48629 Ave neighs/atom = 419.216 Neighbor list builds = 82 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 951819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 951819 -129.1712 -129.1712 -58.499392 46.636805 -65.853328 -156.28165 -129.1712 0 951900 -129.17238 -129.17238 1.6942141 3.4868011 1.9670459 -0.37120481 -129.17238 0 952000 -129.1724 -129.1724 -0.090465021 0.17955744 -0.25769831 -0.19325419 -129.1724 0 952100 -129.1724 -129.1724 0.11728153 -0.23641197 0.36838322 0.21987332 -129.1724 0 952200 -129.1724 -129.1724 0.0039193047 -0.015187144 0.071099404 -0.044154345 -129.1724 0 952300 -129.1724 -129.1724 -5.1677958e-05 0.00017387928 -0.00023208767 -9.6825489e-05 -129.1724 0 952400 -129.1724 -129.1724 2.049905e-07 -1.2400376e-05 -5.411025e-06 1.8426372e-05 -129.1724 0 952500 -129.1724 -129.1724 -1.3934899e-07 -8.9788809e-08 -2.207295e-07 -1.0752867e-07 -129.1724 0 952568 -129.1724 -129.1724 2.9478194e-10 -3.6068645e-09 1.5715167e-09 2.9196936e-09 -129.1724 0 Loop time of 1.47353 on 1 procs for 749 steps with 116 atoms 76.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.171201358 -129.172402238 -129.172402238 Force two-norm initial, final = 0.501122 2.05154e-11 Force max component initial, final = 0.436901 1.00808e-11 Final line search alpha, max atom move = 1 1.00808e-11 Iterations, force evaluations = 749 1498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.092 | 1.092 | 1.092 | 0.0 | 74.11 Neigh | 0.16775 | 0.16775 | 0.16775 | 0.0 | 11.38 Comm | 0.045506 | 0.045506 | 0.045506 | 0.0 | 3.09 Output | 0.00021124 | 0.00021124 | 0.00021124 | 0.0 | 0.01 Modify | 0.00099587 | 0.00099587 | 0.00099587 | 0.0 | 0.07 Other | | 0.167 | | | 11.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48589 ave 48589 max 48589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48589 Ave neighs/atom = 418.871 Neighbor list builds = 94 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 952568 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 952568 -129.2118 -129.2118 -71.385195 60.549652 -85.987558 -188.71768 -129.2118 0 952600 -129.21342 -129.21342 -4.9677569 -2.3288422 -8.6684472 -3.9059813 -129.21342 0 952700 -129.21358 -129.21358 2.6826265 7.8403014 2.2550899 -2.0475119 -129.21358 0 952800 -129.21358 -129.21358 0.02886463 0.090510677 0.023782104 -0.027698892 -129.21358 0 952900 -129.21358 -129.21358 -0.022049256 0.015519168 0.069421556 -0.15108849 -129.21358 0 953000 -129.21358 -129.21358 -0.0067314489 0.0074380784 -0.038251651 0.010619226 -129.21358 0 953100 -129.21358 -129.21358 -3.5644113e-06 -1.146593e-05 -2.5308599e-05 2.6081295e-05 -129.21358 0 953200 -129.21358 -129.21358 1.6322584e-06 -1.1318331e-05 -1.3102843e-06 1.752539e-05 -129.21358 0 953280 -129.21358 -129.21358 3.0358674e-08 3.5112196e-08 3.3035065e-08 2.292876e-08 -129.21358 0 Loop time of 1.88064 on 1 procs for 712 steps with 116 atoms 61.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.211798626 -129.213582859 -129.213582859 Force two-norm initial, final = 0.615135 1.98156e-10 Force max component initial, final = 0.527487 9.81108e-11 Final line search alpha, max atom move = 1 9.81108e-11 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4899 | 1.4899 | 1.4899 | 0.0 | 79.23 Neigh | 0.10252 | 0.10252 | 0.10252 | 0.0 | 5.45 Comm | 0.10944 | 0.10944 | 0.10944 | 0.0 | 5.82 Output | 0.00021696 | 0.00021696 | 0.00021696 | 0.0 | 0.01 Modify | 0.00091887 | 0.00091887 | 0.00091887 | 0.0 | 0.05 Other | | 0.1776 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48541 ave 48541 max 48541 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48541 Ave neighs/atom = 418.457 Neighbor list builds = 104 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 953280 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 953280 -129.25597 -129.25597 -79.21874 75.877432 -104.88295 -208.6507 -129.25597 0 953300 -129.25779 -129.25779 10.211268 -6.8828977 -48.143703 85.660405 -129.25779 0 953400 -129.25808 -129.25808 0.43327228 0.73235906 -2.4564084 3.0238662 -129.25808 0 953500 -129.25809 -129.25809 -0.10911137 -0.082990102 -0.19080891 -0.053535107 -129.25809 0 953600 -129.25809 -129.25809 -0.011256209 -0.16401184 0.11004782 0.020195397 -129.25809 0 953700 -129.25809 -129.25809 -1.2927917e-05 -0.00014399525 -0.0011214635 0.001226675 -129.25809 0 953800 -129.25809 -129.25809 -1.4732009e-06 -5.6611094e-06 -2.8639694e-05 2.98812e-05 -129.25809 0 953900 -129.25809 -129.25809 -8.6941507e-08 3.929382e-07 1.2238543e-06 -1.877617e-06 -129.25809 0 953969 -129.25809 -129.25809 1.8648266e-10 3.8500795e-09 1.1337777e-09 -4.4244092e-09 -129.25809 0 Loop time of 2.58731 on 1 procs for 689 steps with 116 atoms 48.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.255973211 -129.258087556 -129.258087556 Force two-norm initial, final = 0.697696 2.30387e-11 Force max component initial, final = 0.58308 1.23648e-11 Final line search alpha, max atom move = 1 1.23648e-11 Iterations, force evaluations = 689 1378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0119 | 2.0119 | 2.0119 | 0.0 | 77.76 Neigh | 0.22007 | 0.22007 | 0.22007 | 0.0 | 8.51 Comm | 0.11576 | 0.11576 | 0.11576 | 0.0 | 4.47 Output | 0.00026083 | 0.00026083 | 0.00026083 | 0.0 | 0.01 Modify | 0.0011914 | 0.0011914 | 0.0011914 | 0.0 | 0.05 Other | | 0.2381 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48613 ave 48613 max 48613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48613 Ave neighs/atom = 419.078 Neighbor list builds = 98 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 953969 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 953969 -129.2972 -129.2972 -70.431865 93.949542 -120.885 -184.36014 -129.2972 0 954000 -129.29879 -129.29879 8.4723488 -35.460293 49.861667 11.015672 -129.29879 0 954100 -129.29898 -129.29898 -0.35592677 0.081022694 -0.69528579 -0.45351722 -129.29898 0 954200 -129.29898 -129.29898 -0.1244284 0.19943456 -0.081130141 -0.49158962 -129.29898 0 954300 -129.29898 -129.29898 -0.10203712 -0.31107121 -0.12350285 0.1284627 -129.29898 0 954400 -129.29898 -129.29898 -0.007001045 -0.04305077 -0.0093719093 0.031419545 -129.29898 0 954500 -129.29898 -129.29898 -0.0029354802 -0.0042501548 0.015118421 -0.019674707 -129.29898 0 954566 -129.29898 -129.29898 -0.00010494575 -0.00071914792 -0.00027591963 0.0006802303 -129.29898 0 Loop time of 2.22439 on 1 procs for 597 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.297197767 -129.298977158 -129.298977158 Force two-norm initial, final = 0.679514 2.92555e-06 Force max component initial, final = 0.515081 2.00837e-06 Final line search alpha, max atom move = 1 2.00837e-06 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5898 | 1.5898 | 1.5898 | 0.0 | 71.47 Neigh | 0.22372 | 0.22372 | 0.22372 | 0.0 | 10.06 Comm | 0.086853 | 0.086853 | 0.086853 | 0.0 | 3.90 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.01 Modify | 0.00098467 | 0.00098467 | 0.00098467 | 0.0 | 0.04 Other | | 0.3228 | | | 14.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48613 ave 48613 max 48613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48613 Ave neighs/atom = 419.078 Neighbor list builds = 102 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 954566 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 954566 -129.32536 -129.32536 -46.575977 114.09267 -130.40938 -123.41121 -129.32536 0 954600 -129.32613 -129.32613 -9.8109386 -14.462416 -2.386965 -12.583435 -129.32613 0 954700 -129.32621 -129.32621 -0.5512449 -0.83748383 -1.2129779 0.39672707 -129.32621 0 954800 -129.32621 -129.32621 0.041974694 -0.23836819 0.065586147 0.29870613 -129.32621 0 954868 -129.32621 -129.32621 0.00091523695 0.00087620625 0.0012777138 0.00059179084 -129.32621 0 Loop time of 1.1945 on 1 procs for 302 steps with 116 atoms 51.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.325356299 -129.326209801 -129.326209801 Force two-norm initial, final = 0.599348 2.31362e-05 Force max component initial, final = 0.364276 4.97196e-06 Final line search alpha, max atom move = 1 4.97196e-06 Iterations, force evaluations = 302 604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7206 | 0.7206 | 0.7206 | 0.0 | 60.33 Neigh | 0.32867 | 0.32867 | 0.32867 | 0.0 | 27.52 Comm | 0.055294 | 0.055294 | 0.055294 | 0.0 | 4.63 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.01 Modify | 0.00052834 | 0.00052834 | 0.00052834 | 0.0 | 0.04 Other | | 0.0893 | | | 7.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48613 ave 48613 max 48613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48613 Ave neighs/atom = 419.078 Neighbor list builds = 86 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 954868 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 954868 -129.32804 -129.32804 -3.1929231 129.91537 -130.95127 -8.5428753 -129.32804 0 954900 -129.32814 -129.32814 -0.010542853 -0.065243089 0.11269184 -0.079077309 -129.32814 0 955000 -129.32814 -129.32814 -0.00087518431 -0.0013017045 -0.0019569194 0.00063307101 -129.32814 0 955100 -129.32814 -129.32814 -0.019643683 -0.01505688 -0.024229145 -0.019645025 -129.32814 0 955110 -129.32814 -129.32814 -4.7479886e-06 -0.0015119096 -0.0010916682 0.0025893339 -129.32814 0 Loop time of 0.396713 on 1 procs for 242 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.328040727 -129.328144185 -129.328144185 Force two-norm initial, final = 0.515777 1.50227e-05 Force max component initial, final = 0.365743 7.23195e-06 Final line search alpha, max atom move = 1 7.23195e-06 Iterations, force evaluations = 242 484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32927 | 0.32927 | 0.32927 | 0.0 | 83.00 Neigh | 0.0067818 | 0.0067818 | 0.0067818 | 0.0 | 1.71 Comm | 0.014745 | 0.014745 | 0.014745 | 0.0 | 3.72 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.03 Modify | 0.00031924 | 0.00031924 | 0.00031924 | 0.0 | 0.08 Other | | 0.04548 | | | 11.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48613 ave 48613 max 48613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48613 Ave neighs/atom = 419.078 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 955110 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 955110 -129.29476 -129.29476 58.300956 137.7483 -119.67475 156.82932 -129.29476 0 955200 -129.29597 -129.29597 -2.2595576 -2.7849677 -0.14478573 -3.8489194 -129.29597 0 955300 -129.29599 -129.29599 -0.75171004 -1.5856244 -0.01464504 -0.65486069 -129.29599 0 955400 -129.29599 -129.29599 -0.074933028 -0.070610568 -0.09108008 -0.063108435 -129.29599 0 955500 -129.29599 -129.29599 0.00456911 -0.078869936 0.015961915 0.07661535 -129.29599 0 955600 -129.29599 -129.29599 0.00028946995 -1.7102757e-06 0.00074895102 0.00012116909 -129.29599 0 955700 -129.29599 -129.29599 -1.6603741e-05 -1.9043064e-05 -1.2505461e-05 -1.8262698e-05 -129.29599 0 955798 -129.29599 -129.29599 -1.6510692e-07 1.9911552e-06 4.1324566e-07 -2.8997216e-06 -129.29599 0 Loop time of 2.29207 on 1 procs for 688 steps with 116 atoms 54.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.294755105 -129.295991 -129.295991 Force two-norm initial, final = 0.679383 1.03207e-08 Force max component initial, final = 0.438015 8.09832e-09 Final line search alpha, max atom move = 1 8.09832e-09 Iterations, force evaluations = 688 1376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.815 | 1.815 | 1.815 | 0.0 | 79.19 Neigh | 0.15707 | 0.15707 | 0.15707 | 0.0 | 6.85 Comm | 0.067869 | 0.067869 | 0.067869 | 0.0 | 2.96 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.01 Modify | 0.01675 | 0.01675 | 0.01675 | 0.0 | 0.73 Other | | 0.2352 | | | 10.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48613 ave 48613 max 48613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48613 Ave neighs/atom = 419.078 Neighbor list builds = 116 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 955798 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 955798 -129.22376 -129.22376 126.78255 133.2921 -97.315084 344.37064 -129.22376 0 955800 -129.2241 -129.2241 -4.6605124 7.8030542 23.917271 -45.701863 -129.2241 0 955900 -129.22894 -129.22894 -7.8094659 -0.97716377 -13.636813 -8.8144204 -129.22894 0 956000 -129.22902 -129.22902 0.18427363 0.28923178 0.032130987 0.23145811 -129.22902 0 956100 -129.22902 -129.22902 -0.016278652 0.075316521 -0.01828596 -0.10586652 -129.22902 0 956200 -129.22902 -129.22902 -0.0058461833 -0.0055883438 -0.0047840815 -0.0071661247 -129.22902 0 956300 -129.22902 -129.22902 -9.6022777e-07 -0.00013287951 7.6855871e-05 5.314296e-05 -129.22902 0 956400 -129.22902 -129.22902 3.739753e-05 6.2705347e-05 2.5590067e-05 2.3897176e-05 -129.22902 0 956500 -129.22902 -129.22902 -2.3906778e-06 -6.0196633e-06 3.1145336e-07 -1.4638234e-06 -129.22902 0 956600 -129.22902 -129.22902 -3.2848271e-08 -7.2863873e-08 -7.3617789e-08 4.7936851e-08 -129.22902 0 956700 -129.22902 -129.22902 -6.0489641e-09 4.206566e-09 -4.8247476e-09 -1.7528711e-08 -129.22902 0 956731 -129.22902 -129.22902 6.9003016e-10 6.5458838e-10 2.8766092e-10 1.1278412e-09 -129.22902 0 Loop time of 2.87153 on 1 procs for 933 steps with 116 atoms 54.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.223755771 -129.22902133 -129.22902133 Force two-norm initial, final = 1.0888 6.28315e-12 Force max component initial, final = 0.961952 3.15014e-12 Final line search alpha, max atom move = 1 3.15014e-12 Iterations, force evaluations = 933 1866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2013 | 2.2013 | 2.2013 | 0.0 | 76.66 Neigh | 0.24317 | 0.24317 | 0.24317 | 0.0 | 8.47 Comm | 0.078318 | 0.078318 | 0.078318 | 0.0 | 2.73 Output | 0.00033474 | 0.00033474 | 0.00033474 | 0.0 | 0.01 Modify | 0.0014882 | 0.0014882 | 0.0014882 | 0.0 | 0.05 Other | | 0.347 | | | 12.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48613 ave 48613 max 48613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48613 Ave neighs/atom = 419.078 Neighbor list builds = 126 Dangerous builds = 86 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 956731 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 956731 -129.12473 -129.12473 182.61285 110.92566 -71.714412 508.62731 -129.12473 0 956800 -129.13502 -129.13502 -5.9044952 -1.5419405 -5.6588233 -10.512722 -129.13502 0 956900 -129.13543 -129.13543 1.810656 1.3879201 -5.8031815 9.8472293 -129.13543 0 957000 -129.13546 -129.13546 0.18629545 0.14057227 0.42040439 -0.0020903016 -129.13546 0 957100 -129.13546 -129.13546 0.091810578 -0.53578866 0.90656321 -0.095342822 -129.13546 0 957200 -129.13546 -129.13546 0.036969871 0.041983779 0.057969111 0.010956724 -129.13546 0 957300 -129.13546 -129.13546 0.0077558726 0.0075248821 0.0013949184 0.014347817 -129.13546 0 957400 -129.13546 -129.13546 0.00016344947 0.00072595937 0.00014415494 -0.0003797659 -129.13546 0 957500 -129.13546 -129.13546 -4.7529702e-06 -1.2583683e-05 9.5413071e-06 -1.1216535e-05 -129.13546 0 957600 -129.13546 -129.13546 1.4107148e-07 6.9012773e-07 -2.4540741e-07 -2.1505878e-08 -129.13546 0 957695 -129.13546 -129.13546 -2.1482449e-09 -1.8475119e-09 -1.3544983e-09 -3.2427245e-09 -129.13546 0 Loop time of 2.57132 on 1 procs for 964 steps with 116 atoms 61.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.124728317 -129.135459603 -129.135459603 Force two-norm initial, final = 1.5026 1.37205e-11 Force max component initial, final = 1.42124 9.05988e-12 Final line search alpha, max atom move = 1 9.05988e-12 Iterations, force evaluations = 964 1928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0614 | 2.0614 | 2.0614 | 0.0 | 80.17 Neigh | 0.18016 | 0.18016 | 0.18016 | 0.0 | 7.01 Comm | 0.11254 | 0.11254 | 0.11254 | 0.0 | 4.38 Output | 0.00029802 | 0.00029802 | 0.00029802 | 0.0 | 0.01 Modify | 0.0014091 | 0.0014091 | 0.0014091 | 0.0 | 0.05 Other | | 0.2155 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48541 ave 48541 max 48541 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48541 Ave neighs/atom = 418.457 Neighbor list builds = 188 Dangerous builds = 122 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 957695 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 957695 -129.013 -129.013 216.09041 80.57555 -47.453944 615.14962 -129.013 0 957700 -129.02149 -129.02149 -667.32011 -723.89614 -826.94421 -451.11998 -129.02149 0 957800 -129.02767 -129.02767 -0.93058887 -0.93020837 0.35695815 -2.2185164 -129.02767 0 957900 -129.02779 -129.02779 -0.12459643 1.5715535 -0.71400215 -1.2313406 -129.02779 0 958000 -129.02779 -129.02779 0.058684412 -0.45214488 0.16586873 0.46232939 -129.02779 0 958100 -129.02779 -129.02779 0.37301194 0.18401291 0.62539666 0.30962625 -129.02779 0 958200 -129.02779 -129.02779 0.14455913 0.20995152 0.026367778 0.19735808 -129.02779 0 958300 -129.02779 -129.02779 0.046467072 0.060240507 0.057556286 0.021604421 -129.02779 0 958400 -129.02779 -129.02779 0.0067411023 0.016617587 0.012995615 -0.0093898951 -129.02779 0 958472 -129.02779 -129.02779 0.00054678152 -0.0004751146 0.00062197372 0.0014934854 -129.02779 0 Loop time of 1.83999 on 1 procs for 777 steps with 116 atoms 70.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.012998284 -129.027788705 -129.027788705 Force two-norm initial, final = 1.78049 4.90117e-06 Force max component initial, final = 1.71972 4.17472e-06 Final line search alpha, max atom move = 1 4.17472e-06 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.407 | 1.407 | 1.407 | 0.0 | 76.47 Neigh | 0.14286 | 0.14286 | 0.14286 | 0.0 | 7.76 Comm | 0.10351 | 0.10351 | 0.10351 | 0.0 | 5.63 Output | 0.00020862 | 0.00020862 | 0.00020862 | 0.0 | 0.01 Modify | 0.0010569 | 0.0010569 | 0.0010569 | 0.0 | 0.06 Other | | 0.1854 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48509 ave 48509 max 48509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48509 Ave neighs/atom = 418.181 Neighbor list builds = 142 Dangerous builds = 88 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 958472 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 958472 -128.901 -128.901 228.3236 52.130973 -28.3676 661.20743 -128.901 0 958500 -128.91589 -128.91589 -42.773112 63.201357 -32.703179 -158.81751 -128.91589 0 958600 -128.9173 -128.9173 -28.883309 -19.494126 -24.517882 -42.637918 -128.9173 0 958700 -128.91737 -128.91737 0.0090859301 0.51407027 0.25641676 -0.74322924 -128.91737 0 958800 -128.91738 -128.91738 0.00082799306 -0.15647292 0.094751919 0.064204976 -128.91738 0 958900 -128.91738 -128.91738 0.017177144 0.0044589777 0.026498344 0.020574109 -128.91738 0 959000 -128.91738 -128.91738 3.5407939e-05 -0.0014321597 3.2479568e-06 0.0015351356 -128.91738 0 959100 -128.91738 -128.91738 -2.7806178e-05 -5.5208755e-05 -1.66347e-05 -1.157508e-05 -128.91738 0 959200 -128.91738 -128.91738 1.0520276e-07 -5.4645828e-08 4.3148387e-07 -6.1229756e-08 -128.91738 0 959222 -128.91738 -128.91738 1.6072556e-08 1.5653309e-08 1.4667208e-08 1.789715e-08 -128.91738 0 Loop time of 2.56734 on 1 procs for 750 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.901003373 -128.917378224 -128.917378224 Force two-norm initial, final = 1.89953 1.03897e-10 Force max component initial, final = 1.84956 5.00581e-11 Final line search alpha, max atom move = 1 5.00581e-11 Iterations, force evaluations = 750 1500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8327 | 1.8327 | 1.8327 | 0.0 | 71.39 Neigh | 0.31807 | 0.31807 | 0.31807 | 0.0 | 12.39 Comm | 0.099083 | 0.099083 | 0.099083 | 0.0 | 3.86 Output | 0.00029349 | 0.00029349 | 0.00029349 | 0.0 | 0.01 Modify | 0.0011032 | 0.0011032 | 0.0011032 | 0.0 | 0.04 Other | | 0.316 | | | 12.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48493 ave 48493 max 48493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48493 Ave neighs/atom = 418.043 Neighbor list builds = 158 Dangerous builds = 103 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 959222 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 959222 -128.79643 -128.79643 216.60323 18.468376 -16.225794 647.56712 -128.79643 0 959300 -128.81173 -128.81173 5.3765482 15.584935 -4.0187542 4.563464 -128.81173 0 959400 -128.8119 -128.8119 1.3017038 0.1975425 1.9570487 1.7505201 -128.8119 0 959500 -128.81191 -128.81191 -0.03794249 -0.11465073 -0.10811035 0.10893362 -128.81191 0 959600 -128.81191 -128.81191 0.022653701 0.11771926 0.03116377 -0.080921923 -128.81191 0 959700 -128.81191 -128.81191 0.023353846 -0.087916885 -0.0068974145 0.16487584 -128.81191 0 959800 -128.81191 -128.81191 0.012710162 -0.05047563 0.068975289 0.019630826 -128.81191 0 959900 -128.81191 -128.81191 0.029167218 -0.013445829 0.083094441 0.017853041 -128.81191 0 960000 -128.81191 -128.81191 0.0036273689 -0.036433652 0.092992293 -0.045676534 -128.81191 0 960100 -128.81191 -128.81191 0.00059216237 0.00063871253 0.00047464636 0.00066312822 -128.81191 0 960200 -128.81191 -128.81191 1.8600699e-06 1.1860998e-05 7.3040311e-06 -1.3584819e-05 -128.81191 0 960300 -128.81191 -128.81191 8.836516e-08 5.2247947e-08 6.9102902e-08 1.4374463e-07 -128.81191 0 960400 -128.81191 -128.81191 -8.3767666e-09 -2.1126041e-08 7.6732753e-09 -1.1677535e-08 -128.81191 0 960459 -128.81191 -128.81191 1.452875e-09 1.378374e-10 1.7428208e-09 2.4779669e-09 -128.81191 0 Loop time of 2.1068 on 1 procs for 1237 steps with 116 atoms 91.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.79643486 -128.811908609 -128.811908609 Force two-norm initial, final = 1.85476 1.25361e-11 Force max component initial, final = 1.81256 6.93545e-12 Final line search alpha, max atom move = 1 6.93545e-12 Iterations, force evaluations = 1237 2474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6858 | 1.6858 | 1.6858 | 0.0 | 80.02 Neigh | 0.12506 | 0.12506 | 0.12506 | 0.0 | 5.94 Comm | 0.086377 | 0.086377 | 0.086377 | 0.0 | 4.10 Output | 0.00032449 | 0.00032449 | 0.00032449 | 0.0 | 0.02 Modify | 0.0017426 | 0.0017426 | 0.0017426 | 0.0 | 0.08 Other | | 0.2075 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48501 ave 48501 max 48501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48501 Ave neighs/atom = 418.112 Neighbor list builds = 122 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 960459 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 960459 -128.70224 -128.70224 199.70363 0.20278747 -8.2666824 607.17477 -128.70224 0 960500 -128.71484 -128.71484 4.1753918 9.7316816 -6.4476075 9.2421014 -128.71484 0 960600 -128.71563 -128.71563 -1.8283068 -3.6108234 -0.13552054 -1.7385765 -128.71563 0 960700 -128.71567 -128.71567 -0.27170583 -0.28642647 -0.27427664 -0.25441439 -128.71567 0 960800 -128.71567 -128.71567 -0.067244843 -0.071604923 -0.061667151 -0.068462454 -128.71567 0 960900 -128.71567 -128.71567 -0.075697243 -0.23359668 0.11012847 -0.10362352 -128.71567 0 961000 -128.71567 -128.71567 -0.015878838 -0.042363757 -0.029648567 0.02437581 -128.71567 0 961100 -128.71567 -128.71567 -0.0044849069 -0.004320597 -0.0073316114 -0.0018025123 -128.71567 0 961200 -128.71567 -128.71567 0.00045809629 0.0018622429 0.0027721593 -0.0032601134 -128.71567 0 961300 -128.71567 -128.71567 0.00012121482 0.00010994469 9.0803226e-05 0.00016289654 -128.71567 0 961400 -128.71567 -128.71567 -3.6066007e-06 0.00012506394 0.00020460741 -0.00034049115 -128.71567 0 961500 -128.71567 -128.71567 -2.9500861e-06 -1.297625e-05 2.8763101e-06 1.2496821e-06 -128.71567 0 961600 -128.71567 -128.71567 -2.6597584e-09 7.4180506e-09 -1.9153576e-09 -1.3481968e-08 -128.71567 0 961622 -128.71567 -128.71567 -4.8565376e-09 8.2001807e-09 -4.7660057e-09 -1.8003788e-08 -128.71567 0 Loop time of 2.47762 on 1 procs for 1163 steps with 116 atoms 73.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.702239144 -128.715670949 -128.715670949 Force two-norm initial, final = 1.73778 5.89372e-11 Force max component initial, final = 1.70058 5.04232e-11 Final line search alpha, max atom move = 1 5.04232e-11 Iterations, force evaluations = 1163 2326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8236 | 1.8236 | 1.8236 | 0.0 | 73.60 Neigh | 0.2948 | 0.2948 | 0.2948 | 0.0 | 11.90 Comm | 0.11057 | 0.11057 | 0.11057 | 0.0 | 4.46 Output | 0.00034714 | 0.00034714 | 0.00034714 | 0.0 | 0.01 Modify | 0.0016036 | 0.0016036 | 0.0016036 | 0.0 | 0.06 Other | | 0.2467 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48469 ave 48469 max 48469 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48469 Ave neighs/atom = 417.836 Neighbor list builds = 161 Dangerous builds = 103 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 961622 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 961622 -128.61974 -128.61974 178.92268 -9.9402765 -3.2100609 549.91839 -128.61974 0 961700 -128.63053 -128.63053 -3.9225151 0.17772044 0.73146891 -12.676735 -128.63053 0 961800 -128.6307 -128.6307 -0.5355781 -0.52827294 0.026521132 -1.1049825 -128.6307 0 961900 -128.6307 -128.6307 0.074531494 0.54717286 -0.21338157 -0.1101968 -128.6307 0 962000 -128.6307 -128.6307 0.016226681 0.013890138 -0.012394677 0.047184583 -128.6307 0 962100 -128.6307 -128.6307 -0.0060363829 0.03597836 -0.099107472 0.045019964 -128.6307 0 962195 -128.6307 -128.6307 -0.00024439526 0.0013198831 0.00017250095 -0.0022255698 -128.6307 0 Loop time of 1.46029 on 1 procs for 573 steps with 116 atoms 64.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.61973525 -128.630699705 -128.630699705 Force two-norm initial, final = 1.57374 7.27644e-06 Force max component initial, final = 1.54116 6.2371e-06 Final line search alpha, max atom move = 1 6.2371e-06 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94904 | 0.94904 | 0.94904 | 0.0 | 64.99 Neigh | 0.24198 | 0.24198 | 0.24198 | 0.0 | 16.57 Comm | 0.10003 | 0.10003 | 0.10003 | 0.0 | 6.85 Output | 0.00014377 | 0.00014377 | 0.00014377 | 0.0 | 0.01 Modify | 0.00066996 | 0.00066996 | 0.00066996 | 0.0 | 0.05 Other | | 0.1684 | | | 11.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48407 ave 48407 max 48407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48407 Ave neighs/atom = 417.302 Neighbor list builds = 118 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 962195 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 962195 -128.63072 -128.63072 -0.044310371 -0.0091206733 0.016222504 -0.14003294 -128.63072 0 962200 -128.63072 -128.63072 0.0021323818 0.006599428 0.0058899966 -0.0060922793 -128.63072 0 962282 -128.63072 -128.63072 0.00021051502 -6.5690002e-06 0.0001299659 0.00050814815 -128.63072 0 Loop time of 0.116027 on 1 procs for 87 steps with 116 atoms 96.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.630723212 -128.630723213 -128.630723213 Force two-norm initial, final = 0.000403849 1.57457e-06 Force max component initial, final = 0.000392672 1.42492e-06 Final line search alpha, max atom move = 1 1.42492e-06 Iterations, force evaluations = 87 174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.09928 | 0.09928 | 0.09928 | 0.0 | 85.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0041533 | 0.0041533 | 0.0041533 | 0.0 | 3.58 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.02 Modify | 8.75e-05 | 8.75e-05 | 8.75e-05 | 0.0 | 0.08 Other | | 0.01248 | | | 10.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48407 ave 48407 max 48407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48407 Ave neighs/atom = 417.302 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 962282 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 962282 -128.5491 -128.5491 154.85442 -17.138311 -0.9058491 482.60743 -128.5491 0 962300 -128.55628 -128.55628 -1.1849471 12.436992 -13.95366 -2.0381726 -128.55628 0 962400 -128.5575 -128.5575 -1.1004001 -0.13004548 -0.72099434 -2.4501604 -128.5575 0 962500 -128.55753 -128.55753 0.17111393 1.0396884 -0.059870788 -0.46647583 -128.55753 0 962600 -128.55753 -128.55753 -0.012073959 -0.0067272256 -0.030635573 0.0011409221 -128.55753 0 962700 -128.55753 -128.55753 -0.24007566 -0.003456464 -0.18445679 -0.53231371 -128.55753 0 962800 -128.55753 -128.55753 0.011841401 -0.017448041 -0.0057115748 0.058683817 -128.55753 0 962900 -128.55753 -128.55753 -0.00044146145 0.0096497111 0.0066292666 -0.017603362 -128.55753 0 963000 -128.55753 -128.55753 -0.00034241675 -0.00020533939 -0.00037949725 -0.00044241361 -128.55753 0 963100 -128.55753 -128.55753 -2.3921478e-05 -4.4918396e-05 -4.9969702e-05 2.3123664e-05 -128.55753 0 963200 -128.55753 -128.55753 -1.5640579e-07 -1.6461519e-07 -1.9495174e-07 -1.0965043e-07 -128.55753 0 963291 -128.55753 -128.55753 1.3449716e-10 9.9944679e-10 1.6895087e-10 -7.6490619e-10 -128.55753 0 Loop time of 1.90567 on 1 procs for 1009 steps with 116 atoms 78.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.549097986 -128.557532878 -128.557532878 Force two-norm initial, final = 1.38158 8.53907e-12 Force max component initial, final = 1.3533 2.80421e-12 Final line search alpha, max atom move = 1 2.80421e-12 Iterations, force evaluations = 1009 2018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4519 | 1.4519 | 1.4519 | 0.0 | 76.19 Neigh | 0.15812 | 0.15812 | 0.15812 | 0.0 | 8.30 Comm | 0.077501 | 0.077501 | 0.077501 | 0.0 | 4.07 Output | 0.00033569 | 0.00033569 | 0.00033569 | 0.0 | 0.02 Modify | 0.0012617 | 0.0012617 | 0.0012617 | 0.0 | 0.07 Other | | 0.2166 | | | 11.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48303 ave 48303 max 48303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48303 Ave neighs/atom = 416.405 Neighbor list builds = 130 Dangerous builds = 81 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 963291 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 963291 -128.48966 -128.48966 129.86433 -22.058351 1.498347 410.153 -128.48966 0 963300 -128.49386 -128.49386 92.99321 139.75509 126.09721 13.127338 -128.49386 0 963400 -128.49579 -128.49579 2.9939608 13.420609 -7.3139114 2.8751844 -128.49579 0 963500 -128.49583 -128.49583 -2.5576406 -2.2317748 -5.6969641 0.25581709 -128.49583 0 963600 -128.49583 -128.49583 -0.32893646 -0.45056364 -0.52087123 -0.015374501 -128.49583 0 963700 -128.49583 -128.49583 0.21704341 -0.025696289 0.79544962 -0.11862308 -128.49583 0 963800 -128.49583 -128.49583 -0.0015189815 0.0085266552 -0.019698632 0.0066150328 -128.49583 0 963836 -128.49583 -128.49583 -0.0047663767 -0.0020968876 -0.01024188 -0.0019603625 -128.49583 0 Loop time of 1.44447 on 1 procs for 545 steps with 116 atoms 64.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.489661844 -128.495830543 -128.495830543 Force two-norm initial, final = 1.17524 3.0357e-05 Force max component initial, final = 1.15072 2.87459e-05 Final line search alpha, max atom move = 1 2.87459e-05 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9673 | 0.9673 | 0.9673 | 0.0 | 66.97 Neigh | 0.23534 | 0.23534 | 0.23534 | 0.0 | 16.29 Comm | 0.077042 | 0.077042 | 0.077042 | 0.0 | 5.33 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.01 Modify | 0.00086832 | 0.00086832 | 0.00086832 | 0.0 | 0.06 Other | | 0.1638 | | | 11.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48263 ave 48263 max 48263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48263 Ave neighs/atom = 416.06 Neighbor list builds = 120 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 963836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 963836 -128.44077 -128.44077 106.2338 -22.16171 1.1107865 339.75233 -128.44077 0 963900 -128.4449 -128.4449 5.4879547 -12.561899 16.672957 12.352806 -128.4449 0 964000 -128.44505 -128.44505 1.1314702 0.89538426 1.8617352 0.63729112 -128.44505 0 964100 -128.44505 -128.44505 -0.64384707 -0.24339148 -0.9085304 -0.77961934 -128.44505 0 964200 -128.44505 -128.44505 0.13705742 0.25166944 0.056386612 0.10311619 -128.44505 0 964300 -128.44505 -128.44505 0.046515522 -0.029045981 0.077450765 0.091141781 -128.44505 0 964400 -128.44505 -128.44505 0.027228207 0.057667854 0.017868266 0.0061485012 -128.44505 0 964500 -128.44505 -128.44505 0.01201018 0.00046384495 0.014640442 0.020926252 -128.44505 0 964600 -128.44505 -128.44505 0.00034133669 0.00024681948 0.00028567165 0.00049151895 -128.44505 0 964700 -128.44505 -128.44505 1.5755896e-07 1.3312564e-07 1.5653809e-07 1.8301314e-07 -128.44505 0 964800 -128.44505 -128.44505 -4.0713495e-09 -3.1720163e-10 -8.2047627e-09 -3.6920842e-09 -128.44505 0 964801 -128.44505 -128.44505 5.4558897e-09 1.0650384e-08 -8.2495981e-09 1.3966883e-08 -128.44505 0 Loop time of 2.45839 on 1 procs for 965 steps with 116 atoms 62.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.440773088 -128.445051683 -128.445051683 Force two-norm initial, final = 0.974173 5.46764e-11 Force max component initial, final = 0.953632 3.9203e-11 Final line search alpha, max atom move = 1 3.9203e-11 Iterations, force evaluations = 965 1930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9921 | 1.9921 | 1.9921 | 0.0 | 81.03 Neigh | 0.13368 | 0.13368 | 0.13368 | 0.0 | 5.44 Comm | 0.12519 | 0.12519 | 0.12519 | 0.0 | 5.09 Output | 0.000314 | 0.000314 | 0.000314 | 0.0 | 0.01 Modify | 0.001277 | 0.001277 | 0.001277 | 0.0 | 0.05 Other | | 0.2058 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48199 ave 48199 max 48199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48199 Ave neighs/atom = 415.509 Neighbor list builds = 94 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 964801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 964801 -128.4019 -128.4019 82.299637 -23.52464 0.19830906 270.22524 -128.4019 0 964900 -128.40463 -128.40463 -6.7216623 -0.68335746 -8.0887409 -11.392889 -128.40463 0 965000 -128.40465 -128.40465 -0.12389151 0.055834295 -0.17729938 -0.25020944 -128.40465 0 965100 -128.40466 -128.40466 -0.15409584 -0.14758383 -0.13029632 -0.18440738 -128.40466 0 965200 -128.40466 -128.40466 0.00092586989 -0.0057226859 -0.014821741 0.023322036 -128.40466 0 965300 -128.40466 -128.40466 6.7760424e-07 1.0361008e-05 5.802578e-06 -1.4130773e-05 -128.40466 0 965400 -128.40466 -128.40466 1.0901779e-06 -1.4330822e-06 2.1986034e-06 2.5050123e-06 -128.40466 0 965500 -128.40466 -128.40466 1.0361356e-06 7.8254107e-07 1.5300688e-06 7.9579678e-07 -128.40466 0 965600 -128.40466 -128.40466 -4.7660585e-09 -4.950897e-09 -2.1176011e-09 -7.2296774e-09 -128.40466 0 965652 -128.40466 -128.40466 -8.0078041e-11 -4.6813599e-10 -1.3384119e-10 3.6174307e-10 -128.40466 0 Loop time of 1.72091 on 1 procs for 851 steps with 116 atoms 73.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.40190354 -128.404655058 -128.404655058 Force two-norm initial, final = 0.776156 2.08771e-12 Force max component initial, final = 0.758769 1.31493e-12 Final line search alpha, max atom move = 1 1.31493e-12 Iterations, force evaluations = 851 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3174 | 1.3174 | 1.3174 | 0.0 | 76.55 Neigh | 0.12703 | 0.12703 | 0.12703 | 0.0 | 7.38 Comm | 0.08116 | 0.08116 | 0.08116 | 0.0 | 4.72 Output | 0.00021291 | 0.00021291 | 0.00021291 | 0.0 | 0.01 Modify | 0.0010931 | 0.0010931 | 0.0010931 | 0.0 | 0.06 Other | | 0.194 | | | 11.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48199 ave 48199 max 48199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48199 Ave neighs/atom = 415.509 Neighbor list builds = 98 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 965652 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 965652 -128.37243 -128.37243 63.39121 -16.348845 0.94273146 205.57974 -128.37243 0 965700 -128.37395 -128.37395 -0.38718558 -10.086231 -2.7696265 11.694301 -128.37395 0 965800 -128.37403 -128.37403 2.9759682 3.1159047 1.4530171 4.3589827 -128.37403 0 965900 -128.37404 -128.37404 0.0053037383 -0.070694201 -0.29872216 0.38532757 -128.37404 0 966000 -128.37404 -128.37404 -0.071820922 0.13766803 0.0032136353 -0.35634444 -128.37404 0 966100 -128.37404 -128.37404 -0.049043381 -0.061031609 -0.052480383 -0.033618149 -128.37404 0 966200 -128.37404 -128.37404 -0.00047319272 0.0017131148 -3.7216678e-05 -0.0030954763 -128.37404 0 966300 -128.37404 -128.37404 -3.6523097e-06 -1.2669158e-06 -5.4468977e-06 -4.2431156e-06 -128.37404 0 966400 -128.37404 -128.37404 6.5882562e-09 1.7951914e-07 -1.237217e-07 -3.6032678e-08 -128.37404 0 966462 -128.37404 -128.37404 1.1311835e-10 1.224611e-10 7.2612238e-10 -5.0922843e-10 -128.37404 0 Loop time of 2.21572 on 1 procs for 810 steps with 116 atoms 57.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.37242715 -128.374036523 -128.374036523 Force two-norm initial, final = 0.590085 1.12501e-11 Force max component initial, final = 0.577427 2.29022e-12 Final line search alpha, max atom move = 1 2.29022e-12 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7574 | 1.7574 | 1.7574 | 0.0 | 79.31 Neigh | 0.069116 | 0.069116 | 0.069116 | 0.0 | 3.12 Comm | 0.081077 | 0.081077 | 0.081077 | 0.0 | 3.66 Output | 0.00021291 | 0.00021291 | 0.00021291 | 0.0 | 0.01 Modify | 0.024931 | 0.024931 | 0.024931 | 0.0 | 1.13 Other | | 0.283 | | | 12.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48199 ave 48199 max 48199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48199 Ave neighs/atom = 415.509 Neighbor list builds = 74 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 966462 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 966462 -128.35196 -128.35196 42.23072 -13.540897 1.0923438 139.14071 -128.35196 0 966500 -128.35268 -128.35268 -16.090747 -11.288803 -18.474444 -18.508995 -128.35268 0 966600 -128.35273 -128.35273 0.24331928 -0.068591762 0.10787778 0.69067181 -128.35273 0 966700 -128.35273 -128.35273 0.24051436 0.26966135 0.31987118 0.13201054 -128.35273 0 966800 -128.35273 -128.35273 -0.10219053 0.1819624 -0.20488756 -0.28364642 -128.35273 0 966900 -128.35273 -128.35273 0.01955536 0.045679775 0.028066772 -0.015080465 -128.35273 0 967000 -128.35273 -128.35273 0.003755036 0.0065188786 -0.015496918 0.020243147 -128.35273 0 967100 -128.35273 -128.35273 0.00039173916 0.00032439125 0.00069421628 0.00015660995 -128.35273 0 967200 -128.35273 -128.35273 -1.7917099e-06 -1.5850772e-06 -1.5508242e-06 -2.2392282e-06 -128.35273 0 967300 -128.35273 -128.35273 1.2653998e-08 1.2415001e-08 1.0132912e-08 1.5414082e-08 -128.35273 0 967302 -128.35273 -128.35273 -3.1992561e-09 -5.7041345e-09 2.6649328e-08 -3.0542962e-08 -128.35273 0 Loop time of 1.8964 on 1 procs for 840 steps with 116 atoms 68.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.351955025 -128.352730391 -128.352730391 Force two-norm initial, final = 0.40031 1.18734e-10 Force max component initial, final = 0.390908 8.58093e-11 Final line search alpha, max atom move = 1 8.58093e-11 Iterations, force evaluations = 840 1680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4087 | 1.4087 | 1.4087 | 0.0 | 74.28 Neigh | 0.2001 | 0.2001 | 0.2001 | 0.0 | 10.55 Comm | 0.089978 | 0.089978 | 0.089978 | 0.0 | 4.74 Output | 0.00022912 | 0.00022912 | 0.00022912 | 0.0 | 0.01 Modify | 0.0010087 | 0.0010087 | 0.0010087 | 0.0 | 0.05 Other | | 0.1964 | | | 10.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48263 ave 48263 max 48263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48263 Ave neighs/atom = 416.06 Neighbor list builds = 90 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 967302 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 967302 -128.34025 -128.34025 23.818124 -8.6676592 0.33072355 79.791307 -128.34025 0 967400 -128.3405 -128.3405 0.83783572 1.5682524 0.18051483 0.76473995 -128.3405 0 967500 -128.3405 -128.3405 -0.1673762 -0.42982402 -0.075267638 0.0029630457 -128.3405 0 967600 -128.3405 -128.3405 -0.42387421 -0.5194854 -0.30413462 -0.44800262 -128.3405 0 967700 -128.3405 -128.3405 -0.33642359 -0.13711726 -0.014062809 -0.85809071 -128.3405 0 967749 -128.3405 -128.3405 -0.00059202109 0.011152018 0.010804371 -0.023732452 -128.3405 0 Loop time of 0.844665 on 1 procs for 447 steps with 116 atoms 83.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.340245729 -128.340502886 -128.340502886 Force two-norm initial, final = 0.229798 9.45764e-05 Force max component initial, final = 0.224207 6.66864e-05 Final line search alpha, max atom move = 1 6.66864e-05 Iterations, force evaluations = 447 894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63048 | 0.63048 | 0.63048 | 0.0 | 74.64 Neigh | 0.079787 | 0.079787 | 0.079787 | 0.0 | 9.45 Comm | 0.039975 | 0.039975 | 0.039975 | 0.0 | 4.73 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.01 Modify | 0.00057483 | 0.00057483 | 0.00057483 | 0.0 | 0.07 Other | | 0.09377 | | | 11.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48263 ave 48263 max 48263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48263 Ave neighs/atom = 416.06 Neighbor list builds = 50 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 967749 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 967749 -128.33701 -128.33701 8.4667229 1.2067556 0.35984385 23.833569 -128.33701 0 967800 -128.33703 -128.33703 0.11246298 0.058290918 0.16003823 0.1190598 -128.33703 0 967900 -128.33703 -128.33703 0.0085276312 0.019672897 -0.022646801 0.028556797 -128.33703 0 968000 -128.33703 -128.33703 -0.064927117 -0.11490295 -0.020800695 -0.059077707 -128.33703 0 968100 -128.33703 -128.33703 0.0089729281 0.0065311386 0.011371908 0.0090157379 -128.33703 0 968200 -128.33703 -128.33703 0.00011121319 0.00010235039 0.00011433968 0.00011694949 -128.33703 0 968300 -128.33703 -128.33703 2.7934481e-07 6.0222975e-06 -5.7713713e-06 5.8710824e-07 -128.33703 0 968400 -128.33703 -128.33703 6.6136131e-09 5.0099761e-09 2.7120666e-08 -1.2289802e-08 -128.33703 0 968475 -128.33703 -128.33703 -6.3966885e-10 1.5848154e-09 -1.1284898e-09 -2.3753321e-09 -128.33703 0 Loop time of 1.58131 on 1 procs for 726 steps with 116 atoms 64.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.337010047 -128.337031711 -128.337031711 Force two-norm initial, final = 0.0682223 8.80546e-12 Force max component initial, final = 0.0669768 6.67516e-12 Final line search alpha, max atom move = 1 6.67516e-12 Iterations, force evaluations = 726 1452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3622 | 1.3622 | 1.3622 | 0.0 | 86.15 Neigh | 0.015756 | 0.015756 | 0.015756 | 0.0 | 1.00 Comm | 0.037453 | 0.037453 | 0.037453 | 0.0 | 2.37 Output | 0.00020838 | 0.00020838 | 0.00020838 | 0.0 | 0.01 Modify | 0.00085616 | 0.00085616 | 0.00085616 | 0.0 | 0.05 Other | | 0.1648 | | | 10.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48263 ave 48263 max 48263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48263 Ave neighs/atom = 416.06 Neighbor list builds = 16 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 968475 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 968475 -128.34223 -128.34223 -12.692328 1.3994562 -3.6844236 -35.792017 -128.34223 0 968500 -128.34228 -128.34228 -3.1152666 -2.4677548 -4.3260856 -2.5519594 -128.34228 0 968600 -128.34228 -128.34228 -0.011131195 0.065182583 -0.044170264 -0.054405903 -128.34228 0 968700 -128.34228 -128.34228 -0.084197891 -0.18635401 -0.094337881 0.028098219 -128.34228 0 968800 -128.34228 -128.34228 -0.021073358 -0.027638603 -0.066870222 0.031288751 -128.34228 0 968900 -128.34228 -128.34228 -6.7824785e-05 -0.00016689933 9.4392259e-05 -0.00013096729 -128.34228 0 969000 -128.34228 -128.34228 -1.3267653e-06 -8.0941219e-06 4.6553182e-06 -5.4149229e-07 -128.34228 0 969100 -128.34228 -128.34228 -1.2749923e-07 -7.9606485e-07 4.1579438e-07 -2.2272366e-09 -128.34228 0 969136 -128.34228 -128.34228 2.7168956e-09 9.0645928e-09 1.1482032e-09 -2.0621091e-09 -128.34228 0 Loop time of 1.0279 on 1 procs for 661 steps with 116 atoms 90.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.342234609 -128.342284836 -128.342284836 Force two-norm initial, final = 0.102914 1.25526e-10 Force max component initial, final = 0.100586 2.6509e-11 Final line search alpha, max atom move = 1 2.6509e-11 Iterations, force evaluations = 661 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84919 | 0.84919 | 0.84919 | 0.0 | 82.61 Neigh | 0.033357 | 0.033357 | 0.033357 | 0.0 | 3.25 Comm | 0.047524 | 0.047524 | 0.047524 | 0.0 | 4.62 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.02 Modify | 0.00078583 | 0.00078583 | 0.00078583 | 0.0 | 0.08 Other | | 0.09685 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48247 ave 48247 max 48247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48247 Ave neighs/atom = 415.922 Neighbor list builds = 36 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 969136 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 969136 -128.35599 -128.35599 -27.174099 8.7092569 -1.5228437 -88.708709 -128.35599 0 969200 -128.35631 -128.35631 0.18430021 -1.2484244 1.6812683 0.12005676 -128.35631 0 969300 -128.35632 -128.35632 0.071954054 -0.067944437 0.30136581 -0.017559206 -128.35632 0 969400 -128.35632 -128.35632 0.10038143 0.21117541 0.23446088 -0.14449199 -128.35632 0 969500 -128.35632 -128.35632 -0.086442753 -0.31982083 0.2016732 -0.14118062 -128.35632 0 969600 -128.35632 -128.35632 -0.0033691681 -0.010560165 0.0070342592 -0.0065815983 -128.35632 0 969700 -128.35632 -128.35632 -0.0069953421 -0.00792629 -0.0094789456 -0.0035807908 -128.35632 0 969800 -128.35632 -128.35632 -0.00094878454 0.0024450402 -0.00050568959 -0.0047857042 -128.35632 0 969900 -128.35632 -128.35632 7.4556598e-05 9.9315648e-05 0.00032178081 -0.00019742666 -128.35632 0 970000 -128.35632 -128.35632 -6.9358527e-06 1.9720699e-05 1.6234388e-05 -5.6762645e-05 -128.35632 0 970100 -128.35632 -128.35632 3.3266002e-08 -5.7700638e-08 -2.1144989e-07 3.6894854e-07 -128.35632 0 970123 -128.35632 -128.35632 7.9799502e-10 -7.0832111e-08 8.9058837e-08 -1.5832742e-08 -128.35632 0 Loop time of 1.69479 on 1 procs for 987 steps with 116 atoms 83.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.355987794 -128.356320798 -128.356320798 Force two-norm initial, final = 0.255198 3.35409e-10 Force max component initial, final = 0.249284 2.50243e-10 Final line search alpha, max atom move = 1 2.50243e-10 Iterations, force evaluations = 987 1974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4108 | 1.4108 | 1.4108 | 0.0 | 83.24 Neigh | 0.05192 | 0.05192 | 0.05192 | 0.0 | 3.06 Comm | 0.052856 | 0.052856 | 0.052856 | 0.0 | 3.12 Output | 0.0002594 | 0.0002594 | 0.0002594 | 0.0 | 0.02 Modify | 0.0011225 | 0.0011225 | 0.0011225 | 0.0 | 0.07 Other | | 0.1778 | | | 10.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48231 ave 48231 max 48231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48231 Ave neighs/atom = 415.784 Neighbor list builds = 56 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 970123 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 970123 -128.37862 -128.37862 -44.557903 10.923256 -1.4434951 -143.15347 -128.37862 0 970200 -128.37948 -128.37948 -0.83261427 -1.2290991 -0.18289236 -1.0858514 -128.37948 0 970300 -128.3795 -128.3795 0.16607423 0.100829 0.075328937 0.32206476 -128.3795 0 970400 -128.3795 -128.3795 -0.21530837 -0.22551908 -0.38261989 -0.037786139 -128.3795 0 970500 -128.3795 -128.3795 0.33342971 0.10858431 0.47646891 0.41523593 -128.3795 0 970600 -128.3795 -128.3795 0.0064469968 -0.059729016 0.09067567 -0.011605664 -128.3795 0 970700 -128.3795 -128.3795 0.0054361792 0.033966019 -0.07200194 0.054344459 -128.3795 0 970800 -128.3795 -128.3795 0.038286896 0.012394475 0.1136788 -0.011212584 -128.3795 0 970900 -128.3795 -128.3795 -0.001527401 -0.0064676846 -0.00096749099 0.0028529728 -128.3795 0 971000 -128.3795 -128.3795 7.2965697e-06 6.1445757e-06 7.7072237e-06 8.0379096e-06 -128.3795 0 971100 -128.3795 -128.3795 -1.7621448e-06 -2.4068268e-06 -8.61977e-07 -2.0176305e-06 -128.3795 0 971200 -128.3795 -128.3795 -7.550657e-09 -4.6839773e-08 3.1743313e-08 -7.555511e-09 -128.3795 0 971236 -128.3795 -128.3795 5.5837447e-10 2.3687274e-10 6.9827406e-10 7.399766e-10 -128.3795 0 Loop time of 2.37633 on 1 procs for 1113 steps with 116 atoms 67.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.37861967 -128.3795002 -128.3795002 Force two-norm initial, final = 0.410993 1.00558e-11 Force max component initial, final = 0.402236 3.05493e-12 Final line search alpha, max atom move = 1 3.05493e-12 Iterations, force evaluations = 1113 2226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8734 | 1.8734 | 1.8734 | 0.0 | 78.84 Neigh | 0.22741 | 0.22741 | 0.22741 | 0.0 | 9.57 Comm | 0.06198 | 0.06198 | 0.06198 | 0.0 | 2.61 Output | 0.00028443 | 0.00028443 | 0.00028443 | 0.0 | 0.01 Modify | 0.0012219 | 0.0012219 | 0.0012219 | 0.0 | 0.05 Other | | 0.212 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48191 ave 48191 max 48191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48191 Ave neighs/atom = 415.44 Neighbor list builds = 116 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 971236 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 971236 -128.41037 -128.41037 -61.107524 15.483639 -0.37840465 -198.42781 -128.41037 0 971300 -128.412 -128.412 -10.626096 0.44248831 -21.622571 -10.698206 -128.412 0 971400 -128.41207 -128.41207 0.07499401 0.17670582 -0.19815575 0.24643195 -128.41207 0 971500 -128.41207 -128.41207 0.030548047 0.038644496 0.16779187 -0.11479222 -128.41207 0 971600 -128.41207 -128.41207 -0.00083169481 -0.0037568481 0.0016139332 -0.0003521695 -128.41207 0 971700 -128.41207 -128.41207 0.026722641 0.043023964 0.032849051 0.0042949086 -128.41207 0 971800 -128.41207 -128.41207 0.0020641783 0.0021164236 0.0026553976 0.0014207139 -128.41207 0 971900 -128.41207 -128.41207 0.00023698759 0.00027545273 0.00030984707 0.00012566297 -128.41207 0 972000 -128.41207 -128.41207 1.5550309e-09 -2.3463085e-07 -5.5171203e-07 7.9100798e-07 -128.41207 0 972100 -128.41207 -128.41207 -5.4906851e-08 -5.1166718e-08 -3.2742469e-08 -8.0811367e-08 -128.41207 0 972182 -128.41207 -128.41207 1.1748205e-08 3.918424e-09 2.2457488e-08 8.8687026e-09 -128.41207 0 Loop time of 1.53106 on 1 procs for 946 steps with 116 atoms 89.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.410371557 -128.412073636 -128.412073636 Force two-norm initial, final = 0.569507 6.93139e-11 Force max component initial, final = 0.557445 6.30756e-11 Final line search alpha, max atom move = 1 6.30756e-11 Iterations, force evaluations = 946 1892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.205 | 1.205 | 1.205 | 0.0 | 78.71 Neigh | 0.10314 | 0.10314 | 0.10314 | 0.0 | 6.74 Comm | 0.053665 | 0.053665 | 0.053665 | 0.0 | 3.51 Output | 0.0002501 | 0.0002501 | 0.0002501 | 0.0 | 0.02 Modify | 0.0011189 | 0.0011189 | 0.0011189 | 0.0 | 0.07 Other | | 0.1678 | | | 10.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48167 ave 48167 max 48167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48167 Ave neighs/atom = 415.233 Neighbor list builds = 103 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 972182 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 972182 -128.45171 -128.45171 -78.139923 17.789108 -0.48075534 -251.72812 -128.45171 0 972200 -128.45402 -128.45402 -4.4821461 -5.5422568 -6.0556515 -1.8485299 -128.45402 0 972300 -128.45449 -128.45449 -1.3704494 2.329435 -3.2575801 -3.1832031 -128.45449 0 972400 -128.45451 -128.45451 -0.026764861 -0.0266385 -0.040320505 -0.013335578 -128.45451 0 972500 -128.45451 -128.45451 -0.14670928 -0.08651121 -0.28967891 -0.063937713 -128.45451 0 972600 -128.45451 -128.45451 0.036620945 0.0066285933 0.094838277 0.0083959637 -128.45451 0 972700 -128.45451 -128.45451 0.069456422 0.08041607 0.024325979 0.10362722 -128.45451 0 972800 -128.45451 -128.45451 0.013846048 0.086960463 0.0069156383 -0.052337957 -128.45451 0 972900 -128.45451 -128.45451 -0.0014749629 -0.0014316422 -0.002005562 -0.00098768457 -128.45451 0 973000 -128.45451 -128.45451 -0.00015429485 8.0235478e-05 -0.00094324035 0.00040012031 -128.45451 0 973100 -128.45451 -128.45451 -1.8661119e-07 -1.2779711e-07 3.2241824e-07 -7.5445469e-07 -128.45451 0 973129 -128.45451 -128.45451 5.8499554e-06 5.707458e-07 1.6419446e-05 5.5967412e-07 -128.45451 0 Loop time of 2.14554 on 1 procs for 947 steps with 116 atoms 69.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.451707119 -128.454505763 -128.454505763 Force two-norm initial, final = 0.722086 4.62832e-08 Force max component initial, final = 0.707003 4.61022e-08 Final line search alpha, max atom move = 1 4.61022e-08 Iterations, force evaluations = 947 1894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6472 | 1.6472 | 1.6472 | 0.0 | 76.77 Neigh | 0.22007 | 0.22007 | 0.22007 | 0.0 | 10.26 Comm | 0.084837 | 0.084837 | 0.084837 | 0.0 | 3.95 Output | 0.00026131 | 0.00026131 | 0.00026131 | 0.0 | 0.01 Modify | 0.0012162 | 0.0012162 | 0.0012162 | 0.0 | 0.06 Other | | 0.192 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48167 ave 48167 max 48167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48167 Ave neighs/atom = 415.233 Neighbor list builds = 141 Dangerous builds = 95 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 973129 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 973129 -128.50323 -128.50323 -94.258281 20.389347 0.23751615 -303.40171 -128.50323 0 973200 -128.50725 -128.50725 -10.132273 5.4037167 -27.866025 -7.9345104 -128.50725 0 973300 -128.5074 -128.5074 -0.51498513 1.3498402 3.8905095 -6.7853051 -128.5074 0 973400 -128.5074 -128.5074 0.071024724 -0.057814541 0.1218643 0.14902441 -128.5074 0 973500 -128.5074 -128.5074 0.0073791255 0.013669571 -0.0051119696 0.013579775 -128.5074 0 973600 -128.5074 -128.5074 0.0013067055 -0.0016278627 -0.0010246522 0.0065726313 -128.5074 0 973700 -128.5074 -128.5074 0.00022424454 -0.0017327285 -0.002136306 0.0045417682 -128.5074 0 973777 -128.5074 -128.5074 -0.001557711 -0.0078631967 -0.0035221886 0.0067122524 -128.5074 0 Loop time of 1.31267 on 1 procs for 648 steps with 116 atoms 85.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.503226693 -128.507398884 -128.507398884 Force two-norm initial, final = 0.870163 3.11496e-05 Force max component initial, final = 0.851857 2.20678e-05 Final line search alpha, max atom move = 1 2.20678e-05 Iterations, force evaluations = 648 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92796 | 0.92796 | 0.92796 | 0.0 | 70.69 Neigh | 0.2028 | 0.2028 | 0.2028 | 0.0 | 15.45 Comm | 0.052597 | 0.052597 | 0.052597 | 0.0 | 4.01 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.01 Modify | 0.00081182 | 0.00081182 | 0.00081182 | 0.0 | 0.06 Other | | 0.1283 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48223 ave 48223 max 48223 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48223 Ave neighs/atom = 415.716 Neighbor list builds = 148 Dangerous builds = 106 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 973777 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 973777 -128.56554 -128.56554 -112.74307 18.161689 -0.92951839 -355.46139 -128.56554 0 973800 -128.57064 -128.57064 2.3891202 -26.602087 31.558155 2.2112926 -128.57064 0 973900 -128.57132 -128.57132 -6.8082567 0.023942538 -12.613626 -7.8350864 -128.57132 0 974000 -128.57138 -128.57138 2.2749444 0.27097122 2.4324959 4.1213661 -128.57138 0 974100 -128.57138 -128.57138 -0.1076396 -0.085618304 0.55327585 -0.79057634 -128.57138 0 974200 -128.57138 -128.57138 -0.024962117 -0.078235283 0.019049972 -0.01570104 -128.57138 0 974300 -128.57138 -128.57138 0.0388166 0.023598775 0.077379669 0.015471357 -128.57138 0 974400 -128.57138 -128.57138 0.02507493 -0.012331711 0.017988586 0.069567914 -128.57138 0 974500 -128.57138 -128.57138 -0.056745261 0.0022370941 -0.13352874 -0.038944133 -128.57138 0 974600 -128.57138 -128.57138 -0.00030397948 -0.0016462041 0.0010412334 -0.00030696778 -128.57138 0 974700 -128.57138 -128.57138 -0.00020984198 -0.00028741592 -0.00012695166 -0.00021515838 -128.57138 0 974800 -128.57138 -128.57138 -1.1465082e-06 -1.3653609e-06 -9.7556042e-07 -1.0986031e-06 -128.57138 0 974804 -128.57138 -128.57138 -4.2068842e-08 1.0294208e-08 -6.7043648e-08 -6.9457087e-08 -128.57138 0 Loop time of 3.43108 on 1 procs for 1027 steps with 116 atoms 53.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.5655355 -128.57138228 -128.57138228 Force two-norm initial, final = 1.01846 1.27652e-09 Force max component initial, final = 0.997632 3.0567e-10 Final line search alpha, max atom move = 1 3.0567e-10 Iterations, force evaluations = 1027 2054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6448 | 2.6448 | 2.6448 | 0.0 | 77.08 Neigh | 0.25629 | 0.25629 | 0.25629 | 0.0 | 7.47 Comm | 0.18013 | 0.18013 | 0.18013 | 0.0 | 5.25 Output | 0.00036025 | 0.00036025 | 0.00036025 | 0.0 | 0.01 Modify | 0.001379 | 0.001379 | 0.001379 | 0.0 | 0.04 Other | | 0.3481 | | | 10.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48271 ave 48271 max 48271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48271 Ave neighs/atom = 416.129 Neighbor list builds = 170 Dangerous builds = 124 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 974804 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 974804 -128.63912 -128.63912 -130.32661 13.510616 0.6338021 -405.12426 -128.63912 0 974900 -128.64682 -128.64682 8.0274831 -2.6263586 30.419504 -3.7106965 -128.64682 0 975000 -128.64689 -128.64689 -0.18865987 -0.26084332 -0.20514912 -0.09998717 -128.64689 0 975100 -128.64689 -128.64689 0.11628783 -0.39096604 0.57749403 0.16233552 -128.64689 0 975200 -128.64689 -128.64689 0.0057006665 -0.022487506 -0.011653798 0.051243303 -128.64689 0 975300 -128.64689 -128.64689 -0.00028214288 0.017726742 -0.017083479 -0.0014896922 -128.64689 0 975400 -128.64689 -128.64689 -0.0046588539 -0.0037025765 -0.0050878269 -0.0051861583 -128.64689 0 975500 -128.64689 -128.64689 0.00026602918 0.00016863901 0.00039518658 0.00023426197 -128.64689 0 975600 -128.64689 -128.64689 -4.5248047e-05 -6.6494737e-05 -4.2672421e-05 -2.6576983e-05 -128.64689 0 975700 -128.64689 -128.64689 -8.252255e-08 -4.9103311e-08 -9.8127316e-08 -1.0033702e-07 -128.64689 0 975791 -128.64689 -128.64689 3.2601907e-10 -1.2845388e-09 1.4488758e-09 8.1372015e-10 -128.64689 0 Loop time of 2.39798 on 1 procs for 987 steps with 116 atoms 62.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.639118872 -128.646887461 -128.646887461 Force two-norm initial, final = 1.15984 6.0533e-12 Force max component initial, final = 1.13649 4.06263e-12 Final line search alpha, max atom move = 1 4.06263e-12 Iterations, force evaluations = 987 1974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9282 | 1.9282 | 1.9282 | 0.0 | 80.41 Neigh | 0.10927 | 0.10927 | 0.10927 | 0.0 | 4.56 Comm | 0.10936 | 0.10936 | 0.10936 | 0.0 | 4.56 Output | 0.00021958 | 0.00021958 | 0.00021958 | 0.0 | 0.01 Modify | 0.0011587 | 0.0011587 | 0.0011587 | 0.0 | 0.05 Other | | 0.2498 | | | 10.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48343 ave 48343 max 48343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48343 Ave neighs/atom = 416.75 Neighbor list builds = 116 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 975791 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 975791 -128.7242 -128.7242 -148.34966 5.9752583 2.9249102 -453.94915 -128.7242 0 975800 -128.73088 -128.73088 0.080059186 81.232975 84.733843 -165.72664 -128.73088 0 975900 -128.73394 -128.73394 16.116823 26.733493 11.928605 9.6883718 -128.73394 0 976000 -128.73408 -128.73408 -0.36851208 0.48857955 0.12418927 -1.7183051 -128.73408 0 976100 -128.73408 -128.73408 -0.077243008 -0.72327495 1.2581526 -0.76660668 -128.73408 0 976200 -128.73408 -128.73408 -0.10324058 0.089701042 -0.1681853 -0.23123749 -128.73408 0 976300 -128.73408 -128.73408 0.038058542 0.15101281 0.039993417 -0.076830606 -128.73408 0 976400 -128.73408 -128.73408 0.032330706 0.1235885 -0.007711984 -0.018884402 -128.73408 0 976500 -128.73408 -128.73408 0.12098198 0.15709821 0.066819066 0.13902865 -128.73408 0 976600 -128.73408 -128.73408 -0.00013152793 0.0056376498 -0.0043742437 -0.0016579899 -128.73408 0 976700 -128.73408 -128.73408 6.3616489e-05 -0.00026856022 0.00031458687 0.00014482282 -128.73408 0 976800 -128.73408 -128.73408 -7.8192778e-09 1.7129775e-06 -1.198927e-06 -5.3750833e-07 -128.73408 0 976900 -128.73408 -128.73408 3.0057633e-09 4.3668223e-09 5.8771214e-09 -1.2266539e-09 -128.73408 0 977000 -128.73408 -128.73408 -6.3679623e-09 -4.581224e-09 -8.5464258e-09 -5.9762372e-09 -128.73408 0 977085 -128.73408 -128.73408 4.9806456e-10 6.7343601e-10 3.1821546e-10 5.025422e-10 -128.73408 0 Loop time of 2.31487 on 1 procs for 1294 steps with 116 atoms 83.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.724203745 -128.734079446 -128.734079446 Force two-norm initial, final = 1.29866 3.35583e-12 Force max component initial, final = 1.27279 1.88692e-12 Final line search alpha, max atom move = 1 1.88692e-12 Iterations, force evaluations = 1294 2588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.777 | 1.777 | 1.777 | 0.0 | 76.77 Neigh | 0.18402 | 0.18402 | 0.18402 | 0.0 | 7.95 Comm | 0.098898 | 0.098898 | 0.098898 | 0.0 | 4.27 Output | 0.00031352 | 0.00031352 | 0.00031352 | 0.0 | 0.01 Modify | 0.0013688 | 0.0013688 | 0.0013688 | 0.0 | 0.06 Other | | 0.2532 | | | 10.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48319 ave 48319 max 48319 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48319 Ave neighs/atom = 416.543 Neighbor list builds = 186 Dangerous builds = 132 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 977085 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 977085 -128.82034 -128.82034 -163.08948 -6.4157933 5.5712113 -488.42385 -128.82034 0 977100 -128.83016 -128.83016 42.127111 -35.923976 221.2871 -58.981786 -128.83016 0 977200 -128.83215 -128.83215 -0.48818844 -0.19123918 0.31184319 -1.5851693 -128.83215 0 977300 -128.83217 -128.83217 -0.63724381 -0.35416491 -0.68981554 -0.86775099 -128.83217 0 977400 -128.83218 -128.83218 0.41197617 0.83755902 -0.26501655 0.66338605 -128.83218 0 977500 -128.83218 -128.83218 0.0016032795 -0.015415452 -0.01220664 0.032431931 -128.83218 0 977554 -128.83218 -128.83218 0.0034004498 0.0105637 0.0022661815 -0.0026285323 -128.83218 0 Loop time of 0.982324 on 1 procs for 469 steps with 116 atoms 85.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.820339312 -128.832176218 -128.832176218 Force two-norm initial, final = 1.39772 4.46975e-05 Force max component initial, final = 1.36865 2.95799e-05 Final line search alpha, max atom move = 1 2.95799e-05 Iterations, force evaluations = 469 938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68999 | 0.68999 | 0.68999 | 0.0 | 70.24 Neigh | 0.16183 | 0.16183 | 0.16183 | 0.0 | 16.47 Comm | 0.036457 | 0.036457 | 0.036457 | 0.0 | 3.71 Output | 0.00012851 | 0.00012851 | 0.00012851 | 0.0 | 0.01 Modify | 0.00060797 | 0.00060797 | 0.00060797 | 0.0 | 0.06 Other | | 0.09331 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48323 ave 48323 max 48323 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48323 Ave neighs/atom = 416.578 Neighbor list builds = 162 Dangerous builds = 113 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 977554 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 977554 -128.92551 -128.92551 -172.37134 -20.037162 13.580664 -510.65753 -128.92551 0 977600 -128.93797 -128.93797 -52.512745 0.57754258 -115.78847 -42.32731 -128.93797 0 977700 -128.93874 -128.93874 -4.3216785 -1.3869301 -4.2771628 -7.3009424 -128.93874 0 977800 -128.93879 -128.93879 0.1061472 0.50505532 -0.42592983 0.23931612 -128.93879 0 977900 -128.93879 -128.93879 -0.15677586 -0.00021564325 -0.72519068 0.25507873 -128.93879 0 978000 -128.93879 -128.93879 -0.054775644 0.064078641 -0.099077674 -0.1293279 -128.93879 0 978100 -128.93879 -128.93879 -0.0057643853 0.023479277 -0.023285886 -0.017486547 -128.93879 0 978200 -128.93879 -128.93879 0.0065369856 0.0098432709 0.0005441454 0.0092235404 -128.93879 0 978300 -128.93879 -128.93879 -0.016641223 -0.0059690616 -0.027997588 -0.015957019 -128.93879 0 978400 -128.93879 -128.93879 -7.3551873e-05 -0.00031466014 -0.00022931497 0.00032331949 -128.93879 0 978500 -128.93879 -128.93879 -3.096634e-07 -8.0929899e-07 4.1547626e-06 -4.2744538e-06 -128.93879 0 978547 -128.93879 -128.93879 -4.2236448e-06 -5.2252101e-06 -3.6099052e-06 -3.8358191e-06 -128.93879 0 Loop time of 2.19743 on 1 procs for 993 steps with 116 atoms 71.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.925505744 -128.938791513 -128.938791513 Force two-norm initial, final = 1.46291 2.16036e-08 Force max component initial, final = 1.43006 1.46218e-08 Final line search alpha, max atom move = 1 1.46218e-08 Iterations, force evaluations = 993 1986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6614 | 1.6614 | 1.6614 | 0.0 | 75.61 Neigh | 0.24828 | 0.24828 | 0.24828 | 0.0 | 11.30 Comm | 0.10888 | 0.10888 | 0.10888 | 0.0 | 4.96 Output | 0.00024939 | 0.00024939 | 0.00024939 | 0.0 | 0.01 Modify | 0.0010951 | 0.0010951 | 0.0010951 | 0.0 | 0.05 Other | | 0.1775 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48387 ave 48387 max 48387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48387 Ave neighs/atom = 417.129 Neighbor list builds = 244 Dangerous builds = 185 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 978547 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 978547 -129.0353 -129.0353 -175.84464 -41.030245 24.324694 -510.82836 -129.0353 0 978600 -129.0481 -129.0481 12.923394 18.623638 33.933699 -13.787154 -129.0481 0 978700 -129.04893 -129.04893 -0.2970023 0.60545636 -4.6673106 3.1708474 -129.04893 0 978800 -129.04894 -129.04894 -1.4155394 -3.0659095 -0.58445624 -0.59625257 -129.04894 0 978900 -129.04894 -129.04894 -0.015824395 0.032530487 -0.0013678611 -0.078635812 -129.04894 0 979000 -129.04894 -129.04894 0.00030960927 0.0042840751 -0.0044149143 0.001059667 -129.04894 0 979100 -129.04894 -129.04894 5.2541332e-06 6.4436003e-05 -2.0585839e-05 -2.8087765e-05 -129.04894 0 979200 -129.04894 -129.04894 1.8971212e-06 2.5904268e-06 1.0289356e-06 2.0720013e-06 -129.04894 0 979212 -129.04894 -129.04894 6.6739258e-08 -1.2554858e-06 1.0383656e-06 4.17338e-07 -129.04894 0 Loop time of 1.43394 on 1 procs for 665 steps with 116 atoms 73.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.035302263 -129.048943555 -129.048943555 Force two-norm initial, final = 1.46811 4.74818e-09 Force max component initial, final = 1.42963 3.51103e-09 Final line search alpha, max atom move = 1 3.51103e-09 Iterations, force evaluations = 665 1330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89911 | 0.89911 | 0.89911 | 0.0 | 62.70 Neigh | 0.35824 | 0.35824 | 0.35824 | 0.0 | 24.98 Comm | 0.068341 | 0.068341 | 0.068341 | 0.0 | 4.77 Output | 0.00018454 | 0.00018454 | 0.00018454 | 0.0 | 0.01 Modify | 0.0007515 | 0.0007515 | 0.0007515 | 0.0 | 0.05 Other | | 0.1073 | | | 7.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48433 ave 48433 max 48433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48433 Ave neighs/atom = 417.526 Neighbor list builds = 153 Dangerous builds = 106 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 979212 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 979212 -129.14215 -129.14215 -167.65236 -66.525314 40.580481 -477.01223 -129.14215 0 979300 -129.15371 -129.15371 14.904666 25.679474 39.220007 -20.185483 -129.15371 0 979400 -129.15414 -129.15414 0.71106736 1.1729295 0.20477574 0.75549683 -129.15414 0 979500 -129.15418 -129.15418 -0.07803017 -0.37432143 0.66958354 -0.52935262 -129.15418 0 979600 -129.15419 -129.15419 0.13472594 0.14392752 0.6742013 -0.41395098 -129.15419 0 979700 -129.15419 -129.15419 -0.24807354 -0.41265686 -0.060657581 -0.27090617 -129.15419 0 979800 -129.15419 -129.15419 -0.32241394 -0.23672285 -0.53541554 -0.19510343 -129.15419 0 979900 -129.15419 -129.15419 -0.064260114 -0.09787273 -0.079337259 -0.015570353 -129.15419 0 980000 -129.15419 -129.15419 0.021598491 0.067449602 -0.053662729 0.051008599 -129.15419 0 980100 -129.15419 -129.15419 0.015050791 0.0063907315 0.021305098 0.017456542 -129.15419 0 Loop time of 1.69808 on 1 procs for 888 steps with 116 atoms 85.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.142149219 -129.154187619 -129.154187619 Force two-norm initial, final = 1.38279 8.17249e-05 Force max component initial, final = 1.33415 5.95514e-05 Final line search alpha, max atom move = 1 5.95514e-05 Iterations, force evaluations = 888 1776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2249 | 1.2249 | 1.2249 | 0.0 | 72.13 Neigh | 0.22405 | 0.22405 | 0.22405 | 0.0 | 13.19 Comm | 0.091314 | 0.091314 | 0.091314 | 0.0 | 5.38 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.01 Modify | 0.0010736 | 0.0010736 | 0.0010736 | 0.0 | 0.06 Other | | 0.1566 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48473 ave 48473 max 48473 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48473 Ave neighs/atom = 417.871 Neighbor list builds = 234 Dangerous builds = 171 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 980100 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 980100 -129.23434 -129.23434 -145.19416 -94.918074 61.806954 -402.47135 -129.23434 0 980200 -129.24273 -129.24273 -20.618748 -4.2910535 -24.929916 -32.635273 -129.24273 0 980300 -129.24277 -129.24277 -0.56271739 1.2389477 -0.9771574 -1.9499425 -129.24277 0 980400 -129.24278 -129.24278 1.6829492 0.01919285 1.9549537 3.074701 -129.24278 0 980500 -129.24278 -129.24278 -0.41274056 -0.33630901 -0.55925161 -0.34266106 -129.24278 0 980600 -129.24278 -129.24278 0.50727904 0.97000613 0.26642415 0.28540685 -129.24278 0 980700 -129.24278 -129.24278 0.3529225 0.35721228 0.54655381 0.15500141 -129.24278 0 980800 -129.24278 -129.24278 -0.012187148 -0.041148809 -0.037590741 0.042178106 -129.24278 0 980900 -129.24278 -129.24278 0.1122706 0.10532015 0.10381903 0.12767261 -129.24278 0 981000 -129.24278 -129.24278 0.0095315611 -0.033603454 0.011400216 0.050797921 -129.24278 0 981100 -129.24278 -129.24278 0.0048745264 0.022203404 -0.013935869 0.0063560438 -129.24278 0 981200 -129.24278 -129.24278 -0.0015697788 -0.0081691051 -0.0024250694 0.005884838 -129.24278 0 981249 -129.24278 -129.24278 0.0029579682 0.0020283936 0.0033951988 0.0034503122 -129.24278 0 Loop time of 3.53874 on 1 procs for 1149 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.234337594 -129.242784956 -129.242784956 Force two-norm initial, final = 1.19449 2.1249e-05 Force max component initial, final = 1.12503 9.64583e-06 Final line search alpha, max atom move = 1 9.64583e-06 Iterations, force evaluations = 1149 2298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7089 | 2.7089 | 2.7089 | 0.0 | 76.55 Neigh | 0.39761 | 0.39761 | 0.39761 | 0.0 | 11.24 Comm | 0.11451 | 0.11451 | 0.11451 | 0.0 | 3.24 Output | 0.00026917 | 0.00026917 | 0.00026917 | 0.0 | 0.01 Modify | 0.0014734 | 0.0014734 | 0.0014734 | 0.0 | 0.04 Other | | 0.316 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48561 ave 48561 max 48561 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48561 Ave neighs/atom = 418.629 Neighbor list builds = 216 Dangerous builds = 131 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 981249 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 981249 -129.29888 -129.29888 -103.36191 -125.39147 89.447705 -274.14197 -129.29888 0 981300 -129.30263 -129.30263 -0.91327498 4.3621653 3.2353947 -10.337385 -129.30263 0 981400 -129.30276 -129.30276 -1.1663492 -1.0214631 -0.32125188 -2.1563325 -129.30276 0 981500 -129.30277 -129.30277 0.092811176 0.63319394 -0.52596741 0.17120701 -129.30277 0 981600 -129.30277 -129.30277 -0.074774233 -0.036676432 -0.052368662 -0.13527761 -129.30277 0 981700 -129.30277 -129.30277 -0.061174954 -0.10697583 -0.18752311 0.11097407 -129.30277 0 981800 -129.30277 -129.30277 0.30862437 -0.04807539 0.046246122 0.92770238 -129.30277 0 981900 -129.30277 -129.30277 -0.014277931 0.068862124 -0.10260429 -0.0090916314 -129.30277 0 982000 -129.30277 -129.30277 0.024083637 0.038285476 0.10169628 -0.067730845 -129.30277 0 982100 -129.30277 -129.30277 -0.001513495 -0.0025511358 0.001308319 -0.0032976682 -129.30277 0 982200 -129.30277 -129.30277 -0.006955858 -0.0090796202 -0.0052899226 -0.0064980312 -129.30277 0 982300 -129.30277 -129.30277 -0.00062417799 -0.00062985322 -0.00054530365 -0.00069737708 -129.30277 0 982400 -129.30277 -129.30277 4.6947334e-07 2.306023e-07 1.913971e-07 9.8642062e-07 -129.30277 0 982405 -129.30277 -129.30277 -1.5787711e-09 -9.510023e-09 4.7120314e-08 -4.2346604e-08 -129.30277 0 Loop time of 2.5013 on 1 procs for 1156 steps with 116 atoms 67.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.298876595 -129.302774562 -129.302774562 Force two-norm initial, final = 0.89493 2.09232e-10 Force max component initial, final = 0.76596 1.31586e-10 Final line search alpha, max atom move = 1 1.31586e-10 Iterations, force evaluations = 1156 2312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0319 | 2.0319 | 2.0319 | 0.0 | 81.23 Neigh | 0.17821 | 0.17821 | 0.17821 | 0.0 | 7.12 Comm | 0.065033 | 0.065033 | 0.065033 | 0.0 | 2.60 Output | 0.00032544 | 0.00032544 | 0.00032544 | 0.0 | 0.01 Modify | 0.0013289 | 0.0013289 | 0.0013289 | 0.0 | 0.05 Other | | 0.2246 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48537 ave 48537 max 48537 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48537 Ave neighs/atom = 418.422 Neighbor list builds = 141 Dangerous builds = 90 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 982405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 982405 -129.32669 -129.32669 -41.938493 -129.81553 116.69884 -112.69879 -129.32669 0 982500 -129.32741 -129.32741 1.0405613 2.9108942 3.5733438 -3.362554 -129.32741 0 982600 -129.32742 -129.32742 -0.089900543 -0.0086982948 -0.23949214 -0.021511193 -129.32742 0 982700 -129.32742 -129.32742 0.0079982066 0.012830782 0.17182893 -0.16066509 -129.32742 0 982800 -129.32742 -129.32742 0.0016258581 0.0026431684 -0.00066569293 0.0029000989 -129.32742 0 982900 -129.32742 -129.32742 0.00027816468 -0.0040099888 -0.00386229 0.0087067728 -129.32742 0 983000 -129.32742 -129.32742 7.0944486e-06 -0.00011057946 -7.641985e-05 0.00020828266 -129.32742 0 983100 -129.32742 -129.32742 5.0060342e-06 7.1832598e-06 7.4210597e-06 4.1378325e-07 -129.32742 0 983200 -129.32742 -129.32742 3.0908796e-09 -3.3134895e-09 7.8464723e-09 4.7396559e-09 -129.32742 0 983256 -129.32742 -129.32742 -2.2488003e-12 9.2042722e-10 3.6672074e-11 -9.638457e-10 -129.32742 0 Loop time of 1.87726 on 1 procs for 851 steps with 116 atoms 69.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.326687007 -129.32741677 -129.32741677 Force two-norm initial, final = 0.584758 6.22058e-12 Force max component initial, final = 0.362599 2.69232e-12 Final line search alpha, max atom move = 1 2.69232e-12 Iterations, force evaluations = 851 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.522 | 1.522 | 1.522 | 0.0 | 81.08 Neigh | 0.081486 | 0.081486 | 0.081486 | 0.0 | 4.34 Comm | 0.077601 | 0.077601 | 0.077601 | 0.0 | 4.13 Output | 0.00021005 | 0.00021005 | 0.00021005 | 0.0 | 0.01 Modify | 0.0010581 | 0.0010581 | 0.0010581 | 0.0 | 0.06 Other | | 0.1949 | | | 10.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48537 ave 48537 max 48537 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48537 Ave neighs/atom = 418.422 Neighbor list builds = 88 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 983256 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 983256 -129.31916 -129.31916 14.51287 -129.27214 134.29444 38.51631 -129.31916 0 983300 -129.31933 -129.31933 -1.112374 -1.8703654 -0.51471759 -0.95203896 -129.31933 0 983400 -129.31933 -129.31933 0.0018846514 0.0077575366 0.014332648 -0.016436231 -129.31933 0 983500 -129.31933 -129.31933 0.0043103585 0.0067284188 0.010164218 -0.0039615614 -129.31933 0 983600 -129.31933 -129.31933 0.00045067499 0.00015272084 0.0001007143 0.0010985898 -129.31933 0 983700 -129.31933 -129.31933 -1.7608329e-05 -3.7131836e-05 -1.7256169e-05 1.5630182e-06 -129.31933 0 983800 -129.31933 -129.31933 -3.8355243e-10 -1.1477777e-09 -8.9027327e-09 8.8998531e-09 -129.31933 0 983856 -129.31933 -129.31933 -2.5777805e-08 -1.5967897e-08 -6.2174157e-08 8.0863851e-10 -129.31933 0 Loop time of 1.23831 on 1 procs for 600 steps with 116 atoms 74.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.319159731 -129.319330915 -129.319330915 Force two-norm initial, final = 0.532165 1.79569e-10 Force max component initial, final = 0.375067 1.73605e-10 Final line search alpha, max atom move = 1 1.73605e-10 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0474 | 1.0474 | 1.0474 | 0.0 | 84.58 Neigh | 0.046439 | 0.046439 | 0.046439 | 0.0 | 3.75 Comm | 0.034813 | 0.034813 | 0.034813 | 0.0 | 2.81 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.01 Modify | 0.00072885 | 0.00072885 | 0.00072885 | 0.0 | 0.06 Other | | 0.1088 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48537 ave 48537 max 48537 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48537 Ave neighs/atom = 418.422 Neighbor list builds = 46 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 983856 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 983856 -129.28723 -129.28723 56.989447 -116.93164 138.44627 149.45371 -129.28723 0 983900 -129.28828 -129.28828 -1.3169893 -1.8628314 -1.1713085 -0.91682788 -129.28828 0 984000 -129.28836 -129.28836 -1.5147633 1.7924209 -2.5209871 -3.8157238 -129.28836 0 984100 -129.28836 -129.28836 0.2104049 0.36555689 0.065284186 0.20037364 -129.28836 0 984200 -129.28836 -129.28836 -0.68384285 -1.1427959 -0.33743997 -0.57129264 -129.28836 0 984300 -129.28836 -129.28836 -0.0009332308 0.010927389 -0.0066142604 -0.0071128208 -129.28836 0 984305 -129.28836 -129.28836 0.015527119 0.028869596 0.028771897 -0.011060135 -129.28836 0 Loop time of 1.03283 on 1 procs for 449 steps with 116 atoms 68.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.287232198 -129.288359302 -129.288359302 Force two-norm initial, final = 0.662926 0.000123332 Force max component initial, final = 0.41742 8.06649e-05 Final line search alpha, max atom move = 1 8.06649e-05 Iterations, force evaluations = 449 898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7035 | 0.7035 | 0.7035 | 0.0 | 68.11 Neigh | 0.16664 | 0.16664 | 0.16664 | 0.0 | 16.13 Comm | 0.052305 | 0.052305 | 0.052305 | 0.0 | 5.06 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.01 Modify | 0.00055075 | 0.00055075 | 0.00055075 | 0.0 | 0.05 Other | | 0.1097 | | | 10.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48537 ave 48537 max 48537 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48537 Ave neighs/atom = 418.422 Neighbor list builds = 78 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 984305 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 984305 -129.24414 -129.24414 82.035832 -95.29113 130.72163 210.677 -129.24414 0 984400 -129.24615 -129.24615 1.3422278 -0.40108454 3.2019495 1.2258184 -129.24615 0 984500 -129.24619 -129.24619 -0.41731253 0.054029404 -1.0238076 -0.28215938 -129.24619 0 984600 -129.24619 -129.24619 0.028844946 -0.0042998578 -0.50136164 0.59219634 -129.24619 0 984700 -129.24619 -129.24619 0.040069305 0.0099275101 0.091135839 0.019144566 -129.24619 0 984800 -129.24619 -129.24619 -4.9567185e-06 -0.00062619262 -2.2555219e-05 0.00063387768 -129.24619 0 984810 -129.24619 -129.24619 0.00033376244 0.00030199231 0.0002781494 0.00042114561 -129.24619 0 Loop time of 1.59485 on 1 procs for 505 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.244144435 -129.246188523 -129.246188523 Force two-norm initial, final = 0.75356 2.74696e-06 Force max component initial, final = 0.588502 1.17636e-06 Final line search alpha, max atom move = 1 1.17636e-06 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.185 | 1.185 | 1.185 | 0.0 | 74.30 Neigh | 0.21715 | 0.21715 | 0.21715 | 0.0 | 13.62 Comm | 0.059897 | 0.059897 | 0.059897 | 0.0 | 3.76 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.01 Modify | 0.00062919 | 0.00062919 | 0.00062919 | 0.0 | 0.04 Other | | 0.1321 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48521 ave 48521 max 48521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48521 Ave neighs/atom = 418.284 Neighbor list builds = 102 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 984810 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 984810 -129.20009 -129.20009 88.489666 -77.761716 115.28742 227.9433 -129.20009 0 984900 -129.20229 -129.20229 1.6792194 6.00249 0.10330712 -1.0681388 -129.20229 0 985000 -129.20233 -129.20233 0.60251972 0.17503182 0.64766828 0.98485906 -129.20233 0 985100 -129.20233 -129.20233 -0.0019451816 0.014246241 0.005518704 -0.02560049 -129.20233 0 985200 -129.20233 -129.20233 0.0013730364 0.00040095574 0.010330216 -0.0066120625 -129.20233 0 985300 -129.20233 -129.20233 0.00018500854 0.00051062966 0.00015989924 -0.00011550326 -129.20233 0 985400 -129.20233 -129.20233 1.932127e-05 -1.6236187e-05 2.9444016e-05 4.475598e-05 -129.20233 0 985450 -129.20233 -129.20233 1.6287112e-06 1.9051359e-06 -6.5924693e-06 9.5734669e-06 -129.20233 0 Loop time of 1.0841 on 1 procs for 640 steps with 116 atoms 92.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.200088999 -129.202328037 -129.202328037 Force two-norm initial, final = 0.758716 3.35996e-08 Force max component initial, final = 0.636872 2.67469e-08 Final line search alpha, max atom move = 1 2.67469e-08 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83198 | 0.83198 | 0.83198 | 0.0 | 76.74 Neigh | 0.11432 | 0.11432 | 0.11432 | 0.0 | 10.54 Comm | 0.038901 | 0.038901 | 0.038901 | 0.0 | 3.59 Output | 0.00017333 | 0.00017333 | 0.00017333 | 0.0 | 0.02 Modify | 0.00069308 | 0.00069308 | 0.00069308 | 0.0 | 0.06 Other | | 0.09804 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48457 ave 48457 max 48457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48457 Ave neighs/atom = 417.733 Neighbor list builds = 100 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 985450 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 985450 -129.16113 -129.16113 75.910773 -62.055723 91.055668 198.73237 -129.16113 0 985500 -129.16283 -129.16283 1.3386212 -11.755876 4.3684858 11.403254 -129.16283 0 985600 -129.1629 -129.1629 -0.28462698 -0.56416975 0.4190362 -0.70874739 -129.1629 0 985700 -129.1629 -129.1629 0.11117925 -0.16729724 0.87316482 -0.37232982 -129.1629 0 985800 -129.1629 -129.1629 -0.18171127 0.016476305 -0.079364701 -0.48224542 -129.1629 0 985900 -129.16291 -129.16291 -0.50705791 -0.89641206 -0.29545087 -0.32931081 -129.16291 0 986000 -129.16291 -129.16291 0.082884049 0.17146823 0.039647572 0.037536349 -129.16291 0 986100 -129.16291 -129.16291 0.027944756 -0.018768158 0.056455816 0.04614661 -129.16291 0 986200 -129.16291 -129.16291 3.8354297e-05 -0.00066048968 0.00056080826 0.00021474431 -129.16291 0 986246 -129.16291 -129.16291 2.9716616e-05 -0.00010250892 3.2335513e-05 0.00015932325 -129.16291 0 Loop time of 2.13666 on 1 procs for 796 steps with 116 atoms 67.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.161128002 -129.162905236 -129.162905236 Force two-norm initial, final = 0.646972 7.92867e-07 Force max component initial, final = 0.555388 4.45236e-07 Final line search alpha, max atom move = 1 4.45236e-07 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6064 | 1.6064 | 1.6064 | 0.0 | 75.18 Neigh | 0.24382 | 0.24382 | 0.24382 | 0.0 | 11.41 Comm | 0.08705 | 0.08705 | 0.08705 | 0.0 | 4.07 Output | 0.00025201 | 0.00025201 | 0.00025201 | 0.0 | 0.01 Modify | 0.0011365 | 0.0011365 | 0.0011365 | 0.0 | 0.05 Other | | 0.198 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48481 ave 48481 max 48481 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48481 Ave neighs/atom = 417.94 Neighbor list builds = 110 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 986246 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 986246 -129.13045 -129.13045 60.530752 -44.320008 67.5536 158.35866 -129.13045 0 986300 -129.13151 -129.13151 -8.9542698 -4.6456572 -14.413135 -7.8040168 -129.13151 0 986400 -129.13157 -129.13157 0.047600743 -0.22987228 0.2398307 0.13284381 -129.13157 0 986500 -129.13157 -129.13157 0.037099664 0.010508522 0.067851272 0.032939199 -129.13157 0 986600 -129.13157 -129.13157 -0.0073247367 -0.0065489573 -0.0015798595 -0.013845393 -129.13157 0 986700 -129.13157 -129.13157 0.013639361 -0.015308912 -0.0060546603 0.062281656 -129.13157 0 986745 -129.13157 -129.13157 -0.014656756 -0.017380876 -0.0060649732 -0.020524419 -129.13157 0 Loop time of 1.72917 on 1 procs for 499 steps with 116 atoms 55.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.130447007 -129.131570562 -129.131570562 Force two-norm initial, final = 0.506464 9.11839e-05 Force max component initial, final = 0.44265 5.7369e-05 Final line search alpha, max atom move = 1 5.7369e-05 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2258 | 1.2258 | 1.2258 | 0.0 | 70.89 Neigh | 0.19593 | 0.19593 | 0.19593 | 0.0 | 11.33 Comm | 0.086412 | 0.086412 | 0.086412 | 0.0 | 5.00 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.01 Modify | 0.00073099 | 0.00073099 | 0.00073099 | 0.0 | 0.04 Other | | 0.2202 | | | 12.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48529 ave 48529 max 48529 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48529 Ave neighs/atom = 418.353 Neighbor list builds = 108 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 986745 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 986745 -129.10987 -129.10987 40.794841 -27.127946 42.845532 106.66694 -129.10987 0 986800 -129.11037 -129.11037 1.7835093 3.1121633 0.34614734 1.8922174 -129.11037 0 986900 -129.11039 -129.11039 -0.19568798 -0.18805973 -0.21390375 -0.18510046 -129.11039 0 987000 -129.11039 -129.11039 -0.066113955 -0.1980723 -0.045250804 0.044981236 -129.11039 0 987100 -129.11039 -129.11039 -0.2004878 -0.20140887 -0.12644341 -0.27361113 -129.11039 0 987200 -129.11039 -129.11039 0.00069819927 -0.0011714564 0.007543724 -0.0042776698 -129.11039 0 987300 -129.11039 -129.11039 -8.6894985e-05 -0.00053162877 -2.3379521e-05 0.00029432333 -129.11039 0 987400 -129.11039 -129.11039 -0.00029650813 -0.00014400968 -0.00051749565 -0.00022801908 -129.11039 0 987479 -129.11039 -129.11039 -2.4323346e-05 -2.3392358e-05 -2.5551297e-05 -2.4026384e-05 -129.11039 0 Loop time of 1.99456 on 1 procs for 734 steps with 116 atoms 60.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.109874532 -129.110390386 -129.110390386 Force two-norm initial, final = 0.336681 1.1823e-07 Force max component initial, final = 0.29821 7.1441e-08 Final line search alpha, max atom move = 1 7.1441e-08 Iterations, force evaluations = 734 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6519 | 1.6519 | 1.6519 | 0.0 | 82.82 Neigh | 0.081123 | 0.081123 | 0.081123 | 0.0 | 4.07 Comm | 0.073941 | 0.073941 | 0.073941 | 0.0 | 3.71 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.01 Modify | 0.0009644 | 0.0009644 | 0.0009644 | 0.0 | 0.05 Other | | 0.1864 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48577 ave 48577 max 48577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48577 Ave neighs/atom = 418.767 Neighbor list builds = 56 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 987479 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 987479 -129.10026 -129.10026 18.214895 -14.389205 19.336569 49.697322 -129.10026 0 987500 -129.10036 -129.10036 1.4602811 1.8275797 2.711941 -0.15867739 -129.10036 0 987600 -129.10037 -129.10037 -0.05946768 -0.029853169 -0.041219255 -0.10733062 -129.10037 0 987700 -129.10038 -129.10038 -0.0050564076 -0.018824881 0.030709277 -0.027053619 -129.10038 0 987800 -129.10038 -129.10038 0.0062688844 0.0070861715 0.0035824921 0.0081379896 -129.10038 0 987900 -129.10038 -129.10038 -1.6175812e-06 1.8929841e-06 9.8426982e-06 -1.6588426e-05 -129.10038 0 988000 -129.10038 -129.10038 -1.9316122e-07 -8.6691218e-07 -5.4331288e-07 8.3074141e-07 -129.10038 0 988100 -129.10038 -129.10038 -1.8680603e-09 -9.4072932e-09 2.3318745e-08 -1.9515633e-08 -129.10038 0 988138 -129.10038 -129.10038 -3.3549495e-09 -1.5351363e-09 -5.8037095e-09 -2.7260027e-09 -129.10038 0 Loop time of 1.43423 on 1 procs for 659 steps with 116 atoms 72.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.100259305 -129.100375094 -129.100375094 Force two-norm initial, final = 0.157532 2.09511e-11 Force max component initial, final = 0.138955 1.62281e-11 Final line search alpha, max atom move = 1 1.62281e-11 Iterations, force evaluations = 659 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0886 | 1.0886 | 1.0886 | 0.0 | 75.90 Neigh | 0.13098 | 0.13098 | 0.13098 | 0.0 | 9.13 Comm | 0.038947 | 0.038947 | 0.038947 | 0.0 | 2.72 Output | 0.00020742 | 0.00020742 | 0.00020742 | 0.0 | 0.01 Modify | 0.00091362 | 0.00091362 | 0.00091362 | 0.0 | 0.06 Other | | 0.1746 | | | 12.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48609 ave 48609 max 48609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48609 Ave neighs/atom = 419.043 Neighbor list builds = 36 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 988138 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 988138 -129.1019 -129.1019 -3.2492785 0.24482342 -2.861892 -7.1307668 -129.1019 0 988200 -129.1019 -129.1019 -0.013312587 -0.02217377 0.0042978726 -0.022061864 -129.1019 0 988264 -129.1019 -129.1019 -0.00319344 -0.0017741805 -0.0019214314 -0.0058847081 -129.1019 0 Loop time of 0.19143 on 1 procs for 126 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.101902656 -129.101904717 -129.101904717 Force two-norm initial, final = 0.0218533 2.39562e-05 Force max component initial, final = 0.0199389 1.64547e-05 Final line search alpha, max atom move = 1 1.64547e-05 Iterations, force evaluations = 126 252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15792 | 0.15792 | 0.15792 | 0.0 | 82.50 Neigh | 0.004993 | 0.004993 | 0.004993 | 0.0 | 2.61 Comm | 0.0072904 | 0.0072904 | 0.0072904 | 0.0 | 3.81 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.01 Modify | 0.0001936 | 0.0001936 | 0.0001936 | 0.0 | 0.10 Other | | 0.02101 | | | 10.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48609 ave 48609 max 48609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48609 Ave neighs/atom = 419.043 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 988264 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 988264 -129.11468 -129.11468 -23.330906 15.994965 -24.070261 -61.917423 -129.11468 0 988300 -129.11485 -129.11485 -1.3597192 -0.9345473 -1.7022257 -1.4423847 -129.11485 0 988400 -129.11486 -129.11486 0.14616978 0.43711015 0.070460102 -0.069060926 -129.11486 0 988500 -129.11486 -129.11486 -0.0066640656 -0.031821826 0.075321174 -0.063491545 -129.11486 0 988600 -129.11486 -129.11486 0.0079416621 0.0086295857 0.0026639627 0.012531438 -129.11486 0 988700 -129.11486 -129.11486 0.00123344 0.001463116 0.00097145601 0.001265748 -129.11486 0 988800 -129.11486 -129.11486 -1.4502033e-07 -5.7154165e-06 1.1665984e-06 4.1137571e-06 -129.11486 0 988900 -129.11486 -129.11486 -1.4194023e-06 -1.8897631e-06 4.5143319e-07 -2.819877e-06 -129.11486 0 989000 -129.11486 -129.11486 -2.645577e-09 -1.3149341e-08 1.5330559e-08 -1.0117949e-08 -129.11486 0 989059 -129.11486 -129.11486 -2.1259712e-08 4.3988723e-08 -4.904956e-08 -5.87183e-08 -129.11486 0 Loop time of 2.29583 on 1 procs for 795 steps with 116 atoms 56.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.114684096 -129.114864261 -129.114864261 Force two-norm initial, final = 0.194781 2.55792e-10 Force max component initial, final = 0.173131 1.64187e-10 Final line search alpha, max atom move = 1 1.64187e-10 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8137 | 1.8137 | 1.8137 | 0.0 | 79.00 Neigh | 0.079143 | 0.079143 | 0.079143 | 0.0 | 3.45 Comm | 0.1187 | 0.1187 | 0.1187 | 0.0 | 5.17 Output | 0.0002284 | 0.0002284 | 0.0002284 | 0.0 | 0.01 Modify | 0.0010288 | 0.0010288 | 0.0010288 | 0.0 | 0.04 Other | | 0.283 | | | 12.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48656 ave 48656 max 48656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48656 Ave neighs/atom = 419.448 Neighbor list builds = 72 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 989059 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 989059 -129.13825 -129.13825 -44.22101 29.849556 -46.355884 -116.1567 -129.13825 0 989100 -129.13882 -129.13882 -3.1384958 -2.3126105 2.111743 -9.2146198 -129.13882 0 989200 -129.13888 -129.13888 -0.0028260862 0.067553065 0.0046360365 -0.08066736 -129.13888 0 989300 -129.13888 -129.13888 -0.12025529 -0.026138454 -0.01436686 -0.32026056 -129.13888 0 989400 -129.13888 -129.13888 -0.26033066 -0.18794468 -0.41121588 -0.18183142 -129.13888 0 989500 -129.13888 -129.13888 -0.011077642 -0.0085983971 -0.021045258 -0.0035892719 -129.13888 0 989600 -129.13888 -129.13888 -0.0017253752 -0.0086320301 -0.0032489508 0.0067048554 -129.13888 0 989700 -129.13888 -129.13888 -0.020589823 -0.021317159 -0.028101243 -0.012351067 -129.13888 0 989796 -129.13888 -129.13888 -0.00069467592 -0.00080802937 -0.00086260791 -0.00041339049 -129.13888 0 Loop time of 2.17796 on 1 procs for 737 steps with 116 atoms 52.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.138252985 -129.138878601 -129.138878601 Force two-norm initial, final = 0.366192 3.65304e-06 Force max component initial, final = 0.32477 2.41156e-06 Final line search alpha, max atom move = 1 2.41156e-06 Iterations, force evaluations = 737 1474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6703 | 1.6703 | 1.6703 | 0.0 | 76.69 Neigh | 0.16755 | 0.16755 | 0.16755 | 0.0 | 7.69 Comm | 0.072743 | 0.072743 | 0.072743 | 0.0 | 3.34 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.01 Modify | 0.00092793 | 0.00092793 | 0.00092793 | 0.0 | 0.04 Other | | 0.2663 | | | 12.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48622 ave 48622 max 48622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48622 Ave neighs/atom = 419.155 Neighbor list builds = 78 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 989796 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 989796 -129.17152 -129.17152 -58.673554 46.804116 -66.077085 -156.74769 -129.17152 0 989800 -129.17182 -129.17182 -51.482649 31.89995 43.87647 -230.22437 -129.17182 0 989900 -129.17272 -129.17272 0.81575021 0.61713335 0.91635054 0.91376675 -129.17272 0 990000 -129.17273 -129.17273 0.045087712 0.019826939 0.28662565 -0.17118946 -129.17273 0 990100 -129.17273 -129.17273 -0.0403365 -0.097867724 -0.049053463 0.025911687 -129.17273 0 990200 -129.17273 -129.17273 0.025564867 0.019674921 0.025198985 0.031820696 -129.17273 0 990300 -129.17273 -129.17273 0.0073709951 0.019189612 -0.0020454342 0.004968808 -129.17273 0 990400 -129.17273 -129.17273 0.0039211663 0.0094898617 -0.008391254 0.010664891 -129.17273 0 990500 -129.17273 -129.17273 4.9296079e-05 0.0021085771 0.0010123019 -0.0029729908 -129.17273 0 990600 -129.17273 -129.17273 -2.8585785e-06 -4.3565873e-06 -4.7834779e-06 5.6432977e-07 -129.17273 0 990678 -129.17273 -129.17273 7.8216248e-10 8.6397045e-10 -7.1546252e-10 2.1979795e-09 -129.17273 0 Loop time of 2.31092 on 1 procs for 882 steps with 116 atoms 62.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.171518364 -129.172726655 -129.172726655 Force two-norm initial, final = 0.502665 8.10193e-12 Force max component initial, final = 0.438203 6.14488e-12 Final line search alpha, max atom move = 1 6.14488e-12 Iterations, force evaluations = 882 1764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8613 | 1.8613 | 1.8613 | 0.0 | 80.54 Neigh | 0.089204 | 0.089204 | 0.089204 | 0.0 | 3.86 Comm | 0.056226 | 0.056226 | 0.056226 | 0.0 | 2.43 Output | 0.00023437 | 0.00023437 | 0.00023437 | 0.0 | 0.01 Modify | 0.0011799 | 0.0011799 | 0.0011799 | 0.0 | 0.05 Other | | 0.3028 | | | 13.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48582 ave 48582 max 48582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48582 Ave neighs/atom = 418.81 Neighbor list builds = 88 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 990678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 990678 -129.21219 -129.21219 -71.49352 60.727334 -86.194834 -189.01306 -129.21219 0 990700 -129.21376 -129.21376 -3.4380566 -2.6752801 -4.2795326 -3.3593572 -129.21376 0 990800 -129.21397 -129.21397 0.3235433 0.38453341 0.27567637 0.31042011 -129.21397 0 990900 -129.21398 -129.21398 -0.064992748 -0.36105301 0.051263952 0.11481082 -129.21398 0 991000 -129.21398 -129.21398 0.052709683 0.025362858 0.032497622 0.10026857 -129.21398 0 991100 -129.21398 -129.21398 0.0045566808 -0.00038599699 0.018516159 -0.0044601192 -129.21398 0 991200 -129.21398 -129.21398 0.0014009967 0.00067761386 0.0021309592 0.001394417 -129.21398 0 991300 -129.21398 -129.21398 3.9805107e-06 1.0963363e-05 1.3475273e-05 -1.2497104e-05 -129.21398 0 991400 -129.21398 -129.21398 2.0220452e-08 1.6228592e-07 -1.4061498e-07 3.8990413e-08 -129.21398 0 991500 -129.21398 -129.21398 -1.4943628e-09 4.2299322e-09 1.2465731e-08 -2.1178751e-08 -129.21398 0 991523 -129.21398 -129.21398 2.9945788e-09 3.6119492e-09 5.5116786e-09 -1.3989141e-10 -129.21398 0 Loop time of 2.5152 on 1 procs for 845 steps with 116 atoms 53.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.212185639 -129.213975843 -129.213975843 Force two-norm initial, final = 0.616241 2.37871e-11 Force max component initial, final = 0.528312 1.54035e-11 Final line search alpha, max atom move = 1 1.54035e-11 Iterations, force evaluations = 845 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9725 | 1.9725 | 1.9725 | 0.0 | 78.42 Neigh | 0.1694 | 0.1694 | 0.1694 | 0.0 | 6.73 Comm | 0.099521 | 0.099521 | 0.099521 | 0.0 | 3.96 Output | 0.0002439 | 0.0002439 | 0.0002439 | 0.0 | 0.01 Modify | 0.0010362 | 0.0010362 | 0.0010362 | 0.0 | 0.04 Other | | 0.2725 | | | 10.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48534 ave 48534 max 48534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48534 Ave neighs/atom = 418.397 Neighbor list builds = 80 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 991523 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 991523 -129.25637 -129.25637 -79.225107 76.065948 -105.06211 -208.67916 -129.25637 0 991600 -129.25845 -129.25845 8.8602874 19.394686 -8.9364862 16.122663 -129.25845 0 991700 -129.25849 -129.25849 -0.86222369 -1.6705991 -1.6389039 0.72283191 -129.25849 0 991800 -129.25849 -129.25849 -0.013830658 -0.034395058 0.2171662 -0.22426312 -129.25849 0 991900 -129.25849 -129.25849 -0.0050696775 -0.028370733 -0.36499454 0.37815624 -129.25849 0 992000 -129.25849 -129.25849 -0.0025992152 0.0054896209 -0.0039015422 -0.0093857243 -129.25849 0 992047 -129.25849 -129.25849 2.2403118e-05 7.0849048e-05 -1.9979707e-06 -1.6417235e-06 -129.25849 0 Loop time of 1.41568 on 1 procs for 524 steps with 116 atoms 64.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.256374554 -129.258489893 -129.258489893 Force two-norm initial, final = 0.698137 2.76734e-07 Force max component initial, final = 0.583158 1.97911e-07 Final line search alpha, max atom move = 1 1.97911e-07 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0905 | 1.0905 | 1.0905 | 0.0 | 77.03 Neigh | 0.12411 | 0.12411 | 0.12411 | 0.0 | 8.77 Comm | 0.052722 | 0.052722 | 0.052722 | 0.0 | 3.72 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.01 Modify | 0.00064135 | 0.00064135 | 0.00064135 | 0.0 | 0.05 Other | | 0.1476 | | | 10.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48606 ave 48606 max 48606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48606 Ave neighs/atom = 419.017 Neighbor list builds = 120 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 992047 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 992047 -129.29752 -129.29752 -70.281937 94.143468 -121.01243 -183.97685 -129.29752 0 992100 -129.29919 -129.29919 1.3010895 -0.57319202 3.0684634 1.4079972 -129.29919 0 992200 -129.29929 -129.29929 0.20152264 0.29985802 0.060424871 0.24428504 -129.29929 0 992300 -129.29929 -129.29929 -0.057552175 -0.0048533546 -0.29315328 0.12535011 -129.29929 0 992400 -129.29929 -129.29929 0.071141608 -1.0780764 1.6524014 -0.36090011 -129.29929 0 992500 -129.29929 -129.29929 -0.16774298 -0.13072718 -0.27378663 -0.098715123 -129.29929 0 992600 -129.29929 -129.29929 -0.066321787 -0.021523556 -0.16273708 -0.014704727 -129.29929 0 992700 -129.29929 -129.29929 -0.10595906 -0.041590715 -0.15283647 -0.12345 -129.29929 0 992800 -129.29929 -129.29929 -0.0092810467 -0.0094188044 -0.010449342 -0.0079749942 -129.29929 0 992900 -129.29929 -129.29929 -0.00021146252 -0.0010102078 0.00064694756 -0.00027112733 -129.29929 0 993000 -129.29929 -129.29929 -9.0862348e-06 -3.4042233e-05 -4.8618151e-06 1.1645344e-05 -129.29929 0 993100 -129.29929 -129.29929 -3.833124e-07 -1.22898e-07 -8.1010248e-07 -2.1693671e-07 -129.29929 0 993168 -129.29929 -129.29929 1.4927116e-08 2.4620419e-08 2.6814225e-09 1.7479505e-08 -129.29929 0 Loop time of 3.05336 on 1 procs for 1121 steps with 116 atoms 57.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.297520401 -129.299292941 -129.299292941 Force two-norm initial, final = 0.679049 8.75959e-11 Force max component initial, final = 0.514009 6.87577e-11 Final line search alpha, max atom move = 1 6.87577e-11 Iterations, force evaluations = 1121 2242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4311 | 2.4311 | 2.4311 | 0.0 | 79.62 Neigh | 0.21289 | 0.21289 | 0.21289 | 0.0 | 6.97 Comm | 0.10018 | 0.10018 | 0.10018 | 0.0 | 3.28 Output | 0.00030088 | 0.00030088 | 0.00030088 | 0.0 | 0.01 Modify | 0.0014069 | 0.0014069 | 0.0014069 | 0.0 | 0.05 Other | | 0.3075 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48606 ave 48606 max 48606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48606 Ave neighs/atom = 419.017 Neighbor list builds = 114 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 993168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 993168 -129.32547 -129.32547 -46.21496 114.27413 -130.44823 -122.47078 -129.32547 0 993200 -129.32625 -129.32625 10.631379 10.891821 -15.144916 36.147232 -129.32625 0 993300 -129.32631 -129.32631 -0.2218574 -0.34502245 -0.42683643 0.10628667 -129.32631 0 993400 -129.32631 -129.32631 -0.060216835 -0.15873848 0.15678115 -0.17869318 -129.32631 0 993500 -129.32631 -129.32631 -0.034584298 -0.13245154 -0.02541182 0.054110466 -129.32631 0 993600 -129.32631 -129.32631 -0.0029686229 -0.0031280372 -0.0039398956 -0.001837936 -129.32631 0 993700 -129.32631 -129.32631 -0.0001241433 7.8764991e-05 -0.0001127836 -0.00033841129 -129.32631 0 993800 -129.32631 -129.32631 -4.080386e-05 -2.3594768e-05 5.4465412e-05 -0.00015328222 -129.32631 0 993900 -129.32631 -129.32631 -1.3411808e-05 -1.3103651e-05 -1.3260939e-05 -1.3870835e-05 -129.32631 0 993930 -129.32631 -129.32631 -1.8068065e-08 6.0452934e-07 -1.001269e-06 3.425355e-07 -129.32631 0 Loop time of 2.25271 on 1 procs for 762 steps with 116 atoms 55.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.32547059 -129.326312532 -129.326312532 Force two-norm initial, final = 0.5981 4.05415e-09 Force max component initial, final = 0.364384 2.79715e-09 Final line search alpha, max atom move = 1 2.79715e-09 Iterations, force evaluations = 762 1524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8024 | 1.8024 | 1.8024 | 0.0 | 80.01 Neigh | 0.064218 | 0.064218 | 0.064218 | 0.0 | 2.85 Comm | 0.092438 | 0.092438 | 0.092438 | 0.0 | 4.10 Output | 0.00023937 | 0.00023937 | 0.00023937 | 0.0 | 0.01 Modify | 0.0010097 | 0.0010097 | 0.0010097 | 0.0 | 0.04 Other | | 0.2924 | | | 12.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48606 ave 48606 max 48606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48606 Ave neighs/atom = 419.017 Neighbor list builds = 58 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 993930 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 993930 -129.32781 -129.32781 -2.6039031 130.03307 -130.86563 -6.9791485 -129.32781 0 994000 -129.32791 -129.32791 -0.27722147 -0.31427518 -0.086756254 -0.43063297 -129.32791 0 994100 -129.32791 -129.32791 -0.029582649 0.00045429438 -0.054631195 -0.034571048 -129.32791 0 994200 -129.32791 -129.32791 -0.0024651848 0.0024956438 -0.0015331238 -0.0083580745 -129.32791 0 994300 -129.32791 -129.32791 -4.0804446e-06 -5.1098309e-06 -2.0170988e-05 1.3039485e-05 -129.32791 0 994375 -129.32791 -129.32791 9.5096547e-09 1.6170129e-08 -2.9870316e-08 4.2229151e-08 -129.32791 0 Loop time of 1.05869 on 1 procs for 445 steps with 116 atoms 65.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.327807728 -129.327909965 -129.327909965 Force two-norm initial, final = 0.515646 2.6932e-10 Force max component initial, final = 0.365503 1.17945e-10 Final line search alpha, max atom move = 1 1.17945e-10 Iterations, force evaluations = 445 890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93403 | 0.93403 | 0.93403 | 0.0 | 88.23 Neigh | 0.0024152 | 0.0024152 | 0.0024152 | 0.0 | 0.23 Comm | 0.026027 | 0.026027 | 0.026027 | 0.0 | 2.46 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.01 Modify | 0.00057292 | 0.00057292 | 0.00057292 | 0.0 | 0.05 Other | | 0.09553 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48603 ave 48603 max 48603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48603 Ave neighs/atom = 418.991 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 994375 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 994375 -129.2941 -129.2941 59.043454 137.74125 -119.45557 158.84468 -129.2941 0 994400 -129.29525 -129.29525 -2.4344584 -3.2095893 -3.3932632 -0.70052268 -129.29525 0 994500 -129.29536 -129.29536 -5.5333515 -5.0785995 -4.1935987 -7.3278564 -129.29536 0 994600 -129.29536 -129.29536 -0.34926317 -0.51321589 -0.41708434 -0.11748927 -129.29536 0 994700 -129.29536 -129.29536 -0.18619149 0.12835411 -0.46794069 -0.21898788 -129.29536 0 994800 -129.29536 -129.29536 0.0031101813 -0.0018106921 -0.0041005009 0.015241737 -129.29536 0 994900 -129.29536 -129.29536 0.0021821545 0.00021078956 -0.00088017203 0.007215846 -129.29536 0 995000 -129.29536 -129.29536 -0.00029499573 -0.00033137393 -0.00023208029 -0.00032153298 -129.29536 0 995100 -129.29536 -129.29536 1.3934295e-05 1.301616e-05 1.3400826e-05 1.53859e-05 -129.29536 0 995200 -129.29536 -129.29536 -1.106256e-08 3.7131815e-10 -1.6993944e-08 -1.6565054e-08 -129.29536 0 995240 -129.29536 -129.29536 2.2524892e-09 2.2978862e-09 3.9868555e-09 4.7272573e-10 -129.29536 0 Loop time of 1.70354 on 1 procs for 865 steps with 116 atoms 81.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.294095077 -129.295360021 -129.295360021 Force two-norm initial, final = 0.682905 1.42632e-11 Force max component initial, final = 0.443645 1.11398e-11 Final line search alpha, max atom move = 1 1.11398e-11 Iterations, force evaluations = 865 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3174 | 1.3174 | 1.3174 | 0.0 | 77.33 Neigh | 0.13477 | 0.13477 | 0.13477 | 0.0 | 7.91 Comm | 0.054765 | 0.054765 | 0.054765 | 0.0 | 3.21 Output | 0.00024891 | 0.00024891 | 0.00024891 | 0.0 | 0.01 Modify | 0.0010891 | 0.0010891 | 0.0010891 | 0.0 | 0.06 Other | | 0.1952 | | | 11.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48603 ave 48603 max 48603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48603 Ave neighs/atom = 418.991 Neighbor list builds = 112 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 995240 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 995240 -129.22272 -129.22272 127.4941 133.10573 -97.008847 346.38541 -129.22272 0 995300 -129.2279 -129.2279 28.028615 32.200719 30.996477 20.88865 -129.2279 0 995400 -129.22804 -129.22804 0.18143154 1.1883538 -1.4844745 0.84041531 -129.22804 0 995500 -129.22804 -129.22804 0.20804663 0.54235773 0.60442332 -0.52264116 -129.22804 0 995600 -129.22804 -129.22804 0.57832218 0.52819809 0.82043305 0.3863354 -129.22804 0 995700 -129.22804 -129.22804 0.043590787 0.1837611 0.10022743 -0.15321616 -129.22804 0 995800 -129.22804 -129.22804 -0.0078508455 -0.030603655 0.014379672 -0.0073285533 -129.22804 0 995900 -129.22804 -129.22804 0.052855076 0.052797962 0.064174587 0.041592677 -129.22804 0 995975 -129.22804 -129.22804 -0.0010355344 -0.0032669545 -0.0013535531 0.0015139043 -129.22804 0 Loop time of 1.54421 on 1 procs for 735 steps with 116 atoms 78.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.222718943 -129.228041315 -129.228041315 Force two-norm initial, final = 1.09364 2.19695e-05 Force max component initial, final = 0.967583 9.12786e-06 Final line search alpha, max atom move = 1 9.12786e-06 Iterations, force evaluations = 735 1470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.233 | 1.233 | 1.233 | 0.0 | 79.85 Neigh | 0.11018 | 0.11018 | 0.11018 | 0.0 | 7.13 Comm | 0.0725 | 0.0725 | 0.0725 | 0.0 | 4.69 Output | 0.00017667 | 0.00017667 | 0.00017667 | 0.0 | 0.01 Modify | 0.0010169 | 0.0010169 | 0.0010169 | 0.0 | 0.07 Other | | 0.1273 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48603 ave 48603 max 48603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48603 Ave neighs/atom = 418.991 Neighbor list builds = 104 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 995975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 995975 -129.12347 -129.12347 183.11169 110.59157 -71.402571 510.14606 -129.12347 0 996000 -129.13309 -129.13309 -4.1507878 22.122646 -13.352418 -21.222591 -129.13309 0 996100 -129.13424 -129.13424 -13.50276 -28.324935 -15.713485 3.530139 -129.13424 0 996200 -129.13426 -129.13426 0.30345665 0.29130348 0.45010353 0.16896294 -129.13426 0 996300 -129.13426 -129.13426 -0.093200831 -0.079989359 -0.098186383 -0.10142675 -129.13426 0 996400 -129.13426 -129.13426 -0.012124036 -0.05785478 0.031807101 -0.010324428 -129.13426 0 996447 -129.13426 -129.13426 -1.2685856e-05 0.00013540833 -0.00035745084 0.00018398494 -129.13426 0 Loop time of 1.2086 on 1 procs for 472 steps with 116 atoms 67.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.123469776 -129.134259293 -129.134259293 Force two-norm initial, final = 1.50651 8.8731e-06 Force max component initial, final = 1.42549 1.51547e-06 Final line search alpha, max atom move = 1 1.51547e-06 Iterations, force evaluations = 472 944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96384 | 0.96384 | 0.96384 | 0.0 | 79.75 Neigh | 0.11934 | 0.11934 | 0.11934 | 0.0 | 9.87 Comm | 0.046382 | 0.046382 | 0.046382 | 0.0 | 3.84 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.01 Modify | 0.00062299 | 0.00062299 | 0.00062299 | 0.0 | 0.05 Other | | 0.07826 | | | 6.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48531 ave 48531 max 48531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48531 Ave neighs/atom = 418.371 Neighbor list builds = 121 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 996447 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 996447 -129.01169 -129.01169 216.31073 80.190766 -47.196082 615.9375 -129.01169 0 996500 -129.02577 -129.02577 8.295551 22.826894 19.727291 -17.667532 -129.02577 0 996600 -129.02649 -129.02649 -10.607296 6.4533527 -13.108583 -25.166659 -129.02649 0 996700 -129.02651 -129.02651 1.1921207 2.819371 1.3402702 -0.5832792 -129.02651 0 996800 -129.02651 -129.02651 -0.23973619 -0.20405988 -0.082024613 -0.43312406 -129.02651 0 996900 -129.02651 -129.02651 -0.0042744161 -0.016282473 -0.0075714904 0.011030715 -129.02651 0 997000 -129.02651 -129.02651 -0.023004358 -0.0012468322 -0.0017530781 -0.066013163 -129.02651 0 997100 -129.02651 -129.02651 0.031328624 0.048968619 0.038196141 0.0068211127 -129.02651 0 997200 -129.02651 -129.02651 -0.018104078 -0.065818159 0.0087466687 0.0027592563 -129.02651 0 997300 -129.02651 -129.02651 -0.0055198156 -0.010765791 -0.012433843 0.0066401876 -129.02651 0 997400 -129.02651 -129.02651 -0.0039595566 -0.0093113802 -0.0086678659 0.0061005762 -129.02651 0 997500 -129.02651 -129.02651 -0.010614215 -0.012410405 -0.012174593 -0.0072576476 -129.02651 0 997600 -129.02651 -129.02651 -1.5520928e-05 -0.00024093421 -0.00031341095 0.00050778237 -129.02651 0 997700 -129.02651 -129.02651 -7.2869091e-07 1.7275722e-05 7.4771099e-06 -2.6938905e-05 -129.02651 0 997800 -129.02651 -129.02651 -1.2427985e-07 -5.2623248e-07 1.0715559e-07 4.6237349e-08 -129.02651 0 997900 -129.02651 -129.02651 -6.8409404e-09 -1.8406513e-08 -1.0298903e-08 8.1825951e-09 -129.02651 0 997986 -129.02651 -129.02651 -3.7701255e-09 -6.0937149e-09 -2.76751e-09 -2.4491515e-09 -129.02651 0 Loop time of 3.203 on 1 procs for 1539 steps with 116 atoms 72.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.011685836 -129.026507678 -129.026507678 Force two-norm initial, final = 1.78253 2.47393e-11 Force max component initial, final = 1.72194 1.70472e-11 Final line search alpha, max atom move = 1 1.70472e-11 Iterations, force evaluations = 1539 3078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5099 | 2.5099 | 2.5099 | 0.0 | 78.36 Neigh | 0.23741 | 0.23741 | 0.23741 | 0.0 | 7.41 Comm | 0.10935 | 0.10935 | 0.10935 | 0.0 | 3.41 Output | 0.00048089 | 0.00048089 | 0.00048089 | 0.0 | 0.02 Modify | 0.0019293 | 0.0019293 | 0.0019293 | 0.0 | 0.06 Other | | 0.344 | | | 10.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48491 ave 48491 max 48491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48491 Ave neighs/atom = 418.026 Neighbor list builds = 146 Dangerous builds = 100 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 997986 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 997986 -128.89975 -128.89975 228.306 51.776043 -28.183511 661.32546 -128.89975 0 998000 -128.91301 -128.91301 11.012016 39.089654 4.7987019 -10.852306 -128.91301 0 998100 -128.91602 -128.91602 -0.29920549 -7.488443 3.4079266 3.1829 -128.91602 0 998200 -128.91612 -128.91612 -0.84590133 -1.1759475 -0.27892669 -1.0828298 -128.91612 0 998300 -128.91612 -128.91612 -0.19398952 0.15470804 -0.17806876 -0.55860783 -128.91612 0 998400 -128.91613 -128.91613 0.15538405 0.17850379 0.15529653 0.13235183 -128.91613 0 998500 -128.91613 -128.91613 0.2392978 0.18660263 0.17388612 0.35740465 -128.91613 0 998600 -128.91613 -128.91613 -0.088200895 -0.061374658 -0.13626506 -0.066962966 -128.91613 0 998700 -128.91613 -128.91613 0.023311521 0.014475403 -0.023285318 0.078744479 -128.91613 0 998800 -128.91613 -128.91613 0.00025056218 0.0020773457 -0.0010919975 -0.00023366174 -128.91613 0 998888 -128.91613 -128.91613 0.00033995291 0.00026513415 0.00039852627 0.00035619831 -128.91613 0 Loop time of 1.87452 on 1 procs for 902 steps with 116 atoms 74.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.899749734 -128.916125289 -128.916125289 Force two-norm initial, final = 1.89977 1.67368e-06 Force max component initial, final = 1.8499 1.11547e-06 Final line search alpha, max atom move = 1 1.11547e-06 Iterations, force evaluations = 902 1804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4297 | 1.4297 | 1.4297 | 0.0 | 76.27 Neigh | 0.17421 | 0.17421 | 0.17421 | 0.0 | 9.29 Comm | 0.068763 | 0.068763 | 0.068763 | 0.0 | 3.67 Output | 0.00025964 | 0.00025964 | 0.00025964 | 0.0 | 0.01 Modify | 0.0011623 | 0.0011623 | 0.0011623 | 0.0 | 0.06 Other | | 0.2005 | | | 10.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48483 ave 48483 max 48483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48483 Ave neighs/atom = 417.957 Neighbor list builds = 173 Dangerous builds = 116 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 998888 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 998888 -128.79529 -128.79529 216.4353 18.190257 -16.103974 647.21962 -128.79529 0 998900 -128.80782 -128.80782 12.097607 -16.37605 4.9041282 47.764743 -128.80782 0 999000 -128.81066 -128.81066 -8.4343988 -13.054773 -14.568804 2.3203808 -128.81066 0 999100 -128.81074 -128.81074 0.64279074 2.3062492 -0.98513032 0.6072534 -128.81074 0 999200 -128.81074 -128.81074 3.1648748 -3.6765248 10.551188 2.6199608 -128.81074 0 999300 -128.81075 -128.81075 0.13460764 0.1232764 0.098826572 0.18171995 -128.81075 0 999400 -128.81075 -128.81075 0.03582088 0.07991684 -0.0063199682 0.033865767 -128.81075 0 999500 -128.81075 -128.81075 0.0038545362 0.0074134495 0.010875268 -0.0067251095 -128.81075 0 999600 -128.81075 -128.81075 -0.00026370889 -0.012624045 0.016314599 -0.0044816805 -128.81075 0 999700 -128.81075 -128.81075 -8.9680336e-08 -1.9324113e-07 -1.5082578e-07 7.5025903e-08 -128.81075 0 999778 -128.81075 -128.81075 4.8708812e-09 6.5775158e-09 1.3355788e-09 6.6995489e-09 -128.81075 0 Loop time of 2.83603 on 1 procs for 890 steps with 116 atoms 54.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.795293407 -128.810747224 -128.810747224 Force two-norm initial, final = 1.85373 1.03827e-10 Force max component initial, final = 1.8116 2.01574e-11 Final line search alpha, max atom move = 1 2.01574e-11 Iterations, force evaluations = 890 1780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.118 | 2.118 | 2.118 | 0.0 | 74.68 Neigh | 0.36682 | 0.36682 | 0.36682 | 0.0 | 12.93 Comm | 0.095186 | 0.095186 | 0.095186 | 0.0 | 3.36 Output | 0.00024891 | 0.00024891 | 0.00024891 | 0.0 | 0.01 Modify | 0.0012341 | 0.0012341 | 0.0012341 | 0.0 | 0.04 Other | | 0.2545 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48475 ave 48475 max 48475 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48475 Ave neighs/atom = 417.888 Neighbor list builds = 176 Dangerous builds = 107 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 999778 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 999778 -128.70123 -128.70123 199.45545 0.008926123 -8.1913747 606.5488 -128.70123 0 999800 -128.71312 -128.71312 32.551202 91.80896 5.4997454 0.34490075 -128.71312 0 999900 -128.71456 -128.71456 4.3820918 31.200807 -13.820162 -4.2343706 -128.71456 0 1000000 -128.71463 -128.71463 -2.3854201 -1.8534534 -2.1163984 -3.1864086 -128.71463 0 1000100 -128.71463 -128.71463 -1.3958317 -2.6682306 -1.2616406 -0.25762405 -128.71463 0 1000200 -128.71463 -128.71463 -0.40882661 -0.448408 -0.34085773 -0.43721409 -128.71463 0 1000300 -128.71463 -128.71463 -0.039754049 -0.27052711 -0.030627263 0.18189223 -128.71463 0 1000400 -128.71463 -128.71463 0.14267046 0.18978754 0.27868205 -0.040458229 -128.71463 0 1000500 -128.71463 -128.71463 -0.26012773 -0.35099339 -0.27383058 -0.15555921 -128.71463 0 1000600 -128.71463 -128.71463 0.067061645 0.026275272 0.08665667 0.088252994 -128.71463 0 1000700 -128.71463 -128.71463 0.011688129 -0.0056134771 -0.0088857658 0.04956363 -128.71463 0 1000800 -128.71463 -128.71463 0.01740385 -0.033094362 0.063374387 0.021931526 -128.71463 0 1000900 -128.71463 -128.71463 -0.021516402 -0.014921792 -0.011237152 -0.038390263 -128.71463 0 1000997 -128.71463 -128.71463 0.00030437229 0.0011679281 -0.00073481436 0.0004800031 -128.71463 0 Loop time of 3.67014 on 1 procs for 1219 steps with 116 atoms 57.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.701230443 -128.714634915 -128.714634915 Force two-norm initial, final = 1.73598 4.11536e-06 Force max component initial, final = 1.69884 3.27351e-06 Final line search alpha, max atom move = 1 3.27351e-06 Iterations, force evaluations = 1219 2438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8472 | 2.8472 | 2.8472 | 0.0 | 77.58 Neigh | 0.2784 | 0.2784 | 0.2784 | 0.0 | 7.59 Comm | 0.15845 | 0.15845 | 0.15845 | 0.0 | 4.32 Output | 0.00039101 | 0.00039101 | 0.00039101 | 0.0 | 0.01 Modify | 0.0017622 | 0.0017622 | 0.0017622 | 0.0 | 0.05 Other | | 0.3839 | | | 10.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48459 ave 48459 max 48459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48459 Ave neighs/atom = 417.75 Neighbor list builds = 192 Dangerous builds = 120 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1000997 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1000997 -128.61887 -128.61887 178.64225 -10.059302 -3.1663655 549.15242 -128.61887 0 1001000 -128.61976 -128.61976 129.38906 71.709249 59.42594 257.03199 -128.61976 0 1001100 -128.62975 -128.62975 3.3101001 3.5781487 3.1365686 3.2155832 -128.62975 0 1001200 -128.6298 -128.6298 -0.33102177 -0.53506541 0.58138972 -1.0393896 -128.6298 0 1001300 -128.6298 -128.6298 1.0727066 1.0239968 0.81781061 1.3763125 -128.6298 0 1001400 -128.6298 -128.6298 -0.014107801 0.0091766624 -0.068186874 0.01668681 -128.6298 0 1001500 -128.6298 -128.6298 0.012976174 0.0080013071 0.0095890471 0.021338169 -128.6298 0 1001600 -128.6298 -128.6298 -0.0026915367 -0.0013029392 -0.0013499382 -0.0054217328 -128.6298 0 1001700 -128.6298 -128.6298 -7.8534981e-05 -0.00050002905 0.00017791303 8.6511076e-05 -128.6298 0 1001727 -128.6298 -128.6298 -5.7627798e-07 -6.0243452e-07 -6.0343292e-07 -5.2296649e-07 -128.6298 0 Loop time of 1.88665 on 1 procs for 730 steps with 116 atoms 66.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -128.618865373 -128.629800526 -128.629800526 Force two-norm initial, final = 1.57155 7.03233e-08 Force max component initial, final = 1.53902 1.64157e-08 Final line search alpha, max atom move = 0.5 8.20784e-09 Iterations, force evaluations = 730 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3903 | 1.3903 | 1.3903 | 0.0 | 73.69 Neigh | 0.26282 | 0.26282 | 0.26282 | 0.0 | 13.93 Comm | 0.078287 | 0.078287 | 0.078287 | 0.0 | 4.15 Output | 0.0002315 | 0.0002315 | 0.0002315 | 0.0 | 0.01 Modify | 0.0010717 | 0.0010717 | 0.0010717 | 0.0 | 0.06 Other | | 0.154 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48407 ave 48407 max 48407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48407 Ave neighs/atom = 417.302 Neighbor list builds = 110 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1001727 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1001727 -128.63303 -128.63303 -6.0854687 -1.437929 2.2404933 -19.05897 -128.63303 0 1001800 -128.63305 -128.63305 0.40990006 0.3533388 0.23505986 0.64130151 -128.63305 0 1001900 -128.63305 -128.63305 -0.060985585 -0.069898456 -0.035416084 -0.077642215 -128.63305 0 1002000 -128.63305 -128.63305 -0.0036525146 -0.0053590655 0.0042982142 -0.0098966925 -128.63305 0 1002100 -128.63305 -128.63305 -0.027825063 -0.033015412 -0.027016901 -0.023442877 -128.63305 0 1002154 -128.63305 -128.63305 1.440131e-05 -4.5511721e-05 -9.7506686e-05 0.00018622234 -128.63305 0 Loop time of 1.23386 on 1 procs for 427 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.633034822 -128.633050061 -128.633050061 Force two-norm initial, final = 0.0550453 1.26212e-06 Force max component initial, final = 0.0534443 5.22197e-07 Final line search alpha, max atom move = 1 5.22197e-07 Iterations, force evaluations = 427 854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9828 | 0.9828 | 0.9828 | 0.0 | 79.65 Neigh | 0.037044 | 0.037044 | 0.037044 | 0.0 | 3.00 Comm | 0.023171 | 0.023171 | 0.023171 | 0.0 | 1.88 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.01 Modify | 0.012837 | 0.012837 | 0.012837 | 0.0 | 1.04 Other | | 0.1779 | | | 14.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48391 ave 48391 max 48391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48391 Ave neighs/atom = 417.164 Neighbor list builds = 20 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1002154 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1002154 -128.55157 -128.55157 154.49911 -17.385616 -0.46342958 481.34637 -128.55157 0 1002200 -128.55954 -128.55954 46.401324 61.562707 13.044038 64.597229 -128.55954 0 1002300 -128.55996 -128.55996 0.12178944 -0.14892916 -6.1889521 6.7032496 -128.55996 0 1002400 -128.55997 -128.55997 -0.056491262 -0.034484483 -0.073830637 -0.061158665 -128.55997 0 1002500 -128.55997 -128.55997 0.044968398 0.043061653 0.13049355 -0.038650006 -128.55997 0 1002600 -128.55997 -128.55997 -0.018179715 -0.019087915 -0.026319621 -0.0091316076 -128.55997 0 1002700 -128.55997 -128.55997 1.2057658e-06 3.4718329e-05 4.6929794e-05 -7.8030826e-05 -128.55997 0 1002800 -128.55997 -128.55997 1.908397e-08 -3.0849195e-07 -5.8987162e-07 9.5561548e-07 -128.55997 0 1002900 -128.55997 -128.55997 -6.6414495e-11 -5.5196188e-09 4.4869844e-09 8.3339088e-10 -128.55997 0 1002951 -128.55997 -128.55997 -4.9356105e-09 5.0205605e-09 1.4368446e-08 -3.4195838e-08 -128.55997 0 Loop time of 1.35809 on 1 procs for 797 steps with 116 atoms 88.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.551573129 -128.559969985 -128.559969985 Force two-norm initial, final = 1.37799 1.05645e-10 Force max component initial, final = 1.34974 9.58877e-11 Final line search alpha, max atom move = 1 9.58877e-11 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.053 | 1.053 | 1.053 | 0.0 | 77.53 Neigh | 0.10649 | 0.10649 | 0.10649 | 0.0 | 7.84 Comm | 0.060565 | 0.060565 | 0.060565 | 0.0 | 4.46 Output | 0.00022388 | 0.00022388 | 0.00022388 | 0.0 | 0.02 Modify | 0.00098681 | 0.00098681 | 0.00098681 | 0.0 | 0.07 Other | | 0.1368 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48335 ave 48335 max 48335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48335 Ave neighs/atom = 416.681 Neighbor list builds = 112 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1002951 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1002951 -128.49219 -128.49219 129.24098 -22.262981 0.85744177 409.12848 -128.49219 0 1003000 -128.49802 -128.49802 35.470577 55.448399 41.461921 9.5014121 -128.49802 0 1003100 -128.4983 -128.4983 0.28115604 0.33553854 0.14954396 0.35838562 -128.4983 0 1003200 -128.49833 -128.49833 -0.10963015 0.12436128 -0.25384881 -0.19940292 -128.49833 0 1003300 -128.49833 -128.49833 -0.26317353 -0.23382663 -0.2363838 -0.31931016 -128.49833 0 1003400 -128.49833 -128.49833 -0.0093717446 -0.065156921 0.064684846 -0.027643158 -128.49833 0 1003500 -128.49833 -128.49833 0.00076301601 -0.00053454276 0.0021791277 0.0006444631 -128.49833 0 1003511 -128.49833 -128.49833 -0.0069488065 -0.0043252632 -0.011117349 -0.0054038072 -128.49833 0 Loop time of 1.15774 on 1 procs for 560 steps with 116 atoms 77.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.492191771 -128.498333277 -128.498333277 Force two-norm initial, final = 1.17233 3.67817e-05 Force max component initial, final = 1.14782 3.12025e-05 Final line search alpha, max atom move = 1 3.12025e-05 Iterations, force evaluations = 560 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77098 | 0.77098 | 0.77098 | 0.0 | 66.59 Neigh | 0.21379 | 0.21379 | 0.21379 | 0.0 | 18.47 Comm | 0.054173 | 0.054173 | 0.054173 | 0.0 | 4.68 Output | 0.00014162 | 0.00014162 | 0.00014162 | 0.0 | 0.01 Modify | 0.00059867 | 0.00059867 | 0.00059867 | 0.0 | 0.05 Other | | 0.1181 | | | 10.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48263 ave 48263 max 48263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48263 Ave neighs/atom = 416.06 Neighbor list builds = 152 Dangerous builds = 106 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1003511 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1003511 -128.44336 -128.44336 104.90502 -24.163958 0.49730854 338.38172 -128.44336 0 1003600 -128.44754 -128.44754 0.11994286 3.3369558 -1.8047082 -1.172419 -128.44754 0 1003700 -128.44761 -128.44761 1.283587 1.3701664 1.2069569 1.2736378 -128.44761 0 1003800 -128.44761 -128.44761 0.4251829 -0.0012380908 0.067120482 1.2096663 -128.44761 0 1003900 -128.44762 -128.44762 -0.13716828 0.4111243 -0.48063248 -0.34199666 -128.44762 0 1004000 -128.44762 -128.44762 0.14623785 0.23839098 0.12008073 0.080241846 -128.44762 0 1004100 -128.44762 -128.44762 0.023760203 0.048625427 0.01897351 0.0036816727 -128.44762 0 1004148 -128.44762 -128.44762 -0.0036848 -0.0045141561 -0.0058950419 -0.00064520207 -128.44762 0 Loop time of 1.40416 on 1 procs for 637 steps with 116 atoms 75.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.443363408 -128.447615715 -128.447615715 Force two-norm initial, final = 0.970671 2.598e-05 Force max component initial, final = 0.949767 1.65517e-05 Final line search alpha, max atom move = 1 1.65517e-05 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0276 | 1.0276 | 1.0276 | 0.0 | 73.18 Neigh | 0.152 | 0.152 | 0.152 | 0.0 | 10.82 Comm | 0.042688 | 0.042688 | 0.042688 | 0.0 | 3.04 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.01 Modify | 0.00072694 | 0.00072694 | 0.00072694 | 0.0 | 0.05 Other | | 0.181 | | | 12.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48199 ave 48199 max 48199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48199 Ave neighs/atom = 415.509 Neighbor list builds = 154 Dangerous builds = 113 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1004148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1004148 -128.40453 -128.40453 83.624135 -21.698643 2.3139032 270.25714 -128.40453 0 1004200 -128.40719 -128.40719 -5.9904097 -5.9798104 -3.6798916 -8.3115271 -128.40719 0 1004300 -128.40727 -128.40727 7.3268122 9.7864469 9.1168904 3.0770993 -128.40727 0 1004400 -128.40727 -128.40727 0.009650181 0.39359915 -0.040490224 -0.32415838 -128.40727 0 1004500 -128.40727 -128.40727 0.023041925 0.020544417 -0.014842506 0.063423865 -128.40727 0 1004600 -128.40727 -128.40727 0.00031270434 0.0010435335 -0.00080628144 0.00070086092 -128.40727 0 1004700 -128.40727 -128.40727 3.8777947e-05 1.455587e-05 5.5728302e-05 4.6049671e-05 -128.40727 0 1004721 -128.40727 -128.40727 -4.5424976e-06 8.8004037e-06 -2.6452038e-06 -1.9782693e-05 -128.40727 0 Loop time of 1.90356 on 1 procs for 573 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.404525431 -128.407273918 -128.407273918 Force two-norm initial, final = 0.77581 8.69804e-08 Force max component initial, final = 0.758841 5.55471e-08 Final line search alpha, max atom move = 1 5.55471e-08 Iterations, force evaluations = 573 1145 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.428 | 1.428 | 1.428 | 0.0 | 75.02 Neigh | 0.24069 | 0.24069 | 0.24069 | 0.0 | 12.64 Comm | 0.086394 | 0.086394 | 0.086394 | 0.0 | 4.54 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.01 Modify | 0.00078797 | 0.00078797 | 0.00078797 | 0.0 | 0.04 Other | | 0.1475 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48199 ave 48199 max 48199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48199 Ave neighs/atom = 415.509 Neighbor list builds = 96 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1004721 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1004721 -128.37511 -128.37511 63.59215 -16.098928 1.8732906 205.00209 -128.37511 0 1004800 -128.37669 -128.37669 1.5455376 3.5421266 -3.4282453 4.5227315 -128.37669 0 1004900 -128.37672 -128.37672 -0.62279343 -0.19245325 -0.74361057 -0.93231647 -128.37672 0 1005000 -128.37672 -128.37672 -0.054207279 0.14967182 -0.24619205 -0.066101611 -128.37672 0 1005100 -128.37672 -128.37672 0.00058481066 -0.028910797 0.010032366 0.020632863 -128.37672 0 1005200 -128.37672 -128.37672 8.9908248e-05 -0.00023860231 -0.0013679956 0.0018763226 -128.37672 0 1005300 -128.37672 -128.37672 8.8104806e-06 -3.8291815e-05 4.6867383e-05 1.7855874e-05 -128.37672 0 1005400 -128.37672 -128.37672 4.4714237e-09 -9.6579e-09 1.9195486e-08 3.8766852e-09 -128.37672 0 1005500 -128.37672 -128.37672 -3.9438441e-09 -9.4885242e-09 4.8541714e-10 -2.8284253e-09 -128.37672 0 1005539 -128.37672 -128.37672 6.9141183e-10 -9.8117391e-10 1.1908714e-09 1.864538e-09 -128.37672 0 Loop time of 1.26283 on 1 procs for 818 steps with 116 atoms 90.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.375114317 -128.376715504 -128.376715504 Force two-norm initial, final = 0.588399 8.04926e-12 Force max component initial, final = 0.575792 5.23699e-12 Final line search alpha, max atom move = 1 5.23699e-12 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96943 | 0.96943 | 0.96943 | 0.0 | 76.77 Neigh | 0.11107 | 0.11107 | 0.11107 | 0.0 | 8.80 Comm | 0.066492 | 0.066492 | 0.066492 | 0.0 | 5.27 Output | 0.00021315 | 0.00021315 | 0.00021315 | 0.0 | 0.02 Modify | 0.00091743 | 0.00091743 | 0.00091743 | 0.0 | 0.07 Other | | 0.1147 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48207 ave 48207 max 48207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48207 Ave neighs/atom = 415.578 Neighbor list builds = 70 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1005539 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1005539 -128.35471 -128.35471 42.054135 -13.901623 0.13050555 139.93352 -128.35471 0 1005600 -128.35545 -128.35545 -1.3658191 -1.5800615 1.836616 -4.3540118 -128.35545 0 1005700 -128.35548 -128.35548 0.26203346 2.0193853 -0.13209145 -1.1011935 -128.35548 0 1005800 -128.35548 -128.35548 0.0068239217 -0.074058412 0.04851327 0.046016907 -128.35548 0 1005900 -128.35548 -128.35548 -0.053490181 -0.026375602 -0.022482243 -0.1116127 -128.35548 0 1005982 -128.35548 -128.35548 -0.00012603723 -0.0011118854 0.003093372 -0.0023595983 -128.35548 0 Loop time of 1.1893 on 1 procs for 443 steps with 116 atoms 58.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.354709958 -128.355479154 -128.355479154 Force two-norm initial, final = 0.4025 2.49668e-05 Force max component initial, final = 0.393128 8.69178e-06 Final line search alpha, max atom move = 1 8.69178e-06 Iterations, force evaluations = 443 886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92433 | 0.92433 | 0.92433 | 0.0 | 77.72 Neigh | 0.077403 | 0.077403 | 0.077403 | 0.0 | 6.51 Comm | 0.074389 | 0.074389 | 0.074389 | 0.0 | 6.25 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.01 Modify | 0.00057936 | 0.00057936 | 0.00057936 | 0.0 | 0.05 Other | | 0.1125 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48263 ave 48263 max 48263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48263 Ave neighs/atom = 416.06 Neighbor list builds = 84 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1005982 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1005982 -128.34307 -128.34307 23.26917 -7.8899036 -1.0113243 78.708737 -128.34307 0 1006000 -128.34328 -128.34328 1.6182498 2.6925158 1.4961662 0.66606754 -128.34328 0 1006100 -128.34332 -128.34332 0.56166714 0.25986848 0.17929828 1.2458347 -128.34332 0 1006200 -128.34332 -128.34332 0.036521219 0.025943989 0.092474932 -0.0088552641 -128.34332 0 1006300 -128.34332 -128.34332 0.0099121529 -0.014955324 0.0079353988 0.036756384 -128.34332 0 1006400 -128.34332 -128.34332 0.0018867692 -0.0027653452 0.0050371314 0.0033885213 -128.34332 0 1006500 -128.34332 -128.34332 0.00039635782 0.00027263683 0.00063918833 0.00027724831 -128.34332 0 1006600 -128.34332 -128.34332 4.7860107e-05 2.7444158e-05 8.313125e-05 3.3004911e-05 -128.34332 0 1006700 -128.34332 -128.34332 8.8822648e-07 1.6831622e-07 1.5882922e-06 9.0807102e-07 -128.34332 0 1006800 -128.34332 -128.34332 9.3719743e-09 2.2471957e-08 -2.0743719e-08 2.6387684e-08 -128.34332 0 1006850 -128.34332 -128.34332 3.7613683e-09 -3.4411902e-09 1.1936679e-08 2.7886157e-09 -128.34332 0 Loop time of 1.79754 on 1 procs for 868 steps with 116 atoms 69.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.343068554 -128.343320275 -128.343320275 Force two-norm initial, final = 0.226547 4.02373e-11 Force max component initial, final = 0.22116 3.35432e-11 Final line search alpha, max atom move = 1 3.35432e-11 Iterations, force evaluations = 868 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4518 | 1.4518 | 1.4518 | 0.0 | 80.77 Neigh | 0.10362 | 0.10362 | 0.10362 | 0.0 | 5.76 Comm | 0.046273 | 0.046273 | 0.046273 | 0.0 | 2.57 Output | 0.00024366 | 0.00024366 | 0.00024366 | 0.0 | 0.01 Modify | 0.00099015 | 0.00099015 | 0.00099015 | 0.0 | 0.06 Other | | 0.1946 | | | 10.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48247 ave 48247 max 48247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48247 Ave neighs/atom = 415.922 Neighbor list builds = 48 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1006850 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1006850 -128.33996 -128.33996 7.4991111 0.56508606 -0.71052812 22.642775 -128.33996 0 1006900 -128.33998 -128.33998 0.17810902 0.92257424 -0.53987554 0.15162835 -128.33998 0 1007000 -128.33998 -128.33998 -0.0011453166 0.13620913 -0.003817858 -0.13582722 -128.33998 0 1007100 -128.33998 -128.33998 -0.088586579 -0.21432314 0.018694495 -0.070131095 -128.33998 0 1007200 -128.33998 -128.33998 -0.016602398 -0.14133157 -0.021873556 0.11339793 -128.33998 0 1007300 -128.33998 -128.33998 0.0005291983 -0.00032224249 -0.0048415506 0.006751388 -128.33998 0 1007400 -128.33998 -128.33998 0.00054144613 0.00063762839 -0.00056186232 0.0015485723 -128.33998 0 1007500 -128.33998 -128.33998 0.0016634016 -0.0027365181 0.0063718027 0.0013549203 -128.33998 0 1007600 -128.33998 -128.33998 4.5284064e-07 -4.4243315e-06 -1.4006804e-05 1.9789657e-05 -128.33998 0 1007700 -128.33998 -128.33998 -1.3768428e-07 -1.7325892e-07 -3.0400924e-07 6.4215298e-08 -128.33998 0 1007705 -128.33998 -128.33998 2.2402447e-09 -1.0907555e-08 -1.1216078e-08 2.8844367e-08 -128.33998 0 Loop time of 1.83564 on 1 procs for 855 steps with 116 atoms 64.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.339961225 -128.339981338 -128.339981338 Force two-norm initial, final = 0.0648121 1.62919e-10 Force max component initial, final = 0.0636288 8.10563e-11 Final line search alpha, max atom move = 1 8.10563e-11 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5748 | 1.5748 | 1.5748 | 0.0 | 85.79 Neigh | 0.015507 | 0.015507 | 0.015507 | 0.0 | 0.84 Comm | 0.043851 | 0.043851 | 0.043851 | 0.0 | 2.39 Output | 0.00024509 | 0.00024509 | 0.00024509 | 0.0 | 0.01 Modify | 0.0010469 | 0.0010469 | 0.0010469 | 0.0 | 0.06 Other | | 0.2002 | | | 10.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48263 ave 48263 max 48263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48263 Ave neighs/atom = 416.06 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1007705 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1007705 -128.34531 -128.34531 -10.685209 3.0141293 -0.17179948 -34.897958 -128.34531 0 1007800 -128.34536 -128.34536 -0.16211474 0.07733426 0.49976949 -1.063448 -128.34536 0 1007900 -128.34536 -128.34536 -0.2949534 -0.58033351 -0.73944303 0.43491633 -128.34536 0 1008000 -128.34536 -128.34536 0.22000328 0.28283669 0.32297177 0.054201396 -128.34536 0 1008100 -128.34536 -128.34536 0.00065723755 0.0081229743 -0.0014578281 -0.0046934335 -128.34536 0 1008200 -128.34536 -128.34536 -0.0014881575 -0.00052498178 0.0010946392 -0.00503413 -128.34536 0 1008300 -128.34536 -128.34536 -0.0001932739 -3.354228e-06 -0.0006700236 9.3556137e-05 -128.34536 0 1008400 -128.34536 -128.34536 4.9020187e-05 2.3289397e-06 5.1712384e-05 9.3019239e-05 -128.34536 0 1008500 -128.34536 -128.34536 1.4655937e-08 1.5844773e-08 5.7648696e-08 -2.9525659e-08 -128.34536 0 1008527 -128.34536 -128.34536 -5.6441834e-09 1.6823431e-08 -8.4225226e-09 -2.5333458e-08 -128.34536 0 Loop time of 2.17802 on 1 procs for 822 steps with 116 atoms 54.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.345307941 -128.345357606 -128.345357606 Force two-norm initial, final = 0.100233 9.19221e-11 Force max component initial, final = 0.0980702 7.1192e-11 Final line search alpha, max atom move = 1 7.1192e-11 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.77 | 1.77 | 1.77 | 0.0 | 81.27 Neigh | 0.090188 | 0.090188 | 0.090188 | 0.0 | 4.14 Comm | 0.059385 | 0.059385 | 0.059385 | 0.0 | 2.73 Output | 0.00022697 | 0.00022697 | 0.00022697 | 0.0 | 0.01 Modify | 0.00097704 | 0.00097704 | 0.00097704 | 0.0 | 0.04 Other | | 0.2573 | | | 11.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48263 ave 48263 max 48263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48263 Ave neighs/atom = 416.06 Neighbor list builds = 32 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1008527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1008527 -128.35919 -128.35919 -27.77992 7.7842861 -1.6283779 -89.495667 -128.35919 0 1008600 -128.35952 -128.35952 0.70033208 0.91934574 0.21288955 0.96876097 -128.35952 0 1008700 -128.35953 -128.35953 -0.058024367 0.0042872956 -0.15705462 -0.021305782 -128.35953 0 1008800 -128.35953 -128.35953 -0.021121003 0.0067385567 -0.036164564 -0.033937003 -128.35953 0 1008900 -128.35953 -128.35953 0.036188439 0.042615466 0.047395838 0.018554014 -128.35953 0 1009000 -128.35953 -128.35953 -0.0010586737 -0.0014879055 -0.0013281916 -0.00035992395 -128.35953 0 1009100 -128.35953 -128.35953 -0.00040218402 -0.00062945546 -0.0012759539 0.00069885731 -128.35953 0 1009127 -128.35953 -128.35953 6.802097e-05 0.002697188 -0.00062193217 -0.001871193 -128.35953 0 Loop time of 0.967935 on 1 procs for 600 steps with 116 atoms 91.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.359191917 -128.35953089 -128.35953089 Force two-norm initial, final = 0.257208 9.42235e-06 Force max component initial, final = 0.25149 7.57838e-06 Final line search alpha, max atom move = 1 7.57838e-06 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75469 | 0.75469 | 0.75469 | 0.0 | 77.97 Neigh | 0.080096 | 0.080096 | 0.080096 | 0.0 | 8.27 Comm | 0.034088 | 0.034088 | 0.034088 | 0.0 | 3.52 Output | 0.00017643 | 0.00017643 | 0.00017643 | 0.0 | 0.02 Modify | 0.00070024 | 0.00070024 | 0.00070024 | 0.0 | 0.07 Other | | 0.09819 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48247 ave 48247 max 48247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48247 Ave neighs/atom = 415.922 Neighbor list builds = 86 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1009127 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1009127 -128.38194 -128.38194 -43.664251 12.354679 0.24280627 -143.59024 -128.38194 0 1009200 -128.38279 -128.38279 0.81413504 0.50386972 1.8190504 0.11948503 -128.38279 0 1009300 -128.38282 -128.38282 1.4910914 2.7539303 0.099460383 1.6198835 -128.38282 0 1009400 -128.38283 -128.38283 -0.054243493 -0.0035176418 -0.019510109 -0.13970273 -128.38283 0 1009500 -128.38283 -128.38283 0.0053493582 0.0079375503 0.0027722803 0.005338244 -128.38283 0 1009572 -128.38283 -128.38283 0.00057205514 0.002429315 -0.0014352127 0.00072206313 -128.38283 0 Loop time of 1.42421 on 1 procs for 445 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.381938962 -128.382825635 -128.382825635 Force two-norm initial, final = 0.412541 2.20962e-05 Force max component initial, final = 0.403454 6.82446e-06 Final line search alpha, max atom move = 1 6.82446e-06 Iterations, force evaluations = 445 890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0143 | 1.0143 | 1.0143 | 0.0 | 71.22 Neigh | 0.18483 | 0.18483 | 0.18483 | 0.0 | 12.98 Comm | 0.071532 | 0.071532 | 0.071532 | 0.0 | 5.02 Output | 0.00010633 | 0.00010633 | 0.00010633 | 0.0 | 0.01 Modify | 0.00053859 | 0.00053859 | 0.00053859 | 0.0 | 0.04 Other | | 0.1529 | | | 10.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48199 ave 48199 max 48199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48199 Ave neighs/atom = 415.509 Neighbor list builds = 86 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1009572 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1009572 -128.41384 -128.41384 -62.840119 14.615048 -3.3464987 -199.78891 -128.41384 0 1009600 -128.41537 -128.41537 13.684985 -8.5962386 27.631911 22.019283 -128.41537 0 1009700 -128.41554 -128.41554 -1.6727311 -4.9364393 6.3362976 -6.4180517 -128.41554 0 1009800 -128.41556 -128.41556 0.52208693 0.3094157 1.427814 -0.17096886 -128.41556 0 1009900 -128.41556 -128.41556 -0.3867782 -0.84102626 0.43043548 -0.74974381 -128.41556 0 1010000 -128.41556 -128.41556 -0.18645129 0.028347599 -0.19915449 -0.38854698 -128.41556 0 1010100 -128.41556 -128.41556 -0.073828511 -0.10051033 -0.04674006 -0.074235143 -128.41556 0 1010200 -128.41556 -128.41556 -0.011304168 -0.02896231 0.012955478 -0.017905672 -128.41556 0 1010300 -128.41556 -128.41556 0.0036781844 -0.0026070729 0.0065800444 0.0070615817 -128.41556 0 1010400 -128.41556 -128.41556 2.3954451e-07 7.3524613e-07 2.0587832e-07 -2.2249092e-07 -128.41556 0 1010500 -128.41556 -128.41556 1.3892413e-08 1.2140059e-08 1.6876807e-08 1.2660372e-08 -128.41556 0 1010550 -128.41556 -128.41556 -9.6621436e-09 -6.5046945e-09 -1.6359782e-08 -6.121954e-09 -128.41556 0 Loop time of 2.83609 on 1 procs for 978 steps with 116 atoms 55.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.413839741 -128.415562607 -128.415562607 Force two-norm initial, final = 0.573248 5.76831e-11 Force max component initial, final = 0.561256 4.59481e-11 Final line search alpha, max atom move = 1 4.59481e-11 Iterations, force evaluations = 978 1956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0513 | 2.0513 | 2.0513 | 0.0 | 72.33 Neigh | 0.41096 | 0.41096 | 0.41096 | 0.0 | 14.49 Comm | 0.10694 | 0.10694 | 0.10694 | 0.0 | 3.77 Output | 0.00056696 | 0.00056696 | 0.00056696 | 0.0 | 0.02 Modify | 0.021294 | 0.021294 | 0.021294 | 0.0 | 0.75 Other | | 0.2451 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48167 ave 48167 max 48167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48167 Ave neighs/atom = 415.233 Neighbor list builds = 196 Dangerous builds = 126 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1010550 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1010550 -128.45537 -128.45537 -78.408152 18.5817 -1.7364143 -252.06974 -128.45537 0 1010600 -128.458 -128.458 -3.8835271 -3.9993386 -5.2867249 -2.3645178 -128.458 0 1010700 -128.45817 -128.45817 -12.190928 -6.2164485 -9.5312659 -20.825069 -128.45817 0 1010800 -128.45818 -128.45818 0.54775909 0.40342131 0.74592017 0.49393578 -128.45818 0 1010900 -128.45818 -128.45818 -0.032201652 -0.092762457 0.018746385 -0.022588883 -128.45818 0 1011000 -128.45818 -128.45818 0.085293154 0.083998432 0.07140779 0.10047324 -128.45818 0 1011100 -128.45818 -128.45818 0.0044547262 -0.0021736068 0.015182094 0.00035569154 -128.45818 0 1011200 -128.45818 -128.45818 0.0042654696 0.014002187 0.010820669 -0.012026447 -128.45818 0 1011300 -128.45818 -128.45818 5.7710217e-05 0.00020458043 0.00063981372 -0.0006712635 -128.45818 0 1011400 -128.45818 -128.45818 0.00013111703 0.00027191558 5.5237614e-05 6.6197904e-05 -128.45818 0 1011500 -128.45818 -128.45818 -9.2626e-06 -7.156313e-05 3.7259678e-05 6.5156516e-06 -128.45818 0 1011600 -128.45818 -128.45818 -1.3842694e-06 -5.0676525e-08 -1.3941233e-08 -4.0881904e-06 -128.45818 0 1011637 -128.45818 -128.45818 -7.3782524e-09 2.5301529e-07 -1.1315561e-07 -1.6199444e-07 -128.45818 0 Loop time of 2.24239 on 1 procs for 1087 steps with 116 atoms 72.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.455365675 -128.45817885 -128.45817885 Force two-norm initial, final = 0.723271 1.03794e-09 Force max component initial, final = 0.707943 7.10346e-10 Final line search alpha, max atom move = 1 7.10346e-10 Iterations, force evaluations = 1087 2174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6988 | 1.6988 | 1.6988 | 0.0 | 75.76 Neigh | 0.21966 | 0.21966 | 0.21966 | 0.0 | 9.80 Comm | 0.089925 | 0.089925 | 0.089925 | 0.0 | 4.01 Output | 0.00028086 | 0.00028086 | 0.00028086 | 0.0 | 0.01 Modify | 0.0011609 | 0.0011609 | 0.0011609 | 0.0 | 0.05 Other | | 0.2326 | | | 10.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48143 ave 48143 max 48143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48143 Ave neighs/atom = 415.026 Neighbor list builds = 148 Dangerous builds = 104 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1011637 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1011637 -128.50708 -128.50708 -95.634808 18.707819 -0.61120336 -305.00104 -128.50708 0 1011700 -128.51093 -128.51093 1.8935611 10.522603 7.6269868 -12.468906 -128.51093 0 1011800 -128.51127 -128.51127 -1.6639244 -3.6593449 0.53038296 -1.8628113 -128.51127 0 1011900 -128.51128 -128.51128 0.44748046 0.31133915 0.37979476 0.65130746 -128.51128 0 1012000 -128.51128 -128.51128 -0.16165014 -0.20380627 -0.026672515 -0.25447165 -128.51128 0 1012100 -128.51128 -128.51128 0.10372274 0.18102909 0.071355795 0.058783346 -128.51128 0 1012200 -128.51128 -128.51128 0.0010796888 0.00067274824 0.0016986093 0.0008677088 -128.51128 0 1012253 -128.51128 -128.51128 -0.011782051 -0.0028248085 -0.01574549 -0.016775855 -128.51128 0 Loop time of 1.5601 on 1 procs for 616 steps with 116 atoms 67.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.507078392 -128.511281319 -128.511281319 Force two-norm initial, final = 0.874351 6.54049e-05 Force max component initial, final = 0.856323 4.70999e-05 Final line search alpha, max atom move = 1 4.70999e-05 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0077 | 1.0077 | 1.0077 | 0.0 | 64.59 Neigh | 0.39812 | 0.39812 | 0.39812 | 0.0 | 25.52 Comm | 0.043401 | 0.043401 | 0.043401 | 0.0 | 2.78 Output | 0.00013876 | 0.00013876 | 0.00013876 | 0.0 | 0.01 Modify | 0.00075126 | 0.00075126 | 0.00075126 | 0.0 | 0.05 Other | | 0.11 | | | 7.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48231 ave 48231 max 48231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48231 Ave neighs/atom = 415.784 Neighbor list builds = 174 Dangerous builds = 125 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1012253 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1012253 -128.56957 -128.56957 -112.59978 18.340865 -0.22048781 -355.91971 -128.56957 0 1012300 -128.57506 -128.57506 -10.965337 -12.34784 -7.0061734 -13.541997 -128.57506 0 1012400 -128.57542 -128.57542 -4.0143293 -6.6137887 2.0369618 -7.4661611 -128.57542 0 1012500 -128.57544 -128.57544 0.012796454 -0.82942786 0.2039627 0.66385451 -128.57544 0 1012600 -128.57544 -128.57544 0.2173139 -0.0060737242 0.47622196 0.18179345 -128.57544 0 1012700 -128.57544 -128.57544 -0.11348438 -0.15294509 -0.019139224 -0.16836882 -128.57544 0 1012800 -128.57544 -128.57544 -0.02412939 -0.084373788 0.16650353 -0.15451791 -128.57544 0 1012900 -128.57544 -128.57544 -0.24384151 -0.25959387 -0.12792566 -0.344005 -128.57544 0 1013000 -128.57544 -128.57544 -0.066730823 -0.10642607 -0.093351207 -0.00041518906 -128.57544 0 1013100 -128.57544 -128.57544 -0.0149724 -0.021527898 -0.0031960394 -0.020193262 -128.57544 0 1013200 -128.57544 -128.57544 -7.1318958e-05 0.00024202101 0.00010655983 -0.00056253772 -128.57544 0 1013300 -128.57544 -128.57544 -3.1514004e-06 -2.2279689e-06 -8.0448693e-06 8.1863688e-07 -128.57544 0 1013400 -128.57544 -128.57544 5.3001133e-09 -2.1688238e-09 1.4497267e-08 3.5718965e-09 -128.57544 0 1013500 -128.57544 -128.57544 2.1106808e-09 2.9423238e-09 6.8159368e-10 2.708125e-09 -128.57544 0 1013506 -128.57544 -128.57544 1.9036339e-10 4.3996137e-10 -2.0847719e-10 3.3960599e-10 -128.57544 0 Loop time of 3.23489 on 1 procs for 1253 steps with 116 atoms 63.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.569572903 -128.575437238 -128.575437238 Force two-norm initial, final = 1.01979 2.28912e-12 Force max component initial, final = 0.998889 1.23412e-12 Final line search alpha, max atom move = 1 1.23412e-12 Iterations, force evaluations = 1253 2506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4489 | 2.4489 | 2.4489 | 0.0 | 75.70 Neigh | 0.29364 | 0.29364 | 0.29364 | 0.0 | 9.08 Comm | 0.14041 | 0.14041 | 0.14041 | 0.0 | 4.34 Output | 0.00032473 | 0.00032473 | 0.00032473 | 0.0 | 0.01 Modify | 0.0016429 | 0.0016429 | 0.0016429 | 0.0 | 0.05 Other | | 0.35 | | | 10.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48303 ave 48303 max 48303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48303 Ave neighs/atom = 416.405 Neighbor list builds = 179 Dangerous builds = 118 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1013506 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1013506 -128.64331 -128.64331 -130.47364 13.618748 0.31758909 -405.35725 -128.64331 0 1013600 -128.65103 -128.65103 -1.4242883 -0.85843647 -0.090082278 -3.3243462 -128.65103 0 1013700 -128.65109 -128.65109 -0.24631266 -0.060065831 -0.48852033 -0.19035182 -128.65109 0 1013800 -128.65109 -128.65109 -0.43144507 -0.67180318 -0.52394709 -0.09858493 -128.65109 0 1013900 -128.65109 -128.65109 0.23457257 0.13594005 0.34754603 0.22023162 -128.65109 0 1014000 -128.65109 -128.65109 -0.029976613 -0.059562854 0.0085006344 -0.038867621 -128.65109 0 1014100 -128.65109 -128.65109 -0.015268259 0.0062028582 -0.029630359 -0.022377277 -128.65109 0 1014179 -128.65109 -128.65109 0.0044094785 0.016180177 0.0073796951 -0.010331437 -128.65109 0 Loop time of 1.33968 on 1 procs for 673 steps with 116 atoms 88.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.643310635 -128.651092427 -128.651092427 Force two-norm initial, final = 1.16052 5.80941e-05 Force max component initial, final = 1.13711 4.53619e-05 Final line search alpha, max atom move = 1 4.53619e-05 Iterations, force evaluations = 673 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0011 | 1.0011 | 1.0011 | 0.0 | 74.73 Neigh | 0.15191 | 0.15191 | 0.15191 | 0.0 | 11.34 Comm | 0.056384 | 0.056384 | 0.056384 | 0.0 | 4.21 Output | 0.00021291 | 0.00021291 | 0.00021291 | 0.0 | 0.02 Modify | 0.00097656 | 0.00097656 | 0.00097656 | 0.0 | 0.07 Other | | 0.1291 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48343 ave 48343 max 48343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48343 Ave neighs/atom = 416.75 Neighbor list builds = 140 Dangerous builds = 98 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1014179 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1014179 -128.72847 -128.72847 -148.33844 6.0935307 2.5903652 -453.69921 -128.72847 0 1014200 -128.737 -128.737 -96.744014 -130.17917 -24.69193 -135.36094 -128.737 0 1014300 -128.73824 -128.73824 13.893784 4.5673044 -6.2362409 43.350288 -128.73824 0 1014400 -128.73834 -128.73834 -0.30516748 -0.28174966 -0.22203578 -0.41171699 -128.73834 0 1014500 -128.73835 -128.73835 0.35792611 -0.26876069 0.39462338 0.94791565 -128.73835 0 1014600 -128.73835 -128.73835 0.010946483 -0.00063045512 0.059065018 -0.025595114 -128.73835 0 1014603 -128.73835 -128.73835 0.040625712 0.05802341 0.034043422 0.029810304 -128.73835 0 Loop time of 1.16456 on 1 procs for 424 steps with 116 atoms 71.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.728474786 -128.738347593 -128.738347593 Force two-norm initial, final = 1.29794 0.000207625 Force max component initial, final = 1.27205 0.000162573 Final line search alpha, max atom move = 1 0.000162573 Iterations, force evaluations = 424 848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69894 | 0.69894 | 0.69894 | 0.0 | 60.02 Neigh | 0.35655 | 0.35655 | 0.35655 | 0.0 | 30.62 Comm | 0.035388 | 0.035388 | 0.035388 | 0.0 | 3.04 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.01 Modify | 0.00057173 | 0.00057173 | 0.00057173 | 0.0 | 0.05 Other | | 0.07295 | | | 6.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48319 ave 48319 max 48319 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48319 Ave neighs/atom = 416.543 Neighbor list builds = 170 Dangerous builds = 115 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1014603 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1014603 -128.82454 -128.82454 -161.28019 -4.1045477 6.5932842 -486.32932 -128.82454 0 1014700 -128.83618 -128.83618 1.497437 1.5656004 0.61051342 2.3161971 -128.83618 0 1014800 -128.8363 -128.8363 -1.09224 -1.5982358 -0.43817468 -1.2403096 -128.8363 0 1014900 -128.8363 -128.8363 -0.46994754 -0.53498878 -0.0011561038 -0.87369774 -128.8363 0 1015000 -128.8363 -128.8363 -0.24071837 -0.056724474 -0.17860499 -0.48682565 -128.8363 0 1015100 -128.8363 -128.8363 0.0029244533 -0.026343359 0.044657763 -0.009541044 -128.8363 0 1015200 -128.8363 -128.8363 0.00016863334 -0.0036893531 0.0015656795 0.0026295737 -128.8363 0 Loop time of 1.30102 on 1 procs for 597 steps with 116 atoms 80.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.824536279 -128.836300782 -128.836300782 Force two-norm initial, final = 1.39179 1.34933e-05 Force max component initial, final = 1.36274 1.03304e-05 Final line search alpha, max atom move = 1 1.03304e-05 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97964 | 0.97964 | 0.97964 | 0.0 | 75.30 Neigh | 0.15034 | 0.15034 | 0.15034 | 0.0 | 11.56 Comm | 0.05815 | 0.05815 | 0.05815 | 0.0 | 4.47 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.01 Modify | 0.00073409 | 0.00073409 | 0.00073409 | 0.0 | 0.06 Other | | 0.112 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48395 ave 48395 max 48395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48395 Ave neighs/atom = 417.198 Neighbor list builds = 142 Dangerous builds = 98 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1015200 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1015200 -128.92927 -128.92927 -171.58181 -19.92201 13.257113 -508.08054 -128.92927 0 1015300 -128.9422 -128.9422 -1.1215477 -1.660774 0.13880911 -1.8426782 -128.9422 0 1015400 -128.94242 -128.94242 -1.9169081 0.6128094 -6.0708902 -0.29264345 -128.94242 0 1015500 -128.94242 -128.94242 0.01511255 0.014333299 0.56208017 -0.53107582 -128.94242 0 1015600 -128.94243 -128.94243 -1.0490774 -0.090287007 -1.150822 -1.9061231 -128.94243 0 1015700 -128.94243 -128.94243 0.014472638 0.032800121 0.030175351 -0.01955756 -128.94243 0 1015800 -128.94243 -128.94243 -0.02997861 -0.082212819 0.011475973 -0.019198985 -128.94243 0 1015900 -128.94243 -128.94243 -0.0083456836 -0.015988884 -0.0032849917 -0.0057631753 -128.94243 0 1016000 -128.94243 -128.94243 2.6325189e-06 2.8298457e-06 2.4488697e-06 2.6188413e-06 -128.94243 0 1016100 -128.94243 -128.94243 3.5330743e-08 3.6438546e-08 1.8727552e-09 6.7680927e-08 -128.94243 0 1016105 -128.94243 -128.94243 2.7728348e-09 5.6965376e-08 -3.0907785e-08 -1.7739086e-08 -128.94243 0 Loop time of 1.65999 on 1 procs for 905 steps with 116 atoms 89.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.929269517 -128.942425776 -128.942425776 Force two-norm initial, final = 1.45551 1.92642e-10 Force max component initial, final = 1.42281 1.59403e-10 Final line search alpha, max atom move = 1 1.59403e-10 Iterations, force evaluations = 905 1810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2648 | 1.2648 | 1.2648 | 0.0 | 76.19 Neigh | 0.14612 | 0.14612 | 0.14612 | 0.0 | 8.80 Comm | 0.058936 | 0.058936 | 0.058936 | 0.0 | 3.55 Output | 0.00028372 | 0.00028372 | 0.00028372 | 0.0 | 0.02 Modify | 0.0010951 | 0.0010951 | 0.0010951 | 0.0 | 0.07 Other | | 0.1888 | | | 11.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48395 ave 48395 max 48395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48395 Ave neighs/atom = 417.198 Neighbor list builds = 147 Dangerous builds = 103 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1016105 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1016105 -129.03819 -129.03819 -175.83892 -41.083486 21.464446 -507.89773 -129.03819 0 1016200 -129.05132 -129.05132 3.8340674 11.879643 -4.8049708 4.4275304 -129.05132 0 1016300 -129.05155 -129.05155 0.062653936 0.11993834 -0.021370627 0.089394093 -129.05155 0 1016400 -129.05155 -129.05155 -0.024599915 -0.014163892 -0.019164853 -0.040471 -129.05155 0 1016500 -129.05155 -129.05155 -0.047362333 0.10996598 0.041251531 -0.29330451 -129.05155 0 1016600 -129.05155 -129.05155 -0.0020977682 -0.00086393082 -0.0026119662 -0.0028174077 -129.05155 0 1016700 -129.05155 -129.05155 -0.00041054587 6.2178877e-05 -0.00011151454 -0.0011823019 -129.05155 0 1016800 -129.05155 -129.05155 -0.00071710051 0.00015152815 -0.00013015382 -0.0021726759 -129.05155 0 1016900 -129.05155 -129.05155 -8.5157183e-06 6.974442e-07 -1.769527e-05 -8.5493292e-06 -129.05155 0 1017000 -129.05155 -129.05155 1.0509369e-09 1.2848237e-09 -4.6536263e-09 6.5216133e-09 -129.05155 0 1017021 -129.05155 -129.05155 3.0587565e-10 5.8533252e-11 -5.6833568e-10 1.4274294e-09 -129.05155 0 Loop time of 1.89975 on 1 procs for 916 steps with 116 atoms 76.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.038190247 -129.051553811 -129.051553811 Force two-norm initial, final = 1.45925 8.2226e-12 Force max component initial, final = 1.42139 3.99516e-12 Final line search alpha, max atom move = 1 3.99516e-12 Iterations, force evaluations = 916 1832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4695 | 1.4695 | 1.4695 | 0.0 | 77.35 Neigh | 0.16143 | 0.16143 | 0.16143 | 0.0 | 8.50 Comm | 0.057825 | 0.057825 | 0.057825 | 0.0 | 3.04 Output | 0.00023007 | 0.00023007 | 0.00023007 | 0.0 | 0.01 Modify | 0.0011292 | 0.0011292 | 0.0011292 | 0.0 | 0.06 Other | | 0.2097 | | | 11.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48465 ave 48465 max 48465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48465 Ave neighs/atom = 417.802 Neighbor list builds = 156 Dangerous builds = 105 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1017021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1017021 -129.14319 -129.14319 -164.79853 -65.997705 40.327542 -468.72543 -129.14319 0 1017100 -129.15445 -129.15445 -2.22927 -2.284718 -3.2469873 -1.1561046 -129.15445 0 1017200 -129.15485 -129.15485 1.2152284 0.91947621 1.3702673 1.3559418 -129.15485 0 1017300 -129.15486 -129.15486 -0.093203666 -0.38938597 0.0026173147 0.10715766 -129.15486 0 1017400 -129.15486 -129.15486 -0.38148291 -0.32624913 -1.476693 0.65849343 -129.15486 0 1017500 -129.15486 -129.15486 0.017115652 0.010762228 0.0290395 0.011545229 -129.15486 0 1017600 -129.15486 -129.15486 0.017273842 0.036940298 -0.030721955 0.045603184 -129.15486 0 1017700 -129.15486 -129.15486 0.011493394 -0.0084518765 0.10977316 -0.066841098 -129.15486 0 1017800 -129.15486 -129.15486 0.0012750095 0.0073329911 -0.00087883246 -0.0026291301 -129.15486 0 1017900 -129.15486 -129.15486 0.00091501104 0.0025191064 -7.5630114e-06 0.0002334897 -129.15486 0 1017930 -129.15486 -129.15486 0.00015075807 4.6888572e-05 0.00017642033 0.0002289653 -129.15486 0 Loop time of 2.10555 on 1 procs for 909 steps with 116 atoms 72.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.143193217 -129.154857919 -129.154857919 Force two-norm initial, final = 1.35913 1.55518e-06 Force max component initial, final = 1.31096 6.40459e-07 Final line search alpha, max atom move = 1 6.40459e-07 Iterations, force evaluations = 909 1818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4923 | 1.4923 | 1.4923 | 0.0 | 70.87 Neigh | 0.26979 | 0.26979 | 0.26979 | 0.0 | 12.81 Comm | 0.12037 | 0.12037 | 0.12037 | 0.0 | 5.72 Output | 0.00023985 | 0.00023985 | 0.00023985 | 0.0 | 0.01 Modify | 0.001066 | 0.001066 | 0.001066 | 0.0 | 0.05 Other | | 0.2218 | | | 10.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48513 ave 48513 max 48513 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48513 Ave neighs/atom = 418.216 Neighbor list builds = 207 Dangerous builds = 141 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1017930 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1017930 -129.23259 -129.23259 -141.311 -94.011625 60.546794 -390.46817 -129.23259 0 1018000 -129.24004 -129.24004 10.039015 16.296672 -0.14918475 13.969557 -129.24004 0 1018100 -129.24045 -129.24045 0.54829852 0.67931747 -1.0664731 2.0320511 -129.24045 0 1018200 -129.24049 -129.24049 0.0043263851 0.04873544 0.04204844 -0.077804725 -129.24049 0 1018300 -129.24049 -129.24049 0.19645414 0.46871022 0.31178736 -0.19113515 -129.24049 0 1018400 -129.2405 -129.2405 -0.0054580384 0.0025447276 -0.02132224 0.0024033974 -129.2405 0 1018500 -129.2405 -129.2405 -0.015835115 0.0021545161 -0.035760644 -0.013899217 -129.2405 0 1018600 -129.2405 -129.2405 -0.0023512191 -0.0033437785 -0.00052424691 -0.003185632 -129.2405 0 1018700 -129.2405 -129.2405 0.0011215107 0.0011597075 0.0010144658 0.0011903587 -129.2405 0 1018800 -129.2405 -129.2405 -8.6847528e-06 -5.0058824e-06 -1.2662123e-05 -8.3862529e-06 -129.2405 0 1018900 -129.2405 -129.2405 -9.612308e-09 4.7361551e-08 -8.6960071e-08 1.0761595e-08 -129.2405 0 1018976 -129.2405 -129.2405 -1.6627414e-08 -8.9944466e-09 -2.235672e-08 -1.8531076e-08 -129.2405 0 Loop time of 2.71948 on 1 procs for 1046 steps with 116 atoms 63.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.232591171 -129.240495144 -129.240495144 Force two-norm initial, final = 1.1603 8.55914e-11 Force max component initial, final = 1.09147 6.24578e-11 Final line search alpha, max atom move = 1 6.24578e-11 Iterations, force evaluations = 1046 2092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1394 | 2.1394 | 2.1394 | 0.0 | 78.67 Neigh | 0.19527 | 0.19527 | 0.19527 | 0.0 | 7.18 Comm | 0.084947 | 0.084947 | 0.084947 | 0.0 | 3.12 Output | 0.00026035 | 0.00026035 | 0.00026035 | 0.0 | 0.01 Modify | 0.0013618 | 0.0013618 | 0.0013618 | 0.0 | 0.05 Other | | 0.2982 | | | 10.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48553 ave 48553 max 48553 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48553 Ave neighs/atom = 418.56 Neighbor list builds = 181 Dangerous builds = 126 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1018976 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1018976 -129.29331 -129.29331 -98.451945 -123.53046 88.078809 -259.90418 -129.29331 0 1019000 -129.29635 -129.29635 -61.080527 -63.321072 -88.843798 -31.076709 -129.29635 0 1019100 -129.29675 -129.29675 0.30930798 5.1089355 -11.862768 7.681756 -129.29675 0 1019200 -129.29677 -129.29677 0.21824198 -0.11436062 0.9392483 -0.17016175 -129.29677 0 1019300 -129.29677 -129.29677 -0.19708041 -0.63941074 -0.17980328 0.22797279 -129.29677 0 1019400 -129.29677 -129.29677 0.020890897 0.023043598 0.013871036 0.025758056 -129.29677 0 1019500 -129.29677 -129.29677 0.0050584584 0.010913427 0.012292661 -0.008030713 -129.29677 0 1019600 -129.29677 -129.29677 0.00465818 0.007818509 0.0024476564 0.0037083745 -129.29677 0 1019700 -129.29677 -129.29677 -2.9675597e-06 -0.0010145802 0.0011788877 -0.0001732102 -129.29677 0 1019786 -129.29677 -129.29677 -2.7631328e-08 -7.1978321e-07 1.4248505e-07 4.9440417e-07 -129.29677 0 Loop time of 2.12246 on 1 procs for 810 steps with 116 atoms 59.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.293311893 -129.296771522 -129.296771522 Force two-norm initial, final = 0.856031 3.99279e-09 Force max component initial, final = 0.726189 2.01084e-09 Final line search alpha, max atom move = 1 2.01084e-09 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5433 | 1.5433 | 1.5433 | 0.0 | 72.71 Neigh | 0.29474 | 0.29474 | 0.29474 | 0.0 | 13.89 Comm | 0.077471 | 0.077471 | 0.077471 | 0.0 | 3.65 Output | 0.00022292 | 0.00022292 | 0.00022292 | 0.0 | 0.01 Modify | 0.0010128 | 0.0010128 | 0.0010128 | 0.0 | 0.05 Other | | 0.2058 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48537 ave 48537 max 48537 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48537 Ave neighs/atom = 418.422 Neighbor list builds = 117 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1019786 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1019786 -129.31711 -129.31711 -35.800507 -126.98871 115.22668 -95.639485 -129.31711 0 1019800 -129.31756 -129.31756 4.6773212 1.8714422 8.0392213 4.1213002 -129.31756 0 1019900 -129.31765 -129.31765 2.3901515 3.1129334 3.1016834 0.9558376 -129.31765 0 1020000 -129.31765 -129.31765 -0.27009235 -0.42901132 -0.033694873 -0.34757086 -129.31765 0 1020100 -129.31765 -129.31765 0.2926219 0.16279316 0.36453042 0.35054211 -129.31765 0 1020200 -129.31765 -129.31765 -0.0062264085 0.0042286708 -0.023102498 0.00019460122 -129.31765 0 1020300 -129.31765 -129.31765 -0.00046208362 -0.00088830068 0.0061195708 -0.0066175209 -129.31765 0 1020400 -129.31765 -129.31765 -0.0017499028 -0.016342729 0.015982173 -0.0048891521 -129.31765 0 1020447 -129.31765 -129.31765 0.0033763117 0.0073269481 0.011809817 -0.0090078304 -129.31765 0 Loop time of 1.18189 on 1 procs for 661 steps with 116 atoms 81.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.317108257 -129.317651917 -129.317651917 Force two-norm initial, final = 0.551782 5.05908e-05 Force max component initial, final = 0.354714 3.2976e-05 Final line search alpha, max atom move = 1 3.2976e-05 Iterations, force evaluations = 661 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88289 | 0.88289 | 0.88289 | 0.0 | 74.70 Neigh | 0.128 | 0.128 | 0.128 | 0.0 | 10.83 Comm | 0.03733 | 0.03733 | 0.03733 | 0.0 | 3.16 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.02 Modify | 0.0007689 | 0.0007689 | 0.0007689 | 0.0 | 0.07 Other | | 0.1327 | | | 11.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48537 ave 48537 max 48537 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48537 Ave neighs/atom = 418.422 Neighbor list builds = 86 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1020447 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1020447 -129.30624 -129.30624 19.914617 -125.85563 131.72235 53.877129 -129.30624 0 1020500 -129.30647 -129.30647 -1.3784782 -2.4929542 -2.9529824 1.3105022 -129.30647 0 1020600 -129.30648 -129.30648 0.031949194 0.024537904 0.069271255 0.0020384231 -129.30648 0 1020700 -129.30648 -129.30648 0.01238728 -0.034027398 -0.068348405 0.13953764 -129.30648 0 1020800 -129.30648 -129.30648 0.016026907 0.051140584 -0.11617439 0.11311452 -129.30648 0 1020900 -129.30648 -129.30648 -0.019820245 -0.021333405 -0.016673886 -0.021453443 -129.30648 0 1021000 -129.30648 -129.30648 -0.00025822598 1.8411166e-05 -0.00098862973 0.00019554062 -129.30648 0 1021100 -129.30648 -129.30648 -1.0930504e-05 5.235313e-06 0.00031858173 -0.00035660855 -129.30648 0 1021200 -129.30648 -129.30648 -5.4005284e-09 -4.5220273e-06 -2.7270493e-06 7.232875e-06 -129.30648 0 1021292 -129.30648 -129.30648 -1.5180459e-08 3.3249472e-09 -4.2360605e-08 -6.5057187e-09 -129.30648 0 Loop time of 1.89517 on 1 procs for 845 steps with 116 atoms 67.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.306241725 -129.306475552 -129.306475552 Force two-norm initial, final = 0.531726 1.20378e-10 Force max component initial, final = 0.3679 1.18289e-10 Final line search alpha, max atom move = 1 1.18289e-10 Iterations, force evaluations = 845 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5194 | 1.5194 | 1.5194 | 0.0 | 80.17 Neigh | 0.06348 | 0.06348 | 0.06348 | 0.0 | 3.35 Comm | 0.096876 | 0.096876 | 0.096876 | 0.0 | 5.11 Output | 0.00022578 | 0.00022578 | 0.00022578 | 0.0 | 0.01 Modify | 0.00109 | 0.00109 | 0.00109 | 0.0 | 0.06 Other | | 0.2141 | | | 11.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48537 ave 48537 max 48537 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48537 Ave neighs/atom = 418.422 Neighbor list builds = 42 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1021292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1021292 -129.27215 -129.27215 60.826937 -113.5246 134.93936 161.06605 -129.27215 0 1021300 -129.27306 -129.27306 -6.7057173 3.3376577 -17.033374 -6.4214357 -129.27306 0 1021400 -129.27342 -129.27342 7.7252532 3.2206697 13.391741 6.5633492 -129.27342 0 1021500 -129.27343 -129.27343 0.013953529 -0.027233233 -0.0052912722 0.074385094 -129.27343 0 1021600 -129.27343 -129.27343 -0.01535278 -0.0039787096 -0.029881713 -0.012197918 -129.27343 0 1021700 -129.27343 -129.27343 0.0074217922 0.0016132286 0.0051123739 0.015539774 -129.27343 0 1021800 -129.27343 -129.27343 -7.3777206e-05 -5.6257551e-05 0.00033851712 -0.00050359118 -129.27343 0 1021900 -129.27343 -129.27343 1.0368565e-05 -0.00015503514 9.8279257e-05 8.7861582e-05 -129.27343 0 1021961 -129.27343 -129.27343 3.8141638e-07 7.8182664e-07 5.198721e-07 -1.5744962e-07 -129.27343 0 Loop time of 1.69763 on 1 procs for 669 steps with 116 atoms 65.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.27214699 -129.273430838 -129.273430838 Force two-norm initial, final = 0.674882 3.05073e-09 Force max component initial, final = 0.44988 2.18465e-09 Final line search alpha, max atom move = 1 2.18465e-09 Iterations, force evaluations = 669 1338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.396 | 1.396 | 1.396 | 0.0 | 82.23 Neigh | 0.10133 | 0.10133 | 0.10133 | 0.0 | 5.97 Comm | 0.055657 | 0.055657 | 0.055657 | 0.0 | 3.28 Output | 0.00026703 | 0.00026703 | 0.00026703 | 0.0 | 0.02 Modify | 0.00086212 | 0.00086212 | 0.00086212 | 0.0 | 0.05 Other | | 0.1435 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48545 ave 48545 max 48545 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48545 Ave neighs/atom = 418.491 Neighbor list builds = 100 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1021961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1021961 -129.22799 -129.22799 85.330421 -91.970642 128.23204 219.72987 -129.22799 0 1022000 -129.23004 -129.23004 -11.299364 -5.9644371 -17.027541 -10.906114 -129.23004 0 1022100 -129.23016 -129.23016 -0.83829381 3.0587462 -0.53993282 -5.0336949 -129.23016 0 1022200 -129.23016 -129.23016 0.039831524 0.2780733 -0.089018752 -0.069559975 -129.23016 0 1022300 -129.23016 -129.23016 -0.0041745109 0.025998441 -0.073527011 0.035005037 -129.23016 0 1022400 -129.23016 -129.23016 -0.00061460767 -0.00031682095 -0.00047436393 -0.0010526381 -129.23016 0 1022500 -129.23016 -129.23016 -0.00057684019 -0.00064161285 -0.00056914547 -0.00051976226 -129.23016 0 1022600 -129.23016 -129.23016 -2.972639e-06 -6.8845293e-06 -8.5836524e-06 6.5502647e-06 -129.23016 0 1022700 -129.23016 -129.23016 6.6903207e-10 -4.9480903e-09 2.328294e-08 -1.6327753e-08 -129.23016 0 1022770 -129.23016 -129.23016 -9.333275e-10 1.4626459e-09 -2.8440642e-09 -1.4185642e-09 -129.23016 0 Loop time of 1.28803 on 1 procs for 809 steps with 116 atoms 90.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.22798632 -129.230162138 -129.230162138 Force two-norm initial, final = 0.767907 1.08641e-11 Force max component initial, final = 0.613835 7.94579e-12 Final line search alpha, max atom move = 1 7.94579e-12 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0024 | 1.0024 | 1.0024 | 0.0 | 77.82 Neigh | 0.10917 | 0.10917 | 0.10917 | 0.0 | 8.48 Comm | 0.044168 | 0.044168 | 0.044168 | 0.0 | 3.43 Output | 0.00021124 | 0.00021124 | 0.00021124 | 0.0 | 0.02 Modify | 0.00088453 | 0.00088453 | 0.00088453 | 0.0 | 0.07 Other | | 0.1312 | | | 10.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48513 ave 48513 max 48513 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48513 Ave neighs/atom = 418.216 Neighbor list builds = 66 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1022770 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1022770 -129.18348 -129.18348 88.759473 -76.207918 110.60424 231.8821 -129.18348 0 1022800 -129.18551 -129.18551 0.8396659 -23.988092 9.0207345 17.486356 -129.18551 0 1022900 -129.18579 -129.18579 -4.0081001 -6.872089 -0.42617682 -4.7260344 -129.18579 0 1023000 -129.1858 -129.1858 0.43719381 -0.057957758 0.55289356 0.81664564 -129.1858 0 1023100 -129.1858 -129.1858 -0.22397401 -0.61698054 -0.26376679 0.20882531 -129.1858 0 1023200 -129.1858 -129.1858 0.014032838 -0.03277081 0.051931542 0.022937781 -129.1858 0 1023300 -129.1858 -129.1858 0.056935505 0.05485384 0.067730254 0.048222419 -129.1858 0 1023400 -129.1858 -129.1858 -0.033033485 -0.06083363 -0.0030460374 -0.035220789 -129.1858 0 1023500 -129.1858 -129.1858 -0.0026386193 -0.0042165255 -0.0010344651 -0.0026648673 -129.1858 0 1023600 -129.1858 -129.1858 -6.2133498e-05 -7.1299637e-05 -6.0300479e-05 -5.4800377e-05 -129.1858 0 1023667 -129.1858 -129.1858 3.214321e-08 5.9088715e-08 1.051554e-08 2.6825374e-08 -129.1858 0 Loop time of 2.19356 on 1 procs for 897 steps with 116 atoms 60.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.183480927 -129.185796145 -129.185796145 Force two-norm initial, final = 0.761841 5.20814e-10 Force max component initial, final = 0.647929 1.6517e-10 Final line search alpha, max atom move = 1 1.6517e-10 Iterations, force evaluations = 897 1794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.715 | 1.715 | 1.715 | 0.0 | 78.18 Neigh | 0.1924 | 0.1924 | 0.1924 | 0.0 | 8.77 Comm | 0.10811 | 0.10811 | 0.10811 | 0.0 | 4.93 Output | 0.00022769 | 0.00022769 | 0.00022769 | 0.0 | 0.01 Modify | 0.001054 | 0.001054 | 0.001054 | 0.0 | 0.05 Other | | 0.1768 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48489 ave 48489 max 48489 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48489 Ave neighs/atom = 418.009 Neighbor list builds = 96 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1023667 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1023667 -129.14445 -129.14445 75.055266 -60.48002 86.222313 199.4235 -129.14445 0 1023700 -129.14605 -129.14605 -7.7587445 0.95123772 -15.52432 -8.7031509 -129.14605 0 1023800 -129.14623 -129.14623 -1.143381 -7.3448496 1.9347236 1.9799831 -129.14623 0 1023900 -129.14624 -129.14624 0.071602337 -0.029062883 0.30885043 -0.064980538 -129.14624 0 1024000 -129.14624 -129.14624 0.1393745 0.11185994 0.44955253 -0.14328896 -129.14624 0 1024100 -129.14624 -129.14624 0.026978001 0.038495776 0.03529188 0.0071463488 -129.14624 0 1024200 -129.14624 -129.14624 0.0092806754 0.011920144 0.01052013 0.0054017522 -129.14624 0 1024300 -129.14624 -129.14624 0.00040813582 0.00078456642 0.0061308785 -0.0056910375 -129.14624 0 1024400 -129.14624 -129.14624 0.00017095906 0.00018747404 0.00015773352 0.00016766963 -129.14624 0 1024500 -129.14624 -129.14624 4.019377e-09 -3.7472095e-08 3.7764531e-08 1.1765695e-08 -129.14624 0 1024527 -129.14624 -129.14624 1.6407586e-09 2.5324569e-09 -1.3907767e-09 3.7805955e-09 -129.14624 0 Loop time of 1.40581 on 1 procs for 860 steps with 116 atoms 89.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.144448072 -129.146239436 -129.146239436 Force two-norm initial, final = 0.642514 1.54595e-11 Force max component initial, final = 0.557367 1.05659e-11 Final line search alpha, max atom move = 1 1.05659e-11 Iterations, force evaluations = 860 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1132 | 1.1132 | 1.1132 | 0.0 | 79.19 Neigh | 0.088658 | 0.088658 | 0.088658 | 0.0 | 6.31 Comm | 0.047711 | 0.047711 | 0.047711 | 0.0 | 3.39 Output | 0.00024486 | 0.00024486 | 0.00024486 | 0.0 | 0.02 Modify | 0.0010149 | 0.0010149 | 0.0010149 | 0.0 | 0.07 Other | | 0.155 | | | 11.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48489 ave 48489 max 48489 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48489 Ave neighs/atom = 418.009 Neighbor list builds = 100 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1024527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1024527 -129.11379 -129.11379 59.348448 -43.322685 63.554796 157.81323 -129.11379 0 1024600 -129.11488 -129.11488 1.5603874 -0.32959637 2.962707 2.0480514 -129.11488 0 1024700 -129.11491 -129.11491 -0.23649175 -0.13889738 2.6742533 -3.2448312 -129.11491 0 1024800 -129.11491 -129.11491 -0.20941145 -0.57988729 -0.16321435 0.11486727 -129.11491 0 1024900 -129.11491 -129.11491 -0.0085860604 0.007552156 0.022846101 -0.056156438 -129.11491 0 1025000 -129.11491 -129.11491 -0.0012441792 -0.0020979081 -0.0016824833 4.7853795e-05 -129.11491 0 1025100 -129.11491 -129.11491 -0.0029087081 -0.0065961871 -0.0030976623 0.00096772519 -129.11491 0 1025200 -129.11491 -129.11491 -4.9891883e-06 -2.6550573e-05 -5.6491607e-05 6.8074616e-05 -129.11491 0 1025299 -129.11491 -129.11491 -6.4543903e-08 -1.1916879e-06 1.5521942e-06 -5.5413802e-07 -129.11491 0 Loop time of 1.62723 on 1 procs for 772 steps with 116 atoms 71.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -129.113789371 -129.114913598 -129.114913598 Force two-norm initial, final = 0.500462 1.49562e-08 Force max component initial, final = 0.441162 4.33969e-09 Final line search alpha, max atom move = 0.5 2.16984e-09 Iterations, force evaluations = 772 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2762 | 1.2762 | 1.2762 | 0.0 | 78.43 Neigh | 0.082626 | 0.082626 | 0.082626 | 0.0 | 5.08 Comm | 0.073282 | 0.073282 | 0.073282 | 0.0 | 4.50 Output | 0.00020075 | 0.00020075 | 0.00020075 | 0.0 | 0.01 Modify | 0.00094819 | 0.00094819 | 0.00094819 | 0.0 | 0.06 Other | | 0.194 | | | 11.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48497 ave 48497 max 48497 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48497 Ave neighs/atom = 418.078 Neighbor list builds = 92 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1025299 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1025299 -129.09334 -129.09334 41.696854 -25.984258 42.67156 108.40326 -129.09334 0 1025300 -129.09337 -129.09337 -25.012638 -39.752622 -19.009461 -16.275831 -129.09337 0 1025400 -129.09386 -129.09386 -0.77703463 -0.9659937 -0.54004218 -0.82506801 -129.09386 0 1025500 -129.09386 -129.09386 0.17374656 0.1001097 -0.078561101 0.49969107 -129.09386 0 1025600 -129.09386 -129.09386 0.033849299 -0.0035405549 0.075930104 0.029158347 -129.09386 0 1025700 -129.09386 -129.09386 -0.0065175049 0.0086058446 -0.010994887 -0.017163472 -129.09386 0 1025800 -129.09386 -129.09386 -0.00026776986 0.001014272 -0.0023053126 0.00048773098 -129.09386 0 1025900 -129.09386 -129.09386 7.2602494e-06 1.4119895e-05 -2.5428618e-06 1.0203716e-05 -129.09386 0 1026000 -129.09386 -129.09386 -5.9881018e-10 3.6198928e-09 2.7285817e-09 -8.1449051e-09 -129.09386 0 1026056 -129.09386 -129.09386 1.72034e-09 3.0142543e-09 -3.6177102e-11 2.1829428e-09 -129.09386 0 Loop time of 1.44928 on 1 procs for 757 steps with 116 atoms 82.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.093340495 -129.093859908 -129.093859908 Force two-norm initial, final = 0.340156 1.16831e-11 Force max component initial, final = 0.303089 8.42899e-12 Final line search alpha, max atom move = 1 8.42899e-12 Iterations, force evaluations = 757 1514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0533 | 1.0533 | 1.0533 | 0.0 | 72.68 Neigh | 0.16709 | 0.16709 | 0.16709 | 0.0 | 11.53 Comm | 0.073723 | 0.073723 | 0.073723 | 0.0 | 5.09 Output | 0.00020766 | 0.00020766 | 0.00020766 | 0.0 | 0.01 Modify | 0.00091815 | 0.00091815 | 0.00091815 | 0.0 | 0.06 Other | | 0.154 | | | 10.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48537 ave 48537 max 48537 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48537 Ave neighs/atom = 418.422 Neighbor list builds = 74 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1026056 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1026056 -129.08389 -129.08389 17.93117 -13.940548 18.397333 49.336725 -129.08389 0 1026100 -129.08399 -129.08399 -0.29722283 0.20693291 0.3333837 -1.4319851 -129.08399 0 1026200 -129.084 -129.084 0.064477612 -0.0096647047 -0.033340702 0.23643824 -129.084 0 1026300 -129.084 -129.084 -0.026798843 -0.12131348 -0.028958621 0.069875568 -129.084 0 1026400 -129.084 -129.084 -0.082499539 -0.10028205 0.079088809 -0.22630538 -129.084 0 1026500 -129.084 -129.084 -0.0064996786 0.0053433199 -0.036000914 0.011158559 -129.084 0 1026600 -129.084 -129.084 -0.0052104547 -0.008732403 -0.0025517481 -0.004347213 -129.084 0 1026700 -129.084 -129.084 -9.4459197e-06 2.0459128e-06 -2.9521615e-05 -8.6205743e-07 -129.084 0 1026800 -129.084 -129.084 -1.9334582e-08 5.7865546e-06 6.7601076e-06 -1.2604666e-05 -129.084 0 1026849 -129.084 -129.084 -4.2386845e-09 1.2440423e-08 -6.1831585e-09 -1.8973318e-08 -129.084 0 Loop time of 1.3506 on 1 procs for 793 steps with 116 atoms 92.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.083889245 -129.084002699 -129.084002699 Force two-norm initial, final = 0.155389 8.91692e-11 Force max component initial, final = 0.137959 5.30541e-11 Final line search alpha, max atom move = 1 5.30541e-11 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0878 | 1.0878 | 1.0878 | 0.0 | 80.54 Neigh | 0.062607 | 0.062607 | 0.062607 | 0.0 | 4.64 Comm | 0.047354 | 0.047354 | 0.047354 | 0.0 | 3.51 Output | 0.00028348 | 0.00028348 | 0.00028348 | 0.0 | 0.02 Modify | 0.0010462 | 0.0010462 | 0.0010462 | 0.0 | 0.08 Other | | 0.1515 | | | 11.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48585 ave 48585 max 48585 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48585 Ave neighs/atom = 418.836 Neighbor list builds = 46 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1026849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1026849 -129.08564 -129.08564 -3.4803252 0.39869352 -3.0293733 -7.810296 -129.08564 0 1026900 -129.08565 -129.08565 0.052922956 0.14626536 -0.24197252 0.25447603 -129.08565 0 1027000 -129.08565 -129.08565 0.037949346 0.063311978 -0.0046101979 0.055146257 -129.08565 0 1027100 -129.08565 -129.08565 0.0017368735 -0.0015864679 0.011083581 -0.004286493 -129.08565 0 1027161 -129.08565 -129.08565 -0.0014042207 -0.0090767234 -0.0029640052 0.0078280665 -129.08565 0 Loop time of 0.670994 on 1 procs for 312 steps with 116 atoms 70.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.085643647 -129.085646142 -129.085646142 Force two-norm initial, final = 0.023853 3.47773e-05 Force max component initial, final = 0.0218409 2.53821e-05 Final line search alpha, max atom move = 1 2.53821e-05 Iterations, force evaluations = 312 624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5807 | 0.5807 | 0.5807 | 0.0 | 86.54 Neigh | 0.005996 | 0.005996 | 0.005996 | 0.0 | 0.89 Comm | 0.031671 | 0.031671 | 0.031671 | 0.0 | 4.72 Output | 8.3208e-05 | 8.3208e-05 | 8.3208e-05 | 0.0 | 0.01 Modify | 0.00039005 | 0.00039005 | 0.00039005 | 0.0 | 0.06 Other | | 0.05216 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48592 ave 48592 max 48592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48592 Ave neighs/atom = 418.897 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1027161 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1027161 -129.09855 -129.09855 -24.662202 14.491582 -24.023569 -64.454618 -129.09855 0 1027200 -129.09872 -129.09872 -0.29259359 0.48166771 -0.76154695 -0.59790153 -129.09872 0 1027300 -129.09873 -129.09873 -0.15028948 0.15915128 -0.48553036 -0.12448935 -129.09873 0 1027400 -129.09873 -129.09873 -0.31238801 -0.48097518 -0.22463483 -0.23155401 -129.09873 0 1027500 -129.09873 -129.09873 -0.1595871 -0.19075412 -0.14097802 -0.14702915 -129.09873 0 1027600 -129.09873 -129.09873 -0.0091343737 -0.011840757 -0.0050475675 -0.010514797 -129.09873 0 1027700 -129.09873 -129.09873 -0.0033117883 -0.00077785186 -0.0051294498 -0.0040280631 -129.09873 0 1027800 -129.09873 -129.09873 -0.0024413439 -0.0057563147 -0.00014573415 -0.0014219829 -129.09873 0 1027900 -129.09873 -129.09873 -2.6036967e-08 -1.1414124e-07 2.6130848e-06 -2.5770545e-06 -129.09873 0 1027968 -129.09873 -129.09873 -4.1018664e-10 -1.1159839e-09 2.4335272e-09 -2.5481032e-09 -129.09873 0 Loop time of 1.28063 on 1 procs for 807 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.098545048 -129.098733213 -129.098733213 Force two-norm initial, final = 0.200311 3.13315e-11 Force max component initial, final = 0.180241 7.12557e-12 Final line search alpha, max atom move = 1 7.12557e-12 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0368 | 1.0368 | 1.0368 | 0.0 | 80.96 Neigh | 0.054414 | 0.054414 | 0.054414 | 0.0 | 4.25 Comm | 0.048702 | 0.048702 | 0.048702 | 0.0 | 3.80 Output | 0.00022697 | 0.00022697 | 0.00022697 | 0.0 | 0.02 Modify | 0.0011322 | 0.0011322 | 0.0011322 | 0.0 | 0.09 Other | | 0.1394 | | | 10.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48624 ave 48624 max 48624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48624 Ave neighs/atom = 419.172 Neighbor list builds = 50 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1027968 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1027968 -129.12222 -129.12222 -42.546641 32.348403 -44.479329 -115.509 -129.12222 0 1028000 -129.12278 -129.12278 2.3078345 0.2777121 3.9359513 2.7098401 -129.12278 0 1028100 -129.12284 -129.12284 -1.1708547 -1.0791514 -1.4633635 -0.97004908 -129.12284 0 1028200 -129.12285 -129.12285 -0.010880867 -0.041394329 0.23061669 -0.22186497 -129.12285 0 1028300 -129.12285 -129.12285 0.12213466 -0.12736603 0.14373518 0.35003482 -129.12285 0 1028400 -129.12285 -129.12285 0.048773497 0.049132394 -0.00034355 0.097531645 -129.12285 0 1028500 -129.12285 -129.12285 -0.0090725756 -0.025767367 -0.05060207 0.04915171 -129.12285 0 1028600 -129.12285 -129.12285 -0.0001004574 -0.0005813727 0.00058466069 -0.00030466019 -129.12285 0 1028669 -129.12285 -129.12285 0.00018376526 0.00012907172 0.00028184488 0.00014037916 -129.12285 0 Loop time of 1.49094 on 1 procs for 701 steps with 116 atoms 77.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.122215456 -129.122845661 -129.122845661 Force two-norm initial, final = 0.364548 9.54762e-07 Force max component initial, final = 0.322985 7.88008e-07 Final line search alpha, max atom move = 1 7.88008e-07 Iterations, force evaluations = 701 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.166 | 1.166 | 1.166 | 0.0 | 78.20 Neigh | 0.12712 | 0.12712 | 0.12712 | 0.0 | 8.53 Comm | 0.065352 | 0.065352 | 0.065352 | 0.0 | 4.38 Output | 0.000211 | 0.000211 | 0.000211 | 0.0 | 0.01 Modify | 0.00097394 | 0.00097394 | 0.00097394 | 0.0 | 0.07 Other | | 0.1313 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48614 ave 48614 max 48614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48614 Ave neighs/atom = 419.086 Neighbor list builds = 86 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1028669 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1028669 -129.15564 -129.15564 -58.960085 45.807355 -64.027474 -158.66014 -129.15564 0 1028700 -129.15677 -129.15677 -7.9713399 3.4841843 -16.228178 -11.170026 -129.15677 0 1028800 -129.15687 -129.15687 0.89992225 5.0338427 3.3609693 -5.6950453 -129.15687 0 1028900 -129.15688 -129.15688 -0.18790874 -0.98511682 -0.03323211 0.45462269 -129.15688 0 1029000 -129.15688 -129.15688 0.002770893 0.0050932999 0.0023661086 0.00085327049 -129.15688 0 1029100 -129.15688 -129.15688 1.1944802e-05 -6.2397178e-05 0.00012970434 -3.1472754e-05 -129.15688 0 1029200 -129.15688 -129.15688 1.7098897e-06 1.3867321e-07 1.0986142e-06 3.8923816e-06 -129.15688 0 1029243 -129.15688 -129.15688 -6.4592695e-09 -7.072662e-09 -8.2091203e-09 -4.0960263e-09 -129.15688 0 Loop time of 1.06019 on 1 procs for 574 steps with 116 atoms 91.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.155644802 -129.156876103 -129.156876103 Force two-norm initial, final = 0.50478 4.05619e-11 Force max component initial, final = 0.443586 2.29481e-11 Final line search alpha, max atom move = 1 2.29481e-11 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79688 | 0.79688 | 0.79688 | 0.0 | 75.16 Neigh | 0.10864 | 0.10864 | 0.10864 | 0.0 | 10.25 Comm | 0.038598 | 0.038598 | 0.038598 | 0.0 | 3.64 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.02 Modify | 0.00072122 | 0.00072122 | 0.00072122 | 0.0 | 0.07 Other | | 0.1152 | | | 10.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48606 ave 48606 max 48606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48606 Ave neighs/atom = 419.017 Neighbor list builds = 90 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1029243 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1029243 -129.19663 -129.19663 -72.019344 59.238313 -83.483266 -191.81308 -129.19663 0 1029300 -129.19837 -129.19837 2.9112889 -3.5087523 4.2530928 7.9895262 -129.19837 0 1029400 -129.19845 -129.19845 -0.31681916 0.45916191 0.73416799 -2.1437874 -129.19845 0 1029500 -129.19846 -129.19846 -0.017411839 0.0043965801 -0.020164206 -0.036467891 -129.19846 0 1029600 -129.19846 -129.19846 0.043733006 0.018709026 -0.0031848855 0.11567488 -129.19846 0 1029700 -129.19846 -129.19846 -0.0016352794 0.011595322 0.0029588713 -0.019460032 -129.19846 0 1029740 -129.19846 -129.19846 -0.00049077654 -0.0012596434 -0.001735505 0.0015228188 -129.19846 0 Loop time of 1.73271 on 1 procs for 497 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.196630572 -129.198464349 -129.198464349 Force two-norm initial, final = 0.619267 2.00482e-05 Force max component initial, final = 0.536181 4.85059e-06 Final line search alpha, max atom move = 1 4.85059e-06 Iterations, force evaluations = 497 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2364 | 1.2364 | 1.2364 | 0.0 | 71.36 Neigh | 0.29581 | 0.29581 | 0.29581 | 0.0 | 17.07 Comm | 0.056424 | 0.056424 | 0.056424 | 0.0 | 3.26 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.01 Modify | 0.0006659 | 0.0006659 | 0.0006659 | 0.0 | 0.04 Other | | 0.1433 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48566 ave 48566 max 48566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48566 Ave neighs/atom = 418.672 Neighbor list builds = 130 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1029740 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1029740 -129.24143 -129.24143 -80.224914 73.984688 -101.78809 -212.87135 -129.24143 0 1029800 -129.24353 -129.24353 -4.7273669 -5.9643084 -3.8132847 -4.4045074 -129.24353 0 1029900 -129.24362 -129.24362 -0.87441334 -3.8622883 1.5995115 -0.36046321 -129.24362 0 1030000 -129.24362 -129.24362 -0.00029764341 -0.0039093461 -0.010935119 0.013951535 -129.24362 0 1030100 -129.24362 -129.24362 -0.00026140976 -0.0026087079 -0.0011665598 0.0029910384 -129.24362 0 1030148 -129.24362 -129.24362 -0.00023917806 0.0001010174 0.00044484767 -0.0012633992 -129.24362 0 Loop time of 0.980383 on 1 procs for 408 steps with 116 atoms 76.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.241425642 -129.243616799 -129.243616799 Force two-norm initial, final = 0.702944 1.28302e-05 Force max component initial, final = 0.594919 3.53106e-06 Final line search alpha, max atom move = 1 3.53106e-06 Iterations, force evaluations = 408 816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67494 | 0.67494 | 0.67494 | 0.0 | 68.84 Neigh | 0.20352 | 0.20352 | 0.20352 | 0.0 | 20.76 Comm | 0.030816 | 0.030816 | 0.030816 | 0.0 | 3.14 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.01 Modify | 0.00051355 | 0.00051355 | 0.00051355 | 0.0 | 0.05 Other | | 0.07048 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48598 ave 48598 max 48598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48598 Ave neighs/atom = 418.948 Neighbor list builds = 114 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1030148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1030148 -129.28371 -129.28371 -71.737163 92.227449 -117.15901 -190.27993 -129.28371 0 1030200 -129.28547 -129.28547 -4.2998328 -9.4805007 14.359963 -17.778961 -129.28547 0 1030300 -129.28559 -129.28559 0.16880463 0.11145137 -0.049369987 0.44433251 -129.28559 0 1030400 -129.28559 -129.28559 0.36785313 0.60367072 0.34160883 0.15827984 -129.28559 0 1030500 -129.28559 -129.28559 -0.043906701 -0.060073926 0.07873907 -0.15038525 -129.28559 0 1030600 -129.28559 -129.28559 -0.029068376 0.0057255041 -0.067244545 -0.025686087 -129.28559 0 1030700 -129.28559 -129.28559 -0.031695311 -0.0082207839 -0.005315777 -0.081549371 -129.28559 0 1030800 -129.28559 -129.28559 -0.0066751853 -0.010587415 -0.013838147 0.0044000061 -129.28559 0 1030900 -129.28559 -129.28559 -0.0047932013 -0.0061252967 -0.0032920037 -0.0049623036 -129.28559 0 1031000 -129.28559 -129.28559 -3.4061625e-05 -0.00011453584 -0.00022195132 0.00023430229 -129.28559 0 1031100 -129.28559 -129.28559 -8.3478974e-06 8.0688634e-05 -6.7954317e-05 -3.7778009e-05 -129.28559 0 1031121 -129.28559 -129.28559 8.2126104e-06 1.0827663e-05 3.8765398e-06 9.9336281e-06 -129.28559 0 Loop time of 2.0972 on 1 procs for 973 steps with 116 atoms 75.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.283705362 -129.285588645 -129.285588645 Force two-norm initial, final = 0.685931 4.28769e-08 Force max component initial, final = 0.531657 3.02406e-08 Final line search alpha, max atom move = 1 3.02406e-08 Iterations, force evaluations = 973 1946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7262 | 1.7262 | 1.7262 | 0.0 | 82.31 Neigh | 0.089044 | 0.089044 | 0.089044 | 0.0 | 4.25 Comm | 0.061499 | 0.061499 | 0.061499 | 0.0 | 2.93 Output | 0.00024533 | 0.00024533 | 0.00024533 | 0.0 | 0.01 Modify | 0.0012281 | 0.0012281 | 0.0012281 | 0.0 | 0.06 Other | | 0.219 | | | 10.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48614 ave 48614 max 48614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48614 Ave neighs/atom = 419.086 Neighbor list builds = 88 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1031121 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1031121 -129.31352 -129.31352 -49.599443 109.92539 -126.91375 -131.80997 -129.31352 0 1031200 -129.31446 -129.31446 2.0890403 2.3063575 -0.67894072 4.6397039 -129.31446 0 1031300 -129.31448 -129.31448 -0.53702983 -0.54781097 -0.45145696 -0.61182156 -129.31448 0 1031400 -129.31448 -129.31448 0.0092761249 0.025507761 0.0095018506 -0.0071812367 -129.31448 0 1031500 -129.31448 -129.31448 0.0021832987 -1.1766903e-05 -0.0052519317 0.011813595 -129.31448 0 1031542 -129.31448 -129.31448 0.0008180372 0.0025752113 0.0010858802 -0.0012069799 -129.31448 0 Loop time of 1.1658 on 1 procs for 421 steps with 116 atoms 59.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.313520726 -129.314475611 -129.314475611 Force two-norm initial, final = 0.602095 1.20211e-05 Force max component initial, final = 0.368212 7.19099e-06 Final line search alpha, max atom move = 1 7.19099e-06 Iterations, force evaluations = 421 842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93729 | 0.93729 | 0.93729 | 0.0 | 80.40 Neigh | 0.073714 | 0.073714 | 0.073714 | 0.0 | 6.32 Comm | 0.072204 | 0.072204 | 0.072204 | 0.0 | 6.19 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.01 Modify | 0.00056076 | 0.00056076 | 0.00056076 | 0.0 | 0.05 Other | | 0.08191 | | | 7.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48606 ave 48606 max 48606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48606 Ave neighs/atom = 419.017 Neighbor list builds = 74 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1031542 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1031542 -129.31854 -129.31854 -6.9843754 126.06932 -127.47637 -19.54608 -129.31854 0 1031600 -129.31866 -129.31866 -0.31066835 -0.32135686 -2.3318461 1.7211979 -129.31866 0 1031700 -129.31866 -129.31866 -0.060026491 -0.14788655 0.049163481 -0.081356407 -129.31866 0 1031800 -129.31866 -129.31866 -0.075993733 -0.056339995 -0.19582599 0.024184787 -129.31866 0 1031900 -129.31866 -129.31866 -0.095729758 -0.025857466 -0.15326833 -0.10806348 -129.31866 0 1032000 -129.31866 -129.31866 -0.0019513501 -0.0001079966 -0.0013360425 -0.0044100113 -129.31866 0 1032086 -129.31866 -129.31866 -0.00030146613 -0.00041121177 -0.00031134938 -0.00018183723 -129.31866 0 Loop time of 1.08386 on 1 procs for 544 steps with 116 atoms 70.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.318544129 -129.318657807 -129.318657807 Force two-norm initial, final = 0.50389 1.73577e-06 Force max component initial, final = 0.356057 1.14823e-06 Final line search alpha, max atom move = 1 1.14823e-06 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87068 | 0.87068 | 0.87068 | 0.0 | 80.33 Neigh | 0.016284 | 0.016284 | 0.016284 | 0.0 | 1.50 Comm | 0.085619 | 0.085619 | 0.085619 | 0.0 | 7.90 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.01 Modify | 0.00062609 | 0.00062609 | 0.00062609 | 0.0 | 0.06 Other | | 0.1105 | | | 10.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48603 ave 48603 max 48603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48603 Ave neighs/atom = 418.991 Neighbor list builds = 18 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1032086 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1032086 -129.28804 -129.28804 53.991054 134.49338 -116.40682 143.8866 -129.28804 0 1032100 -129.2889 -129.2889 -10.444203 -2.6112674 -16.120408 -12.600934 -129.2889 0 1032200 -129.28908 -129.28908 -0.97823215 7.615159 -12.725267 2.1754118 -129.28908 0 1032300 -129.28909 -129.28909 -0.012078628 -0.13782108 0.25877321 -0.15718802 -129.28909 0 1032400 -129.28909 -129.28909 -0.0080548395 -0.037344735 0.0097373802 0.0034428366 -129.28909 0 1032500 -129.28909 -129.28909 0.00021350343 0.0019813291 -0.0076022606 0.0062614419 -129.28909 0 1032517 -129.28909 -129.28909 -9.8789684e-06 -2.8395962e-05 -1.4507564e-05 1.3266621e-05 -129.28909 0 Loop time of 0.927471 on 1 procs for 431 steps with 116 atoms 79.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.288039298 -129.289089857 -129.289089857 Force two-norm initial, final = 0.645526 2.44448e-07 Force max component initial, final = 0.401885 7.9306e-08 Final line search alpha, max atom move = 1 7.9306e-08 Iterations, force evaluations = 431 862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70269 | 0.70269 | 0.70269 | 0.0 | 75.76 Neigh | 0.10152 | 0.10152 | 0.10152 | 0.0 | 10.95 Comm | 0.029261 | 0.029261 | 0.029261 | 0.0 | 3.15 Output | 0.00012469 | 0.00012469 | 0.00012469 | 0.0 | 0.01 Modify | 0.00052905 | 0.00052905 | 0.00052905 | 0.0 | 0.06 Other | | 0.09335 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48611 ave 48611 max 48611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48611 Ave neighs/atom = 419.06 Neighbor list builds = 66 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1032517 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1032517 -129.21972 -129.21972 121.17971 128.24693 -95.740066 331.03227 -129.21972 0 1032600 -129.22451 -129.22451 -3.9997162 -8.3663341 1.8918492 -5.5246637 -129.22451 0 1032700 -129.22459 -129.22459 -1.370405 -1.2442975 1.0217792 -3.8886968 -129.22459 0 1032800 -129.22459 -129.22459 0.42318387 -0.38262519 0.98655877 0.66561802 -129.22459 0 1032900 -129.22459 -129.22459 -0.088874277 -0.24043932 -0.14185112 0.11566761 -129.22459 0 1033000 -129.22459 -129.22459 -0.098039201 -0.030324696 -0.13347262 -0.13032028 -129.22459 0 1033100 -129.22459 -129.22459 -0.12817803 -0.13943757 -0.12137877 -0.12371775 -129.22459 0 1033200 -129.22459 -129.22459 -0.023423602 -0.031387001 -0.0011854348 -0.037698372 -129.22459 0 1033300 -129.22459 -129.22459 0.0062867541 0.010904815 0.012627727 -0.0046722795 -129.22459 0 1033400 -129.22459 -129.22459 1.967097e-05 2.0390165e-05 2.1109883e-05 1.7512861e-05 -129.22459 0 1033451 -129.22459 -129.22459 -3.1697735e-09 1.8279731e-08 9.8681308e-09 -3.7657183e-08 -129.22459 0 Loop time of 2.24384 on 1 procs for 934 steps with 116 atoms 66.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.219718972 -129.224593996 -129.224593996 Force two-norm initial, final = 1.04827 3.37801e-10 Force max component initial, final = 0.924725 1.05183e-10 Final line search alpha, max atom move = 1 1.05183e-10 Iterations, force evaluations = 934 1868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7579 | 1.7579 | 1.7579 | 0.0 | 78.34 Neigh | 0.16962 | 0.16962 | 0.16962 | 0.0 | 7.56 Comm | 0.13103 | 0.13103 | 0.13103 | 0.0 | 5.84 Output | 0.00026393 | 0.00026393 | 0.00026393 | 0.0 | 0.01 Modify | 0.0011973 | 0.0011973 | 0.0011973 | 0.0 | 0.05 Other | | 0.1839 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48595 ave 48595 max 48595 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48595 Ave neighs/atom = 418.922 Neighbor list builds = 136 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1033451 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1033451 -129.12277 -129.12277 180.26446 109.39192 -69.364027 500.76548 -129.12277 0 1033500 -129.13245 -129.13245 5.5658965 3.0404891 1.8324283 11.824772 -129.13245 0 1033600 -129.133 -129.133 -2.265755 -1.2391395 -2.9330833 -2.6250422 -129.133 0 1033700 -129.13304 -129.13304 0.17174017 0.61177834 0.18752949 -0.28408732 -129.13304 0 1033800 -129.13304 -129.13304 -0.13603215 -0.44181812 -0.36340967 0.39713133 -129.13304 0 1033900 -129.13304 -129.13304 -0.0010152568 -0.0041609122 -0.0034719694 0.0045871113 -129.13304 0 1034000 -129.13304 -129.13304 0.0048952545 0.0055117029 0.0039217549 0.0052523056 -129.13304 0 1034039 -129.13304 -129.13304 0.0013345771 0.0010701012 0.002347313 0.00058631702 -129.13304 0 Loop time of 1.35703 on 1 procs for 588 steps with 116 atoms 76.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.122772536 -129.133040995 -129.133040995 Force two-norm initial, final = 1.47856 7.42775e-06 Force max component initial, final = 1.3993 6.56299e-06 Final line search alpha, max atom move = 1 6.56299e-06 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0138 | 1.0138 | 1.0138 | 0.0 | 74.71 Neigh | 0.15911 | 0.15911 | 0.15911 | 0.0 | 11.72 Comm | 0.060006 | 0.060006 | 0.060006 | 0.0 | 4.42 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.01 Modify | 0.00079966 | 0.00079966 | 0.00079966 | 0.0 | 0.06 Other | | 0.1231 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48531 ave 48531 max 48531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48531 Ave neighs/atom = 418.371 Neighbor list builds = 160 Dangerous builds = 106 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1034039 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1034039 -129.01236 -129.01236 214.47525 79.115316 -45.86873 610.17918 -129.01236 0 1034100 -129.02639 -129.02639 -9.331303 -29.39319 -9.9298689 11.32915 -129.02639 0 1034200 -129.02683 -129.02683 1.8624896 -1.1270663 3.098059 3.6164762 -129.02683 0 1034300 -129.02684 -129.02684 -0.45728706 -0.32170467 -0.60127071 -0.44888581 -129.02684 0 1034400 -129.02684 -129.02684 -0.79288373 0.30859768 -2.2495471 -0.4377018 -129.02684 0 1034500 -129.02684 -129.02684 0.19604925 0.16027395 0.27096258 0.15691122 -129.02684 0 1034600 -129.02684 -129.02684 0.001863366 -0.017184192 -0.15731806 0.18009235 -129.02684 0 1034700 -129.02684 -129.02684 -0.027876008 -0.026561837 -0.097427538 0.040361351 -129.02684 0 1034800 -129.02684 -129.02684 -0.027721102 -0.032776258 7.9376924e-05 -0.050466424 -129.02684 0 1034900 -129.02684 -129.02684 -0.02913701 -0.0055491784 -0.033789742 -0.048072111 -129.02684 0 1035000 -129.02684 -129.02684 -0.037821233 -0.10780944 0.0055736628 -0.011227917 -129.02684 0 1035100 -129.02684 -129.02684 0.084619772 -0.035804572 0.20125239 0.088411494 -129.02684 0 1035200 -129.02684 -129.02684 0.0022380302 -0.0034507002 8.8442749e-05 0.010076348 -129.02684 0 1035207 -129.02684 -129.02684 -0.0065310643 -0.0051890114 -0.0045842188 -0.0098199627 -129.02684 0 Loop time of 1.93111 on 1 procs for 1168 steps with 116 atoms 87.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.012361992 -129.026840707 -129.026840707 Force two-norm initial, final = 1.76511 4.31452e-05 Force max component initial, final = 1.70584 2.74499e-05 Final line search alpha, max atom move = 1 2.74499e-05 Iterations, force evaluations = 1168 2336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5407 | 1.5407 | 1.5407 | 0.0 | 79.78 Neigh | 0.15231 | 0.15231 | 0.15231 | 0.0 | 7.89 Comm | 0.066439 | 0.066439 | 0.066439 | 0.0 | 3.44 Output | 0.00031781 | 0.00031781 | 0.00031781 | 0.0 | 0.02 Modify | 0.0013723 | 0.0013723 | 0.0013723 | 0.0 | 0.07 Other | | 0.17 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48531 ave 48531 max 48531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48531 Ave neighs/atom = 418.371 Neighbor list builds = 122 Dangerous builds = 86 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1035207 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1035207 -128.90133 -128.90133 224.93144 49.114857 -27.573167 653.25262 -128.90133 0 1035300 -128.91711 -128.91711 2.7081627 3.8741595 21.507241 -17.256913 -128.91711 0 1035400 -128.91738 -128.91738 -0.60990389 -0.96226594 0.7521908 -1.6196365 -128.91738 0 1035500 -128.91738 -128.91738 -0.43513732 0.42159268 -1.0022201 -0.72478454 -128.91738 0 1035600 -128.91738 -128.91738 -0.16957271 -0.35772675 0.27564159 -0.42663296 -128.91738 0 1035700 -128.91738 -128.91738 -0.057274038 0.059520988 -0.24898628 0.017643179 -128.91738 0 1035800 -128.91738 -128.91738 -0.045659815 -0.02545087 -0.24368576 0.13215719 -128.91738 0 1035900 -128.91738 -128.91738 -0.018156815 -0.089570246 -0.071390249 0.10649005 -128.91738 0 1036000 -128.91738 -128.91738 -0.0027686087 -0.0016763156 -0.0090224613 0.0023929509 -128.91738 0 1036100 -128.91738 -128.91738 -0.0001444588 -0.00013132163 -0.00016881411 -0.00013324064 -128.91738 0 1036169 -128.91738 -128.91738 -3.309798e-05 -2.0437078e-05 -4.3954026e-05 -3.4902835e-05 -128.91738 0 Loop time of 1.66911 on 1 procs for 962 steps with 116 atoms 84.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.901325724 -128.917382249 -128.917382249 Force two-norm initial, final = 1.8763 1.68077e-07 Force max component initial, final = 1.82732 1.23026e-07 Final line search alpha, max atom move = 1 1.23026e-07 Iterations, force evaluations = 962 1924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3225 | 1.3225 | 1.3225 | 0.0 | 79.23 Neigh | 0.12481 | 0.12481 | 0.12481 | 0.0 | 7.48 Comm | 0.056402 | 0.056402 | 0.056402 | 0.0 | 3.38 Output | 0.00023389 | 0.00023389 | 0.00023389 | 0.0 | 0.01 Modify | 0.0011446 | 0.0011446 | 0.0011446 | 0.0 | 0.07 Other | | 0.164 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48483 ave 48483 max 48483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48483 Ave neighs/atom = 417.957 Neighbor list builds = 140 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1036169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1036169 -128.7973 -128.7973 215.02977 17.470195 -15.38627 643.0054 -128.7973 0 1036200 -128.8113 -128.8113 0.12721214 -21.496206 10.266577 11.611265 -128.8113 0 1036300 -128.81241 -128.81241 -3.2073406 -7.1670449 -4.9305486 2.4755718 -128.81241 0 1036400 -128.81257 -128.81257 -1.9543138 3.0233887 -3.0956639 -5.7906662 -128.81257 0 1036500 -128.81257 -128.81257 0.15079388 0.83129778 0.11784225 -0.4967584 -128.81257 0 1036600 -128.81257 -128.81257 0.014050425 -0.032244306 0.050825129 0.023570451 -128.81257 0 1036700 -128.81257 -128.81257 0.010807477 0.0016737743 0.046874826 -0.01612617 -128.81257 0 1036773 -128.81257 -128.81257 0.0002848641 -0.0011707955 0.0031413457 -0.0011159579 -128.81257 0 Loop time of 1.49289 on 1 procs for 604 steps with 116 atoms 74.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.797296048 -128.812571567 -128.812571567 Force two-norm initial, final = 1.84158 1.01267e-05 Force max component initial, final = 1.79979 8.7978e-06 Final line search alpha, max atom move = 1 8.7978e-06 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.06 | 1.06 | 1.06 | 0.0 | 71.01 Neigh | 0.2294 | 0.2294 | 0.2294 | 0.0 | 15.37 Comm | 0.046355 | 0.046355 | 0.046355 | 0.0 | 3.11 Output | 0.00019979 | 0.00019979 | 0.00019979 | 0.0 | 0.01 Modify | 0.00083852 | 0.00083852 | 0.00083852 | 0.0 | 0.06 Other | | 0.1561 | | | 10.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48499 ave 48499 max 48499 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48499 Ave neighs/atom = 418.095 Neighbor list builds = 153 Dangerous builds = 99 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1036773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1036773 -128.70349 -128.70349 199.33354 0.87075985 -7.1861494 604.31602 -128.70349 0 1036800 -128.7155 -128.7155 16.189194 80.885361 39.85602 -72.1738 -128.7155 0 1036900 -128.71679 -128.71679 -1.9665794 0.29111547 -1.8069662 -4.3838876 -128.71679 0 1037000 -128.7168 -128.7168 0.52840603 0.94752702 0.23026733 0.40742373 -128.7168 0 1037100 -128.7168 -128.7168 -0.055499265 -0.063589168 -0.057004045 -0.045904581 -128.7168 0 1037200 -128.7168 -128.7168 0.0046239101 0.016652739 -0.0033590859 0.00057807779 -128.7168 0 1037300 -128.7168 -128.7168 -3.8161542e-05 -7.5384277e-05 -5.2164665e-05 1.3064314e-05 -128.7168 0 1037366 -128.7168 -128.7168 2.2621384e-06 -4.5592611e-06 2.4595453e-06 8.8861311e-06 -128.7168 0 Loop time of 1.32118 on 1 procs for 593 steps with 116 atoms 83.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.703493049 -128.716802364 -128.716802364 Force two-norm initial, final = 1.72952 4.78266e-08 Force max component initial, final = 1.69257 2.48873e-08 Final line search alpha, max atom move = 1 2.48873e-08 Iterations, force evaluations = 593 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96267 | 0.96267 | 0.96267 | 0.0 | 72.86 Neigh | 0.1409 | 0.1409 | 0.1409 | 0.0 | 10.66 Comm | 0.06021 | 0.06021 | 0.06021 | 0.0 | 4.56 Output | 0.00018764 | 0.00018764 | 0.00018764 | 0.0 | 0.01 Modify | 0.00079155 | 0.00079155 | 0.00079155 | 0.0 | 0.06 Other | | 0.1564 | | | 11.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48459 ave 48459 max 48459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48459 Ave neighs/atom = 417.75 Neighbor list builds = 126 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1037366 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1037366 -128.62126 -128.62126 178.11811 -10.385065 -2.6392053 547.37861 -128.62126 0 1037400 -128.63121 -128.63121 -5.6447424 -4.0162559 -6.0873758 -6.8305956 -128.63121 0 1037500 -128.63212 -128.63212 -0.72443239 -1.9214349 8.2643411 -8.5162034 -128.63212 0 1037600 -128.63213 -128.63213 0.71213074 -0.72799536 1.0031124 1.8612752 -128.63213 0 1037700 -128.63214 -128.63214 -0.060330937 -0.32393608 0.22469242 -0.081749146 -128.63214 0 1037800 -128.63214 -128.63214 0.022132416 0.22727608 0.0038645275 -0.16474336 -128.63214 0 1037900 -128.63214 -128.63214 0.01347142 0.020839452 0.002265231 0.017309578 -128.63214 0 1038000 -128.63214 -128.63214 0.014680429 0.0049244854 -0.013835383 0.052952183 -128.63214 0 1038100 -128.63214 -128.63214 0.020642198 0.047314365 0.0051251803 0.0094870488 -128.63214 0 1038200 -128.63214 -128.63214 5.4968884e-05 4.4725767e-05 3.2542402e-05 8.7638483e-05 -128.63214 0 1038300 -128.63214 -128.63214 2.4318372e-07 8.3451359e-08 2.4285939e-07 4.0324041e-07 -128.63214 0 1038307 -128.63214 -128.63214 -4.2229116e-08 -1.4229235e-07 -2.5305755e-07 2.6866255e-07 -128.63214 0 Loop time of 2.26675 on 1 procs for 941 steps with 116 atoms 76.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.621262605 -128.632136407 -128.632136407 Force two-norm initial, final = 1.56649 3.50034e-09 Force max component initial, final = 1.53403 7.52913e-10 Final line search alpha, max atom move = 1 7.52913e-10 Iterations, force evaluations = 941 1882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7029 | 1.7029 | 1.7029 | 0.0 | 75.12 Neigh | 0.24942 | 0.24942 | 0.24942 | 0.0 | 11.00 Comm | 0.081412 | 0.081412 | 0.081412 | 0.0 | 3.59 Output | 0.00028777 | 0.00028777 | 0.00028777 | 0.0 | 0.01 Modify | 0.0013728 | 0.0013728 | 0.0013728 | 0.0 | 0.06 Other | | 0.2314 | | | 10.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48391 ave 48391 max 48391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48391 Ave neighs/atom = 417.164 Neighbor list builds = 158 Dangerous builds = 100 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1038307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1038307 -128.63854 -128.63854 -12.074435 -2.8403909 4.4252522 -37.808166 -128.63854 0 1038400 -128.6386 -128.6386 -0.04338866 -0.62505154 -0.45385083 0.94873639 -128.6386 0 1038500 -128.6386 -128.6386 -0.018399589 -0.034637361 -0.015759012 -0.0048023952 -128.6386 0 1038564 -128.6386 -128.6386 -0.0094998152 -0.011555568 -0.014772389 -0.0021714877 -128.6386 0 Loop time of 0.668782 on 1 procs for 257 steps with 116 atoms 70.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.63854289 -128.638603231 -128.638603231 Force two-norm initial, final = 0.109187 7.11851e-05 Force max component initial, final = 0.106018 4.14214e-05 Final line search alpha, max atom move = 1 4.14214e-05 Iterations, force evaluations = 257 514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51361 | 0.51361 | 0.51361 | 0.0 | 76.80 Neigh | 0.044702 | 0.044702 | 0.044702 | 0.0 | 6.68 Comm | 0.034894 | 0.034894 | 0.034894 | 0.0 | 5.22 Output | 4.6253e-05 | 4.6253e-05 | 4.6253e-05 | 0.0 | 0.01 Modify | 0.00039792 | 0.00039792 | 0.00039792 | 0.0 | 0.06 Other | | 0.07514 | | | 11.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48391 ave 48391 max 48391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48391 Ave neighs/atom = 417.164 Neighbor list builds = 38 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1038564 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1038564 -128.55726 -128.55726 153.69558 -18.158085 -0.33902939 479.58386 -128.55726 0 1038600 -128.56489 -128.56489 4.4747673 11.188252 -10.56761 12.80366 -128.56489 0 1038700 -128.56554 -128.56554 1.0070073 0.20493977 0.55964098 2.2564412 -128.56554 0 1038800 -128.56561 -128.56561 -0.43628388 0.068577778 -0.59428765 -0.78314179 -128.56561 0 1038900 -128.56561 -128.56561 0.29985933 0.1861801 0.35802141 0.35537647 -128.56561 0 1039000 -128.56561 -128.56561 0.010508924 0.025074715 0.027096341 -0.020644285 -128.56561 0 1039100 -128.56561 -128.56561 -0.050169408 -0.029934474 -0.084315798 -0.036257952 -128.56561 0 1039200 -128.56561 -128.56561 0.013259333 0.036579741 0.0044578783 -0.0012596208 -128.56561 0 1039300 -128.56561 -128.56561 -0.032697395 -0.018208484 -0.028732802 -0.0511509 -128.56561 0 1039400 -128.56561 -128.56561 8.6129087e-05 -0.0003350818 0.0007900611 -0.00019659204 -128.56561 0 1039484 -128.56561 -128.56561 7.7840773e-05 0.0001527901 3.4424995e-05 4.6307224e-05 -128.56561 0 Loop time of 2.35323 on 1 procs for 920 steps with 116 atoms 73.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.557257235 -128.565609007 -128.565609007 Force two-norm initial, final = 1.37304 4.63608e-07 Force max component initial, final = 1.34475 4.28668e-07 Final line search alpha, max atom move = 1 4.28668e-07 Iterations, force evaluations = 920 1840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7025 | 1.7025 | 1.7025 | 0.0 | 72.35 Neigh | 0.29331 | 0.29331 | 0.29331 | 0.0 | 12.46 Comm | 0.12468 | 0.12468 | 0.12468 | 0.0 | 5.30 Output | 0.00030088 | 0.00030088 | 0.00030088 | 0.0 | 0.01 Modify | 0.0012815 | 0.0012815 | 0.0012815 | 0.0 | 0.05 Other | | 0.2312 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48335 ave 48335 max 48335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48335 Ave neighs/atom = 416.681 Neighbor list builds = 180 Dangerous builds = 119 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1039484 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1039484 -128.49788 -128.49788 128.62833 -22.909392 0.82087415 407.97352 -128.49788 0 1039500 -128.50299 -128.50299 48.94424 -36.2034 5.6436211 177.3925 -128.50299 0 1039600 -128.50395 -128.50395 -6.7495195 -1.2707263 -5.5393887 -13.438444 -128.50395 0 1039700 -128.504 -128.504 -0.32075381 -0.23057622 -0.56999271 -0.1616925 -128.504 0 1039800 -128.504 -128.504 -0.37716182 -0.28770133 -0.54260799 -0.30117614 -128.504 0 1039900 -128.504 -128.504 0.035276716 0.021655897 0.010205456 0.073968796 -128.504 0 1040000 -128.504 -128.504 0.0065078664 0.029185591 0.020733935 -0.030395927 -128.504 0 1040100 -128.504 -128.504 0.021046691 0.0067880656 0.0079901665 0.048361839 -128.504 0 1040200 -128.504 -128.504 0.015666921 0.019790967 0.01270436 0.014505435 -128.504 0 1040300 -128.504 -128.504 1.9576622e-05 4.2735527e-05 -9.9551519e-07 1.6989853e-05 -128.504 0 1040400 -128.504 -128.504 1.6073188e-05 -2.9630599e-05 5.9495777e-05 1.8354386e-05 -128.504 0 1040500 -128.504 -128.504 2.4586346e-07 2.2503182e-07 2.3492555e-07 2.77633e-07 -128.504 0 1040575 -128.504 -128.504 5.4081735e-09 5.8261965e-09 4.7304022e-09 5.6679218e-09 -128.504 0 Loop time of 2.71054 on 1 procs for 1091 steps with 116 atoms 62.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.497884801 -128.503998452 -128.503998452 Force two-norm initial, final = 1.16913 3.9013e-11 Force max component initial, final = 1.14454 1.6353e-11 Final line search alpha, max atom move = 1 1.6353e-11 Iterations, force evaluations = 1091 2182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1296 | 2.1296 | 2.1296 | 0.0 | 78.57 Neigh | 0.29575 | 0.29575 | 0.29575 | 0.0 | 10.91 Comm | 0.090709 | 0.090709 | 0.090709 | 0.0 | 3.35 Output | 0.00029874 | 0.00029874 | 0.00029874 | 0.0 | 0.01 Modify | 0.0013299 | 0.0013299 | 0.0013299 | 0.0 | 0.05 Other | | 0.1928 | | | 7.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48263 ave 48263 max 48263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48263 Ave neighs/atom = 416.06 Neighbor list builds = 116 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1040575 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1040575 -128.44904 -128.44904 105.14038 -24.102495 1.8132224 337.71042 -128.44904 0 1040600 -128.45284 -128.45284 17.89484 43.243442 1.1715511 9.2695268 -128.45284 0 1040700 -128.45328 -128.45328 -0.64828033 -1.834829 0.78926226 -0.89927423 -128.45328 0 1040800 -128.45328 -128.45328 -0.58768067 -0.48357518 -0.21811356 -1.0613533 -128.45328 0 1040900 -128.45328 -128.45328 0.24774443 0.53930866 0.28164087 -0.077716227 -128.45328 0 1041000 -128.45328 -128.45328 -0.013155395 -0.0092070278 -0.021926713 -0.0083324448 -128.45328 0 1041100 -128.45328 -128.45328 0.011011938 0.0086145412 0.018891442 0.0055298305 -128.45328 0 1041200 -128.45328 -128.45328 -0.0099724198 -0.011597037 -0.011763003 -0.0065572193 -128.45328 0 1041300 -128.45328 -128.45328 -0.0065985928 -0.004171654 -0.0088167361 -0.0068073883 -128.45328 0 1041400 -128.45328 -128.45328 -2.9585368e-07 -1.1447108e-06 4.6502856e-07 -2.0787882e-07 -128.45328 0 1041462 -128.45328 -128.45328 6.9163576e-09 -1.1333867e-10 -4.9452401e-09 2.5807652e-08 -128.45328 0 Loop time of 1.80325 on 1 procs for 887 steps with 116 atoms 76.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.449044734 -128.453284216 -128.453284216 Force two-norm initial, final = 0.968751 9.26692e-11 Force max component initial, final = 0.947842 7.24337e-11 Final line search alpha, max atom move = 1 7.24337e-11 Iterations, force evaluations = 887 1774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4303 | 1.4303 | 1.4303 | 0.0 | 79.32 Neigh | 0.10647 | 0.10647 | 0.10647 | 0.0 | 5.90 Comm | 0.053469 | 0.053469 | 0.053469 | 0.0 | 2.97 Output | 0.00027585 | 0.00027585 | 0.00027585 | 0.0 | 0.02 Modify | 0.0011141 | 0.0011141 | 0.0011141 | 0.0 | 0.06 Other | | 0.2116 | | | 11.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48199 ave 48199 max 48199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48199 Ave neighs/atom = 415.509 Neighbor list builds = 102 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1041462 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1041462 -128.41019 -128.41019 83.528885 -21.378518 2.3054659 269.65971 -128.41019 0 1041500 -128.4127 -128.4127 -9.2039946 -19.750975 -14.952572 7.0915637 -128.4127 0 1041600 -128.41292 -128.41292 -2.7838145 -5.6543937 0.72936852 -3.4264184 -128.41292 0 1041700 -128.41292 -128.41292 -0.12626858 -0.20677052 0.41896261 -0.59099782 -128.41292 0 1041800 -128.41292 -128.41292 0.13858022 0.085307995 -0.10812948 0.43856214 -128.41292 0 1041900 -128.41292 -128.41292 0.042249559 0.061370677 0.030084566 0.035293434 -128.41292 0 1042000 -128.41292 -128.41292 0.069365686 0.012474446 0.13406247 0.061560145 -128.41292 0 1042100 -128.41292 -128.41292 0.051349376 0.10242395 -0.036564303 0.088188477 -128.41292 0 1042200 -128.41292 -128.41292 0.0019998881 0.0068599074 -0.0064708036 0.0056105604 -128.41292 0 1042300 -128.41292 -128.41292 0.0021532881 0.0015644231 0.002679653 0.0022157881 -128.41292 0 1042400 -128.41292 -128.41292 8.2116787e-07 1.0618752e-06 5.35425e-07 8.6620337e-07 -128.41292 0 1042500 -128.41292 -128.41292 1.1251722e-07 1.4192253e-07 4.8161946e-08 1.4746719e-07 -128.41292 0 1042554 -128.41292 -128.41292 3.5789797e-10 -6.8247873e-10 3.7213007e-09 -1.9651281e-09 -128.41292 0 Loop time of 2.25456 on 1 procs for 1092 steps with 116 atoms 71.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.410185541 -128.412924042 -128.412924042 Force two-norm initial, final = 0.774031 1.62495e-11 Force max component initial, final = 0.757131 1.04513e-11 Final line search alpha, max atom move = 1 1.04513e-11 Iterations, force evaluations = 1092 2184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7929 | 1.7929 | 1.7929 | 0.0 | 79.52 Neigh | 0.1251 | 0.1251 | 0.1251 | 0.0 | 5.55 Comm | 0.093117 | 0.093117 | 0.093117 | 0.0 | 4.13 Output | 0.00033331 | 0.00033331 | 0.00033331 | 0.0 | 0.01 Modify | 0.0013409 | 0.0013409 | 0.0013409 | 0.0 | 0.06 Other | | 0.2417 | | | 10.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48199 ave 48199 max 48199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48199 Ave neighs/atom = 415.509 Neighbor list builds = 95 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1042554 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1042554 -128.38078 -128.38078 61.622069 -17.939751 0.075409307 202.73055 -128.38078 0 1042600 -128.38231 -128.38231 -6.5814144 -11.582075 -2.6472336 -5.5149343 -128.38231 0 1042700 -128.38237 -128.38237 -0.22117586 0.071938141 -2.1212903 1.3858245 -128.38237 0 1042800 -128.38237 -128.38237 0.013718599 -0.17346541 0.14224919 0.072372017 -128.38237 0 1042900 -128.38237 -128.38237 0.015051692 0.016391924 -0.026433976 0.055197128 -128.38237 0 1043000 -128.38237 -128.38237 0.00056694518 0.00010579672 0.00077051181 0.00082452702 -128.38237 0 1043100 -128.38237 -128.38237 5.0236864e-07 3.6573818e-06 1.0104365e-05 -1.2254641e-05 -128.38237 0 1043200 -128.38237 -128.38237 -2.4968729e-09 1.5232473e-08 -1.3377969e-08 -9.3451234e-09 -128.38237 0 1043232 -128.38237 -128.38237 4.0567122e-09 -2.6684388e-08 -3.3742929e-08 7.2597454e-08 -128.38237 0 Loop time of 1.60046 on 1 procs for 678 steps with 116 atoms 68.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.380781563 -128.382369988 -128.382369988 Force two-norm initial, final = 0.582452 2.47307e-10 Force max component initial, final = 0.569387 2.03898e-10 Final line search alpha, max atom move = 1 2.03898e-10 Iterations, force evaluations = 678 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2341 | 1.2341 | 1.2341 | 0.0 | 77.11 Neigh | 0.14103 | 0.14103 | 0.14103 | 0.0 | 8.81 Comm | 0.056098 | 0.056098 | 0.056098 | 0.0 | 3.51 Output | 0.00019884 | 0.00019884 | 0.00019884 | 0.0 | 0.01 Modify | 0.00086689 | 0.00086689 | 0.00086689 | 0.0 | 0.05 Other | | 0.1681 | | | 10.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48207 ave 48207 max 48207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48207 Ave neighs/atom = 415.578 Neighbor list builds = 110 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1043232 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1043232 -128.36042 -128.36042 41.913223 -13.902187 0.66534899 138.97651 -128.36042 0 1043300 -128.36116 -128.36116 0.61674741 0.99086519 0.36835723 0.49101981 -128.36116 0 1043400 -128.36118 -128.36118 -0.47682324 -0.1900697 -0.71115741 -0.52924261 -128.36118 0 1043500 -128.36119 -128.36119 -0.22215433 -0.25807585 -0.36616885 -0.042218293 -128.36119 0 1043600 -128.36119 -128.36119 0.0078338241 -0.012205545 0.011277325 0.024429692 -128.36119 0 1043700 -128.36119 -128.36119 -0.0038596801 -0.002166499 -0.0029524045 -0.0064601369 -128.36119 0 1043800 -128.36119 -128.36119 -1.965826e-05 -2.4719781e-05 -2.0909093e-05 -1.3345906e-05 -128.36119 0 1043900 -128.36119 -128.36119 -2.5287819e-05 -2.8533053e-05 -1.943993e-05 -2.7890474e-05 -128.36119 0 1044000 -128.36119 -128.36119 -6.2497094e-08 -3.3508083e-08 -9.1574647e-08 -6.2408552e-08 -128.36119 0 1044089 -128.36119 -128.36119 1.4415919e-09 8.2331233e-11 -1.1594768e-09 5.4019212e-09 -128.36119 0 Loop time of 1.58738 on 1 procs for 857 steps with 116 atoms 78.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.360423284 -128.361185381 -128.361185381 Force two-norm initial, final = 0.399819 1.76601e-11 Force max component initial, final = 0.390421 1.51754e-11 Final line search alpha, max atom move = 1 1.51754e-11 Iterations, force evaluations = 857 1714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2569 | 1.2569 | 1.2569 | 0.0 | 79.18 Neigh | 0.082284 | 0.082284 | 0.082284 | 0.0 | 5.18 Comm | 0.047236 | 0.047236 | 0.047236 | 0.0 | 2.98 Output | 0.00018859 | 0.00018859 | 0.00018859 | 0.0 | 0.01 Modify | 0.00096536 | 0.00096536 | 0.00096536 | 0.0 | 0.06 Other | | 0.1998 | | | 12.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48231 ave 48231 max 48231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48231 Ave neighs/atom = 415.784 Neighbor list builds = 76 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1044089 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1044089 -128.34883 -128.34883 23.124509 -8.0404737 -0.72396257 78.137963 -128.34883 0 1044100 -128.34902 -128.34902 1.9564889 9.3183546 -9.937986 6.489098 -128.34902 0 1044200 -128.34907 -128.34907 -0.0028168913 -0.25292618 -0.0561359 0.3006114 -128.34907 0 1044300 -128.34907 -128.34907 0.064820646 0.061495562 0.069510835 0.063455541 -128.34907 0 1044400 -128.34907 -128.34907 -0.0051838023 0.052828313 -0.053235927 -0.015143793 -128.34907 0 1044500 -128.34907 -128.34907 0.00087030598 0.044526697 0.027623734 -0.069539514 -128.34907 0 1044600 -128.34907 -128.34907 3.5862629e-05 0.00026103021 0.00017369472 -0.00032713704 -128.34907 0 1044700 -128.34907 -128.34907 6.4912732e-06 1.4241969e-05 8.8773941e-06 -3.6455437e-06 -128.34907 0 1044800 -128.34907 -128.34907 -4.2515313e-09 -1.1105377e-08 -3.0494386e-08 2.8845169e-08 -128.34907 0 1044862 -128.34907 -128.34907 -7.9941245e-09 9.7724746e-08 -9.4046527e-08 -2.7660593e-08 -128.34907 0 Loop time of 1.78 on 1 procs for 773 steps with 116 atoms 63.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.348825608 -128.349073989 -128.349073989 Force two-norm initial, final = 0.224953 3.94682e-10 Force max component initial, final = 0.219546 2.74607e-10 Final line search alpha, max atom move = 1 2.74607e-10 Iterations, force evaluations = 773 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5273 | 1.5273 | 1.5273 | 0.0 | 85.81 Neigh | 0.042813 | 0.042813 | 0.042813 | 0.0 | 2.41 Comm | 0.043052 | 0.043052 | 0.043052 | 0.0 | 2.42 Output | 0.00023723 | 0.00023723 | 0.00023723 | 0.0 | 0.01 Modify | 0.00096965 | 0.00096965 | 0.00096965 | 0.0 | 0.05 Other | | 0.1656 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48231 ave 48231 max 48231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48231 Ave neighs/atom = 415.784 Neighbor list builds = 42 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1044862 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1044862 -128.34582 -128.34582 8.0435081 1.2985986 0.31209776 22.519828 -128.34582 0 1044900 -128.34584 -128.34584 1.4362844 1.9710079 2.3325116 0.0053336558 -128.34584 0 1045000 -128.34584 -128.34584 0.34866243 0.067856914 1.2377275 -0.25959714 -128.34584 0 1045100 -128.34584 -128.34584 -0.10266268 -0.16485882 0.014765285 -0.15789452 -128.34584 0 1045200 -128.34584 -128.34584 -0.034554849 -0.046470153 0.0070802671 -0.064274662 -128.34584 0 1045300 -128.34584 -128.34584 0.0012808238 0.001752169 0.0016304778 0.00045982449 -128.34584 0 1045400 -128.34584 -128.34584 -4.2247098e-06 6.3168737e-05 -4.0319744e-05 -3.5523123e-05 -128.34584 0 1045431 -128.34584 -128.34584 1.7126686e-05 -0.0001464225 -3.6392627e-05 0.00023419519 -128.34584 0 Loop time of 0.952129 on 1 procs for 569 steps with 116 atoms 79.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.345820753 -128.345840255 -128.345840255 Force two-norm initial, final = 0.0644809 7.85212e-07 Force max component initial, final = 0.0632803 6.58087e-07 Final line search alpha, max atom move = 1 6.58087e-07 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79381 | 0.79381 | 0.79381 | 0.0 | 83.37 Neigh | 0.019788 | 0.019788 | 0.019788 | 0.0 | 2.08 Comm | 0.033679 | 0.033679 | 0.033679 | 0.0 | 3.54 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.02 Modify | 0.0006578 | 0.0006578 | 0.0006578 | 0.0 | 0.07 Other | | 0.104 | | | 10.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48263 ave 48263 max 48263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48263 Ave neighs/atom = 416.06 Neighbor list builds = 22 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1045431 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1045431 -128.35129 -128.35129 -10.541368 3.4485608 -0.033544725 -35.039121 -128.35129 0 1045500 -128.35134 -128.35134 0.49347903 0.020657289 3.5177266 -2.0579467 -128.35134 0 1045600 -128.35134 -128.35134 -0.14864176 -0.19400875 -0.13724268 -0.11467385 -128.35134 0 1045700 -128.35134 -128.35134 -0.0039877599 -0.0056496385 -0.0001052453 -0.0062083958 -128.35134 0 1045800 -128.35134 -128.35134 0.0010191899 0.0005377421 0.0015218996 0.000997928 -128.35134 0 1045900 -128.35134 -128.35134 4.632104e-09 1.3106299e-07 -9.115387e-09 -1.0805129e-07 -128.35134 0 1045901 -128.35134 -128.35134 -2.4223574e-08 2.3129774e-07 -9.7705477e-07 6.7308631e-07 -128.35134 0 Loop time of 0.830528 on 1 procs for 470 steps with 116 atoms 81.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.351289646 -128.351340754 -128.351340754 Force two-norm initial, final = 0.100801 3.43364e-09 Force max component initial, final = 0.0984622 2.74548e-09 Final line search alpha, max atom move = 1 2.74548e-09 Iterations, force evaluations = 470 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65186 | 0.65186 | 0.65186 | 0.0 | 78.49 Neigh | 0.03555 | 0.03555 | 0.03555 | 0.0 | 4.28 Comm | 0.05354 | 0.05354 | 0.05354 | 0.0 | 6.45 Output | 0.00013733 | 0.00013733 | 0.00013733 | 0.0 | 0.02 Modify | 0.00053287 | 0.00053287 | 0.00053287 | 0.0 | 0.06 Other | | 0.08891 | | | 10.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48263 ave 48263 max 48263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48263 Ave neighs/atom = 416.06 Neighbor list builds = 38 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1045901 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1045901 -128.36536 -128.36536 -27.321216 8.4032875 -0.13817497 -90.228759 -128.36536 0 1046000 -128.3657 -128.3657 -1.5919176 0.69415004 -1.4541481 -4.0157546 -128.3657 0 1046100 -128.3657 -128.3657 0.41745034 0.1428507 0.19624707 0.91325325 -128.3657 0 1046200 -128.3657 -128.3657 -0.055761523 -0.022347081 -0.052167389 -0.092770097 -128.3657 0 1046300 -128.3657 -128.3657 0.0019357761 0.0011017475 0.0012917143 0.0034138664 -128.3657 0 1046400 -128.3657 -128.3657 -7.4964535e-05 0.00041300586 1.3242282e-05 -0.00065114174 -128.3657 0 1046500 -128.3657 -128.3657 0.00018707146 0.00040511494 -4.526557e-05 0.000201365 -128.3657 0 1046600 -128.3657 -128.3657 1.8456955e-06 -1.0850329e-06 -1.2425486e-06 7.8646679e-06 -128.3657 0 1046700 -128.3657 -128.3657 -1.7139292e-08 4.4860107e-08 -1.3052574e-08 -8.3225409e-08 -128.3657 0 1046710 -128.3657 -128.3657 -2.1992244e-10 -6.6668718e-10 -1.1281582e-09 1.1350781e-09 -128.3657 0 Loop time of 2.22784 on 1 procs for 809 steps with 116 atoms 62.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.365359708 -128.365703519 -128.365703519 Force two-norm initial, final = 0.259388 1.71555e-11 Force max component initial, final = 0.253538 3.80164e-12 Final line search alpha, max atom move = 1 3.80164e-12 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7559 | 1.7559 | 1.7559 | 0.0 | 78.82 Neigh | 0.13871 | 0.13871 | 0.13871 | 0.0 | 6.23 Comm | 0.054492 | 0.054492 | 0.054492 | 0.0 | 2.45 Output | 0.00025773 | 0.00025773 | 0.00025773 | 0.0 | 0.01 Modify | 0.0011969 | 0.0011969 | 0.0011969 | 0.0 | 0.05 Other | | 0.2773 | | | 12.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48207 ave 48207 max 48207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48207 Ave neighs/atom = 415.578 Neighbor list builds = 76 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1046710 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1046710 -128.38828 -128.38828 -46.177379 10.452983 -2.8323566 -146.15276 -128.38828 0 1046800 -128.38917 -128.38917 1.7864971 4.1743285 2.4249695 -1.2398068 -128.38917 0 1046900 -128.38918 -128.38918 0.41629588 0.42438784 0.28125636 0.54324345 -128.38918 0 1047000 -128.38918 -128.38918 -0.3508874 -0.035224926 -0.72831378 -0.2891235 -128.38918 0 1047100 -128.38918 -128.38918 -0.07436173 0.15845988 -0.21821179 -0.16333328 -128.38918 0 1047200 -128.38918 -128.38918 -0.12586662 -0.23271399 -0.012299386 -0.13258648 -128.38918 0 1047300 -128.38918 -128.38918 -0.02357359 -0.062645583 0.0087610537 -0.016836241 -128.38918 0 1047400 -128.38918 -128.38918 -0.0047855323 -0.005779876 -0.0033527073 -0.0052240136 -128.38918 0 1047500 -128.38918 -128.38918 2.0562703e-05 7.7108963e-05 -1.6547267e-05 1.1264114e-06 -128.38918 0 1047600 -128.38918 -128.38918 -3.2566562e-09 1.3193351e-07 1.2202053e-07 -2.6372401e-07 -128.38918 0 1047653 -128.38918 -128.38918 1.4554857e-08 2.9144274e-08 3.7308678e-08 -2.2788379e-08 -128.38918 0 Loop time of 2.32936 on 1 procs for 943 steps with 116 atoms 72.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.388275487 -128.389184991 -128.389184991 Force two-norm initial, final = 0.419381 1.49893e-10 Force max component initial, final = 0.410635 1.04806e-10 Final line search alpha, max atom move = 1 1.04806e-10 Iterations, force evaluations = 943 1886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8395 | 1.8395 | 1.8395 | 0.0 | 78.97 Neigh | 0.20637 | 0.20637 | 0.20637 | 0.0 | 8.86 Comm | 0.065743 | 0.065743 | 0.065743 | 0.0 | 2.82 Output | 0.00026894 | 0.00026894 | 0.00026894 | 0.0 | 0.01 Modify | 0.001364 | 0.001364 | 0.001364 | 0.0 | 0.06 Other | | 0.2161 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48191 ave 48191 max 48191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48191 Ave neighs/atom = 415.44 Neighbor list builds = 106 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1047653 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1047653 -128.42038 -128.42038 -59.807294 16.68194 0.57537288 -196.67919 -128.42038 0 1047700 -128.42199 -128.42199 7.1828271 4.9194752 12.762973 3.8660336 -128.42199 0 1047800 -128.42209 -128.42209 0.72999482 0.25371257 -1.1845532 3.1208251 -128.42209 0 1047900 -128.4221 -128.4221 0.021296197 0.47336983 -0.55026573 0.14078449 -128.4221 0 1048000 -128.4221 -128.4221 0.082674085 0.054974446 0.054862051 0.13818576 -128.4221 0 1048100 -128.4221 -128.4221 0.0030903801 0.026218734 -0.046758591 0.029810997 -128.4221 0 1048115 -128.4221 -128.4221 -0.0095390377 -0.015003798 0.024426425 -0.03803974 -128.4221 0 Loop time of 1.22516 on 1 procs for 462 steps with 116 atoms 71.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.420384095 -128.422104471 -128.422104471 Force two-norm initial, final = 0.565094 0.000134765 Force max component initial, final = 0.55249 0.000106857 Final line search alpha, max atom move = 1 0.000106857 Iterations, force evaluations = 462 924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87532 | 0.87532 | 0.87532 | 0.0 | 71.45 Neigh | 0.17014 | 0.17014 | 0.17014 | 0.0 | 13.89 Comm | 0.051216 | 0.051216 | 0.051216 | 0.0 | 4.18 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.01 Modify | 0.00063276 | 0.00063276 | 0.00063276 | 0.0 | 0.05 Other | | 0.1277 | | | 10.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48183 ave 48183 max 48183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48183 Ave neighs/atom = 415.371 Neighbor list builds = 108 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1048115 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1048115 -128.46215 -128.46215 -78.005879 18.672971 -1.039314 -251.65129 -128.46215 0 1048200 -128.46493 -128.46493 8.7286547 21.984956 5.7288535 -1.5278454 -128.46493 0 1048300 -128.46498 -128.46498 2.5074167 2.4261106 3.9787313 1.1174082 -128.46498 0 1048400 -128.46498 -128.46498 -0.12089743 -0.05692797 -0.16307166 -0.14269267 -128.46498 0 1048500 -128.46498 -128.46498 -0.4442057 -0.6942804 -0.47220801 -0.16612867 -128.46498 0 1048600 -128.46498 -128.46498 0.022157859 0.015615067 0.077332995 -0.026474485 -128.46498 0 1048700 -128.46498 -128.46498 0.0034889362 -0.0076363201 0.0081758071 0.0099273217 -128.46498 0 1048800 -128.46498 -128.46498 0.0064395834 -0.012776048 0.021338123 0.010756676 -128.46498 0 1048813 -128.46498 -128.46498 -0.0029055162 -0.0015032006 0.0038128578 -0.011026206 -128.46498 0 Loop time of 1.44293 on 1 procs for 698 steps with 116 atoms 88.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.4621475 -128.464983161 -128.464983161 Force two-norm initial, final = 0.722191 3.99286e-05 Force max component initial, final = 0.706733 3.09656e-05 Final line search alpha, max atom move = 1 3.09656e-05 Iterations, force evaluations = 698 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0686 | 1.0686 | 1.0686 | 0.0 | 74.06 Neigh | 0.14912 | 0.14912 | 0.14912 | 0.0 | 10.33 Comm | 0.050409 | 0.050409 | 0.050409 | 0.0 | 3.49 Output | 0.00021267 | 0.00021267 | 0.00021267 | 0.0 | 0.01 Modify | 0.00094271 | 0.00094271 | 0.00094271 | 0.0 | 0.07 Other | | 0.1736 | | | 12.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48167 ave 48167 max 48167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48167 Ave neighs/atom = 415.233 Neighbor list builds = 124 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1048813 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1048813 -128.51411 -128.51411 -95.942621 18.648466 -1.2760998 -305.20023 -128.51411 0 1048900 -128.51821 -128.51821 -0.80613362 1.4852881 -1.9979815 -1.9057074 -128.51821 0 1049000 -128.51833 -128.51833 7.7061786 13.325173 11.374525 -1.5811626 -128.51833 0 1049100 -128.51834 -128.51834 0.56093258 0.38990935 0.60433618 0.6885522 -128.51834 0 1049200 -128.51834 -128.51834 -0.00068182123 -0.00080776568 -0.0023742687 0.0011365707 -128.51834 0 1049300 -128.51834 -128.51834 -0.00019450041 -0.00085465057 -0.00078888206 0.0010600314 -128.51834 0 1049400 -128.51834 -128.51834 -0.00032863097 0.0003464138 -0.00075920539 -0.00057310133 -128.51834 0 1049436 -128.51834 -128.51834 -0.0022638731 -0.0013760756 -0.0068861664 0.0014706228 -128.51834 0 Loop time of 1.45799 on 1 procs for 623 steps with 116 atoms 81.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.514110801 -128.518336131 -128.518336131 Force two-norm initial, final = 0.87497 2.03983e-05 Force max component initial, final = 0.856839 1.93259e-05 Final line search alpha, max atom move = 1 1.93259e-05 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98659 | 0.98659 | 0.98659 | 0.0 | 67.67 Neigh | 0.29129 | 0.29129 | 0.29129 | 0.0 | 19.98 Comm | 0.062349 | 0.062349 | 0.062349 | 0.0 | 4.28 Output | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.01 Modify | 0.00090814 | 0.00090814 | 0.00090814 | 0.0 | 0.06 Other | | 0.1167 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48231 ave 48231 max 48231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48231 Ave neighs/atom = 415.784 Neighbor list builds = 154 Dangerous builds = 108 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1049436 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1049436 -128.57682 -128.57682 -112.44159 18.947591 -0.048369455 -356.22398 -128.57682 0 1049500 -128.58238 -128.58238 -0.68215843 1.6216029 -2.6485336 -1.0195445 -128.58238 0 1049600 -128.5827 -128.5827 3.3841251 -2.7044522 4.1147568 8.7420706 -128.5827 0 1049700 -128.58271 -128.58271 -0.20618322 -0.18934857 -0.23872236 -0.19047874 -128.58271 0 1049800 -128.58271 -128.58271 -0.073079662 -0.028139096 -0.12121102 -0.069888865 -128.58271 0 1049900 -128.58271 -128.58271 0.039699536 0.004991192 0.039570846 0.074536571 -128.58271 0 1050000 -128.58271 -128.58271 0.016865562 -0.016613408 0.031985544 0.035224549 -128.58271 0 1050066 -128.58271 -128.58271 -0.0051212379 0.0056468692 -0.014728691 -0.0062818916 -128.58271 0 Loop time of 1.63736 on 1 procs for 630 steps with 116 atoms 63.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.576820288 -128.582707415 -128.582707415 Force two-norm initial, final = 1.02074 4.82623e-05 Force max component initial, final = 0.999691 4.1317e-05 Final line search alpha, max atom move = 1 4.1317e-05 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1984 | 1.1984 | 1.1984 | 0.0 | 73.19 Neigh | 0.28066 | 0.28066 | 0.28066 | 0.0 | 17.14 Comm | 0.05692 | 0.05692 | 0.05692 | 0.0 | 3.48 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.01 Modify | 0.0007751 | 0.0007751 | 0.0007751 | 0.0 | 0.05 Other | | 0.1004 | | | 6.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48303 ave 48303 max 48303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48303 Ave neighs/atom = 416.405 Neighbor list builds = 126 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1050066 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1050066 -128.65074 -128.65074 -129.82663 15.010574 0.28409052 -404.77457 -128.65074 0 1050100 -128.65782 -128.65782 5.8533939 9.0874175 5.4613085 3.0114556 -128.65782 0 1050200 -128.65846 -128.65846 4.1885701 6.9325961 8.5757523 -2.942638 -128.65846 0 1050300 -128.65851 -128.65851 -0.18953193 0.75678939 0.13267164 -1.4580568 -128.65851 0 1050400 -128.65851 -128.65851 -0.19125564 -0.15405665 -0.23231177 -0.18739849 -128.65851 0 1050500 -128.65851 -128.65851 0.086582939 9.728953e-05 0.10953934 0.15011218 -128.65851 0 1050600 -128.65851 -128.65851 -0.0010104097 -0.0053856716 0.0061434483 -0.0037890059 -128.65851 0 1050645 -128.65851 -128.65851 0.00041834545 0.00049642382 9.969374e-05 0.0006589188 -128.65851 0 Loop time of 1.27182 on 1 procs for 579 steps with 116 atoms 81.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.650736394 -128.658512471 -128.658512471 Force two-norm initial, final = 1.15903 4.09357e-06 Force max component initial, final = 1.13542 1.84833e-06 Final line search alpha, max atom move = 1 1.84833e-06 Iterations, force evaluations = 579 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90491 | 0.90491 | 0.90491 | 0.0 | 71.15 Neigh | 0.19609 | 0.19609 | 0.19609 | 0.0 | 15.42 Comm | 0.058181 | 0.058181 | 0.058181 | 0.0 | 4.57 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.01 Modify | 0.00080776 | 0.00080776 | 0.00080776 | 0.0 | 0.06 Other | | 0.1117 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48311 ave 48311 max 48311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48311 Ave neighs/atom = 416.474 Neighbor list builds = 146 Dangerous builds = 101 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1050645 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1050645 -128.73594 -128.73594 -148.16678 5.627484 1.2170953 -451.34492 -128.73594 0 1050700 -128.7452 -128.7452 7.1972351 -1.776355 12.719662 10.648398 -128.7452 0 1050800 -128.74573 -128.74573 0.41893705 0.33050571 -0.86283552 1.7891409 -128.74573 0 1050900 -128.74575 -128.74575 -0.49539949 -0.21871645 -0.77672418 -0.49075785 -128.74575 0 1051000 -128.74576 -128.74576 0.05952842 -0.041805636 0.1234444 0.096946498 -128.74576 0 1051100 -128.74576 -128.74576 -0.016494713 -0.023217075 -0.025031144 -0.0012359191 -128.74576 0 1051200 -128.74576 -128.74576 -0.025559029 -0.019518176 -0.06443976 0.0072808485 -128.74576 0 1051300 -128.74576 -128.74576 -0.00065370549 0.0010508744 -0.0014287718 -0.001583219 -128.74576 0 1051400 -128.74576 -128.74576 -0.00022481988 -0.00019978705 -0.00022031051 -0.00025436208 -128.74576 0 1051480 -128.74576 -128.74576 -1.5944356e-07 7.1267003e-07 -1.3526738e-06 1.6167305e-07 -128.74576 0 Loop time of 1.79697 on 1 procs for 835 steps with 116 atoms 80.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.735937504 -128.745756983 -128.745756983 Force two-norm initial, final = 1.29131 4.31735e-09 Force max component initial, final = 1.26539 3.79039e-09 Final line search alpha, max atom move = 1 3.79039e-09 Iterations, force evaluations = 835 1670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3748 | 1.3748 | 1.3748 | 0.0 | 76.51 Neigh | 0.19018 | 0.19018 | 0.19018 | 0.0 | 10.58 Comm | 0.073883 | 0.073883 | 0.073883 | 0.0 | 4.11 Output | 0.00021744 | 0.00021744 | 0.00021744 | 0.0 | 0.01 Modify | 0.0010259 | 0.0010259 | 0.0010259 | 0.0 | 0.06 Other | | 0.1568 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48335 ave 48335 max 48335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48335 Ave neighs/atom = 416.681 Neighbor list builds = 182 Dangerous builds = 125 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1051480 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1051480 -128.83166 -128.83166 -160.5507 -3.7912867 5.7932274 -483.65405 -128.83166 0 1051500 -128.8416 -128.8416 -74.227411 -127.83779 -9.518715 -85.325731 -128.8416 0 1051600 -128.84312 -128.84312 7.4111395 -5.8829646 19.313997 8.8023858 -128.84312 0 1051700 -128.8433 -128.8433 -1.2760879 0.12569483 -3.5439614 -0.40999708 -128.8433 0 1051800 -128.8433 -128.8433 -0.055077674 -0.043216367 -0.061733236 -0.060283419 -128.8433 0 1051900 -128.8433 -128.8433 -0.028414801 -0.057206133 -0.028622167 0.0005838976 -128.8433 0 1052000 -128.8433 -128.8433 -0.0032862393 -0.015606676 -0.0020777068 0.007825665 -128.8433 0 1052100 -128.8433 -128.8433 -0.018917021 -0.0078415809 -0.019293686 -0.029615796 -128.8433 0 1052200 -128.8433 -128.8433 0.00069317704 -0.0019756498 0.0098134234 -0.0057582425 -128.8433 0 1052300 -128.8433 -128.8433 -1.1927114e-07 7.0937219e-07 -2.9892965e-06 1.9221109e-06 -128.8433 0 1052400 -128.8433 -128.8433 -4.469517e-09 -2.752138e-09 -1.6627028e-08 5.9706151e-09 -128.8433 0 1052500 -128.8433 -128.8433 2.2397775e-08 3.3108851e-08 2.0344643e-08 1.373983e-08 -128.8433 0 1052540 -128.8433 -128.8433 5.4539975e-09 9.0227737e-09 6.5163095e-09 8.2290943e-10 -128.8433 0 Loop time of 2.73614 on 1 procs for 1060 steps with 116 atoms 61.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.83166482 -128.843303236 -128.843303236 Force two-norm initial, final = 1.3841 3.13656e-11 Force max component initial, final = 1.35518 2.52633e-11 Final line search alpha, max atom move = 1 2.52633e-11 Iterations, force evaluations = 1060 2120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1119 | 2.1119 | 2.1119 | 0.0 | 77.19 Neigh | 0.27821 | 0.27821 | 0.27821 | 0.0 | 10.17 Comm | 0.094169 | 0.094169 | 0.094169 | 0.0 | 3.44 Output | 0.00030398 | 0.00030398 | 0.00030398 | 0.0 | 0.01 Modify | 0.0013273 | 0.0013273 | 0.0013273 | 0.0 | 0.05 Other | | 0.2502 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48393 ave 48393 max 48393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48393 Ave neighs/atom = 417.181 Neighbor list builds = 170 Dangerous builds = 115 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1052540 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1052540 -128.93544 -128.93544 -170.58991 -20.467281 11.798714 -503.10117 -128.93544 0 1052600 -128.94763 -128.94763 -36.433367 61.854365 -80.523062 -90.631406 -128.94763 0 1052700 -128.94835 -128.94835 10.826631 7.8259433 -2.0585743 26.712522 -128.94835 0 1052800 -128.94838 -128.94838 0.30668359 0.45654696 0.11839462 0.34510918 -128.94838 0 1052900 -128.94838 -128.94838 -0.11925292 -0.10899472 -0.13928513 -0.1094789 -128.94838 0 1053000 -128.94838 -128.94838 0.082639432 0.072508624 0.044753319 0.13065635 -128.94838 0 1053100 -128.94838 -128.94838 0.053655621 0.033865306 -0.0063283165 0.13342987 -128.94838 0 1053200 -128.94838 -128.94838 0.018354603 0.043979762 -0.012224143 0.023308189 -128.94838 0 1053300 -128.94838 -128.94838 0.037915989 0.010925172 0.055212727 0.047610069 -128.94838 0 1053321 -128.94838 -128.94838 0.024640259 0.031316736 0.042805618 -0.00020157643 -128.94838 0 Loop time of 2.02778 on 1 procs for 781 steps with 116 atoms 64.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.935443058 -128.948383168 -128.948383168 Force two-norm initial, final = 1.44121 0.000155584 Force max component initial, final = 1.40881 0.000119797 Final line search alpha, max atom move = 1 0.000119797 Iterations, force evaluations = 781 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4173 | 1.4173 | 1.4173 | 0.0 | 69.90 Neigh | 0.33341 | 0.33341 | 0.33341 | 0.0 | 16.44 Comm | 0.080997 | 0.080997 | 0.080997 | 0.0 | 3.99 Output | 0.00022721 | 0.00022721 | 0.00022721 | 0.0 | 0.01 Modify | 0.0010407 | 0.0010407 | 0.0010407 | 0.0 | 0.05 Other | | 0.1948 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48403 ave 48403 max 48403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48403 Ave neighs/atom = 417.267 Neighbor list builds = 200 Dangerous builds = 143 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1053321 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1053321 -129.04252 -129.04252 -171.15512 -40.007442 23.335587 -496.7935 -129.04252 0 1053400 -129.05501 -129.05501 22.716532 -6.728846 27.916086 46.962356 -129.05501 0 1053500 -129.05532 -129.05532 -1.7199141 -2.3420417 2.8523605 -5.670061 -129.05532 0 1053600 -129.05533 -129.05533 -0.39064187 0.83724182 -0.39514506 -1.6140224 -129.05533 0 1053700 -129.05533 -129.05533 0.14483631 0.63580518 -0.39342385 0.19212759 -129.05533 0 1053800 -129.05533 -129.05533 0.07377182 -0.029941273 0.21135469 0.039902037 -129.05533 0 1053900 -129.05533 -129.05533 0.013536935 -0.15205823 -0.17726166 0.36993069 -129.05533 0 1054000 -129.05533 -129.05533 -0.05666596 -0.072121513 -0.15480427 0.056927905 -129.05533 0 1054100 -129.05533 -129.05533 -0.00044411566 -0.0004828842 -0.00047852864 -0.00037093413 -129.05533 0 1054200 -129.05533 -129.05533 -8.0651647e-06 9.5417101e-05 -6.5389114e-05 -5.4223481e-05 -129.05533 0 1054300 -129.05533 -129.05533 -2.2711609e-08 -1.1190694e-07 8.8818433e-08 -4.504632e-08 -129.05533 0 1054348 -129.05533 -129.05533 -1.2739877e-07 -2.272539e-07 -2.5623388e-08 -1.2931902e-07 -129.05533 0 Loop time of 1.97337 on 1 procs for 1027 steps with 116 atoms 79.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.042517671 -129.055334252 -129.055334252 Force two-norm initial, final = 1.42777 7.3803e-10 Force max component initial, final = 1.39027 6.35514e-10 Final line search alpha, max atom move = 1 6.35514e-10 Iterations, force evaluations = 1027 2054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5279 | 1.5279 | 1.5279 | 0.0 | 77.43 Neigh | 0.18686 | 0.18686 | 0.18686 | 0.0 | 9.47 Comm | 0.077781 | 0.077781 | 0.077781 | 0.0 | 3.94 Output | 0.00026536 | 0.00026536 | 0.00026536 | 0.0 | 0.01 Modify | 0.017244 | 0.017244 | 0.017244 | 0.0 | 0.87 Other | | 0.1633 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48449 ave 48449 max 48449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48449 Ave neighs/atom = 417.664 Neighbor list builds = 184 Dangerous builds = 120 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1054348 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1054348 -129.14402 -129.14402 -160.51598 -65.515142 38.664286 -454.69709 -129.14402 0 1054400 -129.15411 -129.15411 -9.0797629 -21.257254 5.3171708 -11.299206 -129.15411 0 1054500 -129.15485 -129.15485 -0.37302149 -0.67456767 3.7626015 -4.2070983 -129.15485 0 1054600 -129.15489 -129.15489 0.49007644 0.28094813 0.15221396 1.0370672 -129.15489 0 1054700 -129.15489 -129.15489 0.028002953 0.050292068 -0.099122897 0.13283969 -129.15489 0 1054800 -129.15489 -129.15489 0.010727433 -0.0030628156 0.0054519693 0.029793144 -129.15489 0 1054900 -129.15489 -129.15489 0.018959887 0.025742645 0.023324194 0.007812822 -129.15489 0 1055000 -129.15489 -129.15489 0.0016973505 -0.01012146 0.0090009466 0.0062125651 -129.15489 0 1055083 -129.15489 -129.15489 0.0023835243 0.0020955413 0.002497829 0.0025572025 -129.15489 0 Loop time of 1.35299 on 1 procs for 735 steps with 116 atoms 88.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.144019174 -129.154894448 -129.154894448 Force two-norm initial, final = 1.31876 1.59338e-05 Force max component initial, final = 1.2717 7.15282e-06 Final line search alpha, max atom move = 1 7.15282e-06 Iterations, force evaluations = 735 1470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98996 | 0.98996 | 0.98996 | 0.0 | 73.17 Neigh | 0.16141 | 0.16141 | 0.16141 | 0.0 | 11.93 Comm | 0.061129 | 0.061129 | 0.061129 | 0.0 | 4.52 Output | 0.00017738 | 0.00017738 | 0.00017738 | 0.0 | 0.01 Modify | 0.00097966 | 0.00097966 | 0.00097966 | 0.0 | 0.07 Other | | 0.1393 | | | 10.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48513 ave 48513 max 48513 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48513 Ave neighs/atom = 418.216 Neighbor list builds = 168 Dangerous builds = 113 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1055083 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1055083 -129.22804 -129.22804 -130.59412 -90.886926 61.624837 -362.52027 -129.22804 0 1055100 -129.23377 -129.23377 -9.2328676 116.92127 -62.839353 -81.780522 -129.23377 0 1055200 -129.23493 -129.23493 -0.4837766 -1.5097814 1.2723844 -1.2139328 -129.23493 0 1055300 -129.23496 -129.23496 -0.19000374 -0.40845783 -0.3487275 0.18717412 -129.23496 0 1055400 -129.23497 -129.23497 0.33780523 0.07685118 0.67941575 0.25714876 -129.23497 0 1055500 -129.23497 -129.23497 0.071620316 -0.040362031 0.38157303 -0.12635005 -129.23497 0 1055600 -129.23497 -129.23497 0.0010271743 0.16621245 -0.18839355 0.025262616 -129.23497 0 1055700 -129.23497 -129.23497 0.00027884037 0.0020512563 0.0026049524 -0.0038196877 -129.23497 0 1055720 -129.23497 -129.23497 0.00011621671 0.00030769109 0.00092686673 -0.00088590768 -129.23497 0 Loop time of 1.60843 on 1 procs for 637 steps with 116 atoms 64.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.228043429 -129.234966876 -129.234966876 Force two-norm initial, final = 1.08245 4.53014e-06 Force max component initial, final = 1.01335 2.58946e-06 Final line search alpha, max atom move = 1 2.58946e-06 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2682 | 1.2682 | 1.2682 | 0.0 | 78.85 Neigh | 0.1381 | 0.1381 | 0.1381 | 0.0 | 8.59 Comm | 0.057889 | 0.057889 | 0.057889 | 0.0 | 3.60 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.01 Modify | 0.00073528 | 0.00073528 | 0.00073528 | 0.0 | 0.05 Other | | 0.1433 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48553 ave 48553 max 48553 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48553 Ave neighs/atom = 418.56 Neighbor list builds = 146 Dangerous builds = 99 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1055720 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1055720 -129.28172 -129.28172 -88.741397 -119.03734 85.153776 -232.34063 -129.28172 0 1055800 -129.28435 -129.28435 -2.7108494 -7.7674719 -5.6362487 5.2711724 -129.28435 0 1055900 -129.28443 -129.28443 0.003175805 -0.72912143 0.9277863 -0.18913745 -129.28443 0 1056000 -129.28443 -129.28443 0.51228301 0.59082767 0.23169979 0.71432158 -129.28443 0 1056100 -129.28443 -129.28443 -0.045717175 -0.070099488 0.22682702 -0.29387906 -129.28443 0 1056200 -129.28443 -129.28443 0.047074038 0.12367744 0.025207765 -0.0076630893 -129.28443 0 1056300 -129.28443 -129.28443 -0.056048828 -0.1195901 -0.049255004 0.00069862145 -129.28443 0 1056400 -129.28443 -129.28443 0.009533304 -0.0087789873 0.056230504 -0.018851604 -129.28443 0 1056500 -129.28443 -129.28443 -0.0016865183 -0.0075679004 -0.0023796953 0.0048880409 -129.28443 0 1056600 -129.28443 -129.28443 0.000182617 0.000288981 0.00010547578 0.00015339422 -129.28443 0 1056700 -129.28443 -129.28443 2.6938166e-06 2.5845565e-06 2.2865322e-06 3.2103611e-06 -129.28443 0 1056800 -129.28443 -129.28443 -2.6204867e-10 1.3148885e-08 -1.4330913e-08 3.9588205e-10 -129.28443 0 1056849 -129.28443 -129.28443 -2.5586076e-09 -4.1075502e-09 -1.3841589e-08 1.0273317e-08 -129.28443 0 Loop time of 3.30994 on 1 procs for 1129 steps with 116 atoms 56.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.281721808 -129.284434755 -129.284434755 Force two-norm initial, final = 0.780327 6.93913e-11 Force max component initial, final = 0.649195 3.86573e-11 Final line search alpha, max atom move = 1 3.86573e-11 Iterations, force evaluations = 1129 2258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4959 | 2.4959 | 2.4959 | 0.0 | 75.41 Neigh | 0.34179 | 0.34179 | 0.34179 | 0.0 | 10.33 Comm | 0.10185 | 0.10185 | 0.10185 | 0.0 | 3.08 Output | 0.00030422 | 0.00030422 | 0.00030422 | 0.0 | 0.01 Modify | 0.0014312 | 0.0014312 | 0.0014312 | 0.0 | 0.04 Other | | 0.3687 | | | 11.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48537 ave 48537 max 48537 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48537 Ave neighs/atom = 418.422 Neighbor list builds = 177 Dangerous builds = 123 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1056849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1056849 -129.29832 -129.29832 -25.097964 -122.21926 111.71193 -64.786566 -129.29832 0 1056900 -129.2986 -129.2986 -2.8111875 0.93736499 -5.1376307 -4.2332968 -129.2986 0 1057000 -129.2986 -129.2986 0.06158235 0.076809247 -0.56344804 0.67138585 -129.2986 0 1057100 -129.2986 -129.2986 -0.015466548 -0.023886763 -0.034507912 0.01199503 -129.2986 0 1057200 -129.2986 -129.2986 0.00070533695 0.00090433775 0.00042423106 0.00078744204 -129.2986 0 1057300 -129.2986 -129.2986 -2.09673e-06 -2.3696087e-06 -1.8553717e-06 -2.0652097e-06 -129.2986 0 1057400 -129.2986 -129.2986 -8.3656373e-09 -7.4155991e-09 -5.2231987e-09 -1.2458114e-08 -129.2986 0 1057414 -129.2986 -129.2986 3.9667412e-09 3.7001301e-09 4.9156255e-09 3.2844679e-09 -129.2986 0 Loop time of 0.969855 on 1 procs for 565 steps with 116 atoms 85.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.298318207 -129.298604965 -129.298604965 Force two-norm initial, final = 0.498376 1.99011e-11 Force max component initial, final = 0.341412 1.37271e-11 Final line search alpha, max atom move = 1 1.37271e-11 Iterations, force evaluations = 565 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7885 | 0.7885 | 0.7885 | 0.0 | 81.30 Neigh | 0.04889 | 0.04889 | 0.04889 | 0.0 | 5.04 Comm | 0.04757 | 0.04757 | 0.04757 | 0.0 | 4.90 Output | 0.00014329 | 0.00014329 | 0.00014329 | 0.0 | 0.01 Modify | 0.00064993 | 0.00064993 | 0.00064993 | 0.0 | 0.07 Other | | 0.0841 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48537 ave 48537 max 48537 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48537 Ave neighs/atom = 418.422 Neighbor list builds = 46 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1057414 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1057414 -129.28164 -129.28164 29.434391 -119.55643 126.62534 81.234272 -129.28164 0 1057500 -129.28203 -129.28203 -0.11022238 -0.066076512 0.077475577 -0.3420662 -129.28203 0 1057600 -129.28204 -129.28204 -0.44906 -0.36479047 -0.82494723 -0.15744229 -129.28204 0 1057700 -129.28204 -129.28204 -0.2872755 -0.32527465 -0.56828422 0.03173239 -129.28204 0 1057800 -129.28204 -129.28204 -0.045041984 -0.05784974 -0.060213562 -0.017062649 -129.28204 0 1057888 -129.28204 -129.28204 -0.01467728 -0.026960123 -0.00245004 -0.014621677 -129.28204 0 Loop time of 0.866198 on 1 procs for 474 steps with 116 atoms 79.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.281641449 -129.282039567 -129.282039567 Force two-norm initial, final = 0.539228 0.000110958 Force max component initial, final = 0.353696 7.53321e-05 Final line search alpha, max atom move = 1 7.53321e-05 Iterations, force evaluations = 474 948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62791 | 0.62791 | 0.62791 | 0.0 | 72.49 Neigh | 0.089822 | 0.089822 | 0.089822 | 0.0 | 10.37 Comm | 0.050679 | 0.050679 | 0.050679 | 0.0 | 5.85 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.01 Modify | 0.0005672 | 0.0005672 | 0.0005672 | 0.0 | 0.07 Other | | 0.09712 | | | 11.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48553 ave 48553 max 48553 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48553 Ave neighs/atom = 418.56 Neighbor list builds = 64 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1057888 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1057888 -129.2439 -129.2439 70.061439 -105.67702 131.99971 183.86163 -129.2439 0 1057900 -129.24514 -129.24514 58.860646 16.893705 109.57043 50.117807 -129.24514 0 1058000 -129.24549 -129.24549 -0.26016258 -0.39545438 -0.55767543 0.17264207 -129.24549 0 1058100 -129.24549 -129.24549 0.048840109 -0.51055299 0.36815252 0.2889208 -129.24549 0 1058200 -129.2455 -129.2455 0.17248763 0.22780279 0.3510512 -0.061391079 -129.2455 0 1058300 -129.2455 -129.2455 0.097720803 0.2255962 0.11801805 -0.050451841 -129.2455 0 1058400 -129.2455 -129.2455 0.031629138 -0.015618131 0.033706385 0.07679916 -129.2455 0 1058500 -129.2455 -129.2455 0.021764669 0.029116567 -0.021030167 0.057207608 -129.2455 0 1058600 -129.2455 -129.2455 0.0061234708 0.0033182096 0.012740864 0.0023113387 -129.2455 0 1058700 -129.2455 -129.2455 0.0068210439 0.0068697051 0.022118538 -0.0085251116 -129.2455 0 1058797 -129.2455 -129.2455 -0.00023009536 -0.0012342597 0.00014589592 0.00039807768 -129.2455 0 Loop time of 1.50458 on 1 procs for 909 steps with 116 atoms 86.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.243898236 -129.245495241 -129.245495241 Force two-norm initial, final = 0.707212 3.77786e-06 Force max component initial, final = 0.513611 3.44934e-06 Final line search alpha, max atom move = 1 3.44934e-06 Iterations, force evaluations = 909 1818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2136 | 1.2136 | 1.2136 | 0.0 | 80.66 Neigh | 0.070603 | 0.070603 | 0.070603 | 0.0 | 4.69 Comm | 0.06148 | 0.06148 | 0.06148 | 0.0 | 4.09 Output | 0.00021386 | 0.00021386 | 0.00021386 | 0.0 | 0.01 Modify | 0.0010717 | 0.0010717 | 0.0010717 | 0.0 | 0.07 Other | | 0.1576 | | | 10.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48569 ave 48569 max 48569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48569 Ave neighs/atom = 418.698 Neighbor list builds = 80 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1058797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1058797 -129.19792 -129.19792 86.098899 -89.457031 118.34582 229.4079 -129.19792 0 1058800 -129.19814 -129.19814 42.329612 18.593275 13.908705 94.486855 -129.19814 0 1058900 -129.2003 -129.2003 0.58880065 0.15237665 1.1016697 0.51235562 -129.2003 0 1059000 -129.20031 -129.20031 -0.52916795 -1.1165469 -0.52160292 0.050645992 -129.20031 0 1059100 -129.20032 -129.20032 -0.10958901 0.5065009 -1.0498613 0.2145934 -129.20032 0 1059200 -129.20032 -129.20032 0.19003251 0.33791013 0.30677309 -0.074585676 -129.20032 0 1059300 -129.20032 -129.20032 -0.020760232 -0.013269213 -0.0094557208 -0.039555763 -129.20032 0 1059400 -129.20032 -129.20032 -0.002643602 -0.0017452754 -0.0031317953 -0.0030537352 -129.20032 0 1059500 -129.20032 -129.20032 0.00028271548 0.00035453702 0.00037464161 0.00011896782 -129.20032 0 1059540 -129.20032 -129.20032 4.2988743e-06 -0.00021702644 0.00022387399 6.0490667e-06 -129.20032 0 Loop time of 1.87798 on 1 procs for 743 steps with 116 atoms 66.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.197920777 -129.200318044 -129.200318044 Force two-norm initial, final = 0.776699 1.08921e-06 Force max component initial, final = 0.640965 6.25569e-07 Final line search alpha, max atom move = 1 6.25569e-07 Iterations, force evaluations = 743 1486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5256 | 1.5256 | 1.5256 | 0.0 | 81.24 Neigh | 0.11814 | 0.11814 | 0.11814 | 0.0 | 6.29 Comm | 0.090947 | 0.090947 | 0.090947 | 0.0 | 4.84 Output | 0.00020576 | 0.00020576 | 0.00020576 | 0.0 | 0.01 Modify | 0.0010114 | 0.0010114 | 0.0010114 | 0.0 | 0.05 Other | | 0.1421 | | | 7.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48513 ave 48513 max 48513 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48513 Ave neighs/atom = 418.216 Neighbor list builds = 104 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1059540 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1059540 -129.15264 -129.15264 87.152099 -73.797594 101.1682 234.0857 -129.15264 0 1059600 -129.15496 -129.15496 -0.91693278 2.7981969 -2.0406695 -3.5083257 -129.15496 0 1059700 -129.15503 -129.15503 1.7152652 2.460441 1.8617536 0.82360097 -129.15503 0 1059800 -129.15504 -129.15504 -0.022612178 -0.097145362 0.061887828 -0.032579001 -129.15504 0 1059900 -129.15504 -129.15504 -0.083964389 0.050918547 -0.23390876 -0.068902949 -129.15504 0 1060000 -129.15504 -129.15504 0.0019223123 0.0038718147 0.0038444037 -0.0019492814 -129.15504 0 1060100 -129.15504 -129.15504 3.6297151e-06 -8.9647781e-05 3.7487956e-05 6.304897e-05 -129.15504 0 1060200 -129.15504 -129.15504 -3.5102419e-06 -4.853755e-06 -3.8804632e-06 -1.7965075e-06 -129.15504 0 1060300 -129.15504 -129.15504 -5.643461e-09 -1.3713337e-08 -2.5862253e-09 -6.3082032e-10 -129.15504 0 1060397 -129.15504 -129.15504 8.1557646e-10 1.5447309e-09 2.5306315e-09 -1.628633e-09 -129.15504 0 Loop time of 2.65232 on 1 procs for 857 steps with 116 atoms 55.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.152643073 -129.155038753 -129.155038753 Force two-norm initial, final = 0.755818 1.23306e-11 Force max component initial, final = 0.654188 7.07331e-12 Final line search alpha, max atom move = 1 7.07331e-12 Iterations, force evaluations = 857 1714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0367 | 2.0367 | 2.0367 | 0.0 | 76.79 Neigh | 0.20907 | 0.20907 | 0.20907 | 0.0 | 7.88 Comm | 0.1214 | 0.1214 | 0.1214 | 0.0 | 4.58 Output | 0.00026321 | 0.00026321 | 0.00026321 | 0.0 | 0.01 Modify | 0.0011048 | 0.0011048 | 0.0011048 | 0.0 | 0.04 Other | | 0.2838 | | | 10.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48473 ave 48473 max 48473 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48473 Ave neighs/atom = 417.871 Neighbor list builds = 116 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1060397 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1060397 -129.11333 -129.11333 77.553581 -55.747989 82.616746 205.79199 -129.11333 0 1060400 -129.11347 -129.11347 41.364427 25.259094 18.283709 80.550478 -129.11347 0 1060500 -129.11517 -129.11517 4.2693715 -0.53177989 8.885534 4.4543604 -129.11517 0 1060600 -129.11518 -129.11518 0.3814127 1.315418 -0.6278608 0.45668088 -129.11518 0 1060700 -129.11519 -129.11519 0.033834411 0.027392171 0.015515527 0.058595535 -129.11519 0 1060800 -129.11519 -129.11519 -0.012751165 -0.01289877 -0.013162763 -0.012191963 -129.11519 0 1060900 -129.11519 -129.11519 0.00019951401 0.00021112977 0.00033877565 4.8636607e-05 -129.11519 0 1060944 -129.11519 -129.11519 0.00047408642 0.00052313228 0.00041251441 0.00048661258 -129.11519 0 Loop time of 1.69822 on 1 procs for 547 steps with 116 atoms 52.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.113326054 -129.115185614 -129.115185614 Force two-norm initial, final = 0.651629 2.32902e-06 Force max component initial, final = 0.575253 1.46277e-06 Final line search alpha, max atom move = 1 1.46277e-06 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2992 | 1.2992 | 1.2992 | 0.0 | 76.50 Neigh | 0.17827 | 0.17827 | 0.17827 | 0.0 | 10.50 Comm | 0.063908 | 0.063908 | 0.063908 | 0.0 | 3.76 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.01 Modify | 0.00072145 | 0.00072145 | 0.00072145 | 0.0 | 0.04 Other | | 0.156 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48481 ave 48481 max 48481 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48481 Ave neighs/atom = 417.94 Neighbor list builds = 101 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1060944 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1060944 -129.08276 -129.08276 59.314324 -41.160531 59.247426 159.85608 -129.08276 0 1061000 -129.08384 -129.08384 -4.4516224 -1.4706937 -11.917389 0.033215159 -129.08384 0 1061100 -129.08389 -129.08389 0.50162736 0.2377391 1.6439091 -0.37676611 -129.08389 0 1061200 -129.08389 -129.08389 0.1618267 0.50534963 0.079202623 -0.099072165 -129.08389 0 1061300 -129.08389 -129.08389 0.0082256218 0.068764158 0.0079738875 -0.05206118 -129.08389 0 1061400 -129.08389 -129.08389 -0.0019524461 0.048445253 0.15949846 -0.21380105 -129.08389 0 1061500 -129.08389 -129.08389 0.00054446856 0.0014321529 0.00064572094 -0.00044446811 -129.08389 0 1061564 -129.08389 -129.08389 -0.0045007221 -0.0067395579 0.0015678272 -0.0083304357 -129.08389 0 Loop time of 1.59909 on 1 procs for 620 steps with 116 atoms 69.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.082755601 -129.083892944 -129.083892944 Force two-norm initial, final = 0.500197 3.04699e-05 Force max component initial, final = 0.446945 2.32906e-05 Final line search alpha, max atom move = 1 2.32906e-05 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1843 | 1.1843 | 1.1843 | 0.0 | 74.06 Neigh | 0.17415 | 0.17415 | 0.17415 | 0.0 | 10.89 Comm | 0.076298 | 0.076298 | 0.076298 | 0.0 | 4.77 Output | 0.00020909 | 0.00020909 | 0.00020909 | 0.0 | 0.01 Modify | 0.00094295 | 0.00094295 | 0.00094295 | 0.0 | 0.06 Other | | 0.1632 | | | 10.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48497 ave 48497 max 48497 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48497 Ave neighs/atom = 418.078 Neighbor list builds = 84 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1061564 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1061564 -129.06244 -129.06244 41.071144 -24.613829 39.767814 108.05945 -129.06244 0 1061600 -129.06292 -129.06292 1.1514902 2.1114092 0.23971946 1.1033419 -129.06292 0 1061700 -129.06295 -129.06295 -2.5191568 1.7969954 -4.7158776 -4.6385882 -129.06295 0 1061800 -129.06295 -129.06295 -0.0067065917 -0.031558257 0.017945051 -0.00650657 -129.06295 0 1061900 -129.06295 -129.06295 -0.023301094 -0.014262671 -0.0079420058 -0.047698604 -129.06295 0 1062000 -129.06295 -129.06295 -0.0020256138 -0.0028236272 -0.0001823904 -0.0030708238 -129.06295 0 1062100 -129.06295 -129.06295 -3.1469515e-05 -0.00055671219 0.00070194695 -0.00023964331 -129.06295 0 1062200 -129.06295 -129.06295 -2.4704269e-06 0.00015938095 -0.00014223818 -2.4554044e-05 -129.06295 0 1062300 -129.06295 -129.06295 5.3229464e-09 5.4551506e-06 -7.9050132e-06 2.4658315e-06 -129.06295 0 1062400 -129.06295 -129.06295 8.8229561e-10 -1.2147811e-09 4.8455069e-10 3.3771173e-09 -129.06295 0 1062457 -129.06295 -129.06295 1.0085054e-09 1.514467e-09 5.3056555e-10 9.8048353e-10 -129.06295 0 Loop time of 2.19044 on 1 procs for 893 steps with 116 atoms 71.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.062436233 -129.062953803 -129.062953803 Force two-norm initial, final = 0.335788 7.22369e-12 Force max component initial, final = 0.302177 4.23569e-12 Final line search alpha, max atom move = 1 4.23569e-12 Iterations, force evaluations = 893 1786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7486 | 1.7486 | 1.7486 | 0.0 | 79.83 Neigh | 0.10175 | 0.10175 | 0.10175 | 0.0 | 4.65 Comm | 0.072497 | 0.072497 | 0.072497 | 0.0 | 3.31 Output | 0.00027442 | 0.00027442 | 0.00027442 | 0.0 | 0.01 Modify | 0.0012946 | 0.0012946 | 0.0012946 | 0.0 | 0.06 Other | | 0.266 | | | 12.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48537 ave 48537 max 48537 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48537 Ave neighs/atom = 418.422 Neighbor list builds = 78 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1062457 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1062457 -129.05315 -129.05315 18.752555 -12.957451 18.449802 50.765316 -129.05315 0 1062500 -129.05326 -129.05326 -1.1283104 -1.1219671 -1.5750468 -0.68791732 -129.05326 0 1062600 -129.05326 -129.05326 0.28755136 0.27161923 0.29965123 0.29138362 -129.05326 0 1062700 -129.05326 -129.05326 -0.030344682 -0.016705283 -0.025281235 -0.049047528 -129.05326 0 1062800 -129.05326 -129.05326 -6.1932502e-05 -0.00082559019 -0.0014893419 0.0021291346 -129.05326 0 1062846 -129.05326 -129.05326 -0.003110886 0.00091275729 -0.0068360911 -0.0034093243 -129.05326 0 Loop time of 0.712621 on 1 procs for 389 steps with 116 atoms 98.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.053149187 -129.053263313 -129.053263313 Force two-norm initial, final = 0.158342 2.16656e-05 Force max component initial, final = 0.141977 1.91196e-05 Final line search alpha, max atom move = 1 1.91196e-05 Iterations, force evaluations = 389 778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56128 | 0.56128 | 0.56128 | 0.0 | 78.76 Neigh | 0.047186 | 0.047186 | 0.047186 | 0.0 | 6.62 Comm | 0.026639 | 0.026639 | 0.026639 | 0.0 | 3.74 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.02 Modify | 0.00050235 | 0.00050235 | 0.00050235 | 0.0 | 0.07 Other | | 0.0769 | | | 10.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48499 ave 48499 max 48499 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48499 Ave neighs/atom = 418.095 Neighbor list builds = 42 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1062846 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1062846 -129.05501 -129.05501 -3.7037228 0.50846586 -3.1026508 -8.5169836 -129.05501 0 1062900 -129.05501 -129.05501 -0.58953185 -0.49607891 -0.078715769 -1.1938009 -129.05501 0 1063000 -129.05501 -129.05501 0.018233068 0.016358905 0.0023577846 0.035982513 -129.05501 0 1063100 -129.05501 -129.05501 0.007023592 0.04266079 -0.0084250841 -0.01316493 -129.05501 0 1063200 -129.05501 -129.05501 0.00022306117 0.00026651449 0.00011080867 0.00029186036 -129.05501 0 1063243 -129.05501 -129.05501 -0.0013581195 -0.001478572 -0.0012883807 -0.0013074059 -129.05501 0 Loop time of 0.889122 on 1 procs for 397 steps with 116 atoms 71.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.055009086 -129.05501206 -129.05501206 Force two-norm initial, final = 0.0258362 8.08e-06 Force max component initial, final = 0.023821 4.13535e-06 Final line search alpha, max atom move = 1 4.13535e-06 Iterations, force evaluations = 397 794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75039 | 0.75039 | 0.75039 | 0.0 | 84.40 Neigh | 0.0040536 | 0.0040536 | 0.0040536 | 0.0 | 0.46 Comm | 0.023991 | 0.023991 | 0.023991 | 0.0 | 2.70 Output | 0.00010324 | 0.00010324 | 0.00010324 | 0.0 | 0.01 Modify | 0.00055552 | 0.00055552 | 0.00055552 | 0.0 | 0.06 Other | | 0.11 | | | 12.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48592 ave 48592 max 48592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48592 Ave neighs/atom = 418.897 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1063243 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1063243 -129.06801 -129.06801 -24.833203 13.949173 -22.706314 -65.742468 -129.06801 0 1063300 -129.06819 -129.06819 -6.6722896 -10.289772 -0.5013368 -9.2257596 -129.06819 0 1063400 -129.0682 -129.0682 -0.30368441 -0.41636475 -0.37629956 -0.11838891 -129.0682 0 1063500 -129.0682 -129.0682 0.0044701257 0.020429382 -0.03366588 0.026646876 -129.0682 0 1063600 -129.0682 -129.0682 -0.00045467424 0.0095585867 -0.001685994 -0.0092366154 -129.0682 0 1063700 -129.0682 -129.0682 0.00041597685 0.0025022609 -0.0023889117 0.0011345814 -129.0682 0 1063800 -129.0682 -129.0682 4.9311633e-06 1.0154518e-05 -3.1297833e-06 7.7687551e-06 -129.0682 0 1063813 -129.0682 -129.0682 -8.4941121e-06 9.7136245e-05 -3.8710968e-05 -8.3907614e-05 -129.0682 0 Loop time of 1.15797 on 1 procs for 570 steps with 116 atoms 83.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.06800516 -129.068199001 -129.068199001 Force two-norm initial, final = 0.202217 3.78285e-07 Force max component initial, final = 0.183872 2.7165e-07 Final line search alpha, max atom move = 1 2.7165e-07 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9201 | 0.9201 | 0.9201 | 0.0 | 79.46 Neigh | 0.066284 | 0.066284 | 0.066284 | 0.0 | 5.72 Comm | 0.037915 | 0.037915 | 0.037915 | 0.0 | 3.27 Output | 0.00019526 | 0.00019526 | 0.00019526 | 0.0 | 0.02 Modify | 0.00073624 | 0.00073624 | 0.00073624 | 0.0 | 0.06 Other | | 0.1327 | | | 11.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48590 ave 48590 max 48590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48590 Ave neighs/atom = 418.879 Neighbor list builds = 62 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1063813 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1063813 -129.09177 -129.09177 -41.595578 32.371627 -41.244151 -115.91421 -129.09177 0 1063900 -129.09239 -129.09239 -0.40241355 -0.55139429 -0.079542663 -0.5763037 -129.09239 0 1064000 -129.0924 -129.0924 0.079710637 0.11569283 0.070475325 0.052963756 -129.0924 0 1064100 -129.09241 -129.09241 0.086070792 0.084048988 0.065740385 0.108423 -129.09241 0 1064200 -129.09241 -129.09241 0.056592042 0.059652099 0.064836157 0.04528787 -129.09241 0 1064300 -129.09241 -129.09241 0.047926969 0.067140861 0.01980142 0.056838626 -129.09241 0 1064400 -129.09241 -129.09241 0.01094769 0.020515568 -0.016707051 0.029034552 -129.09241 0 1064500 -129.09241 -129.09241 0.0023377726 -0.0011405864 0.0021173466 0.0060365578 -129.09241 0 1064600 -129.09241 -129.09241 7.3155241e-06 -1.2844396e-05 2.5088343e-05 9.7026253e-06 -129.09241 0 1064678 -129.09241 -129.09241 9.1905496e-06 5.5390126e-06 1.4897172e-05 7.1354641e-06 -129.09241 0 Loop time of 2.09841 on 1 procs for 865 steps with 116 atoms 71.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.091766709 -129.092405103 -129.092405103 Force two-norm initial, final = 0.362792 4.93425e-08 Force max component initial, final = 0.324171 4.16577e-08 Final line search alpha, max atom move = 1 4.16577e-08 Iterations, force evaluations = 865 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6759 | 1.6759 | 1.6759 | 0.0 | 79.87 Neigh | 0.079665 | 0.079665 | 0.079665 | 0.0 | 3.80 Comm | 0.087027 | 0.087027 | 0.087027 | 0.0 | 4.15 Output | 0.00022888 | 0.00022888 | 0.00022888 | 0.0 | 0.01 Modify | 0.0012546 | 0.0012546 | 0.0012546 | 0.0 | 0.06 Other | | 0.2543 | | | 12.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48574 ave 48574 max 48574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48574 Ave neighs/atom = 418.741 Neighbor list builds = 70 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1064678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1064678 -129.12536 -129.12536 -61.150344 40.845135 -60.665854 -163.63031 -129.12536 0 1064700 -129.12646 -129.12646 -12.767559 -12.828105 -15.780819 -9.693752 -129.12646 0 1064800 -129.12664 -129.12664 -0.76735853 -0.053240584 -1.0733028 -1.1755322 -129.12664 0 1064900 -129.12664 -129.12664 -0.035066104 0.040541998 -0.15038402 0.0046437066 -129.12664 0 1065000 -129.12664 -129.12664 -0.00063647151 -0.002998588 -0.0024308756 0.0035200491 -129.12664 0 1065100 -129.12664 -129.12664 0.0082583644 0.015754919 -0.0088426665 0.01786284 -129.12664 0 1065200 -129.12664 -129.12664 0.0027877412 -0.0036298875 0.0044136564 0.0075794548 -129.12664 0 1065300 -129.12664 -129.12664 0.0030172259 -0.00025438665 0.0047571408 0.0045489236 -129.12664 0 1065400 -129.12664 -129.12664 -1.6004762e-06 -2.2853667e-06 -9.6303169e-07 -1.5530301e-06 -129.12664 0 1065482 -129.12664 -129.12664 -9.7381659e-10 -1.9934524e-09 -1.3917351e-10 -7.8882387e-10 -129.12664 0 Loop time of 1.85467 on 1 procs for 804 steps with 116 atoms 71.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.12535953 -129.126637012 -129.126637012 Force two-norm initial, final = 0.51095 1.35015e-11 Force max component initial, final = 0.457557 5.57286e-12 Final line search alpha, max atom move = 1 5.57286e-12 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.437 | 1.437 | 1.437 | 0.0 | 77.48 Neigh | 0.11442 | 0.11442 | 0.11442 | 0.0 | 6.17 Comm | 0.096668 | 0.096668 | 0.096668 | 0.0 | 5.21 Output | 0.0002172 | 0.0002172 | 0.0002172 | 0.0 | 0.01 Modify | 0.0010974 | 0.0010974 | 0.0010974 | 0.0 | 0.06 Other | | 0.2052 | | | 11.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48574 ave 48574 max 48574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48574 Ave neighs/atom = 418.741 Neighbor list builds = 78 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1065482 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1065482 -129.16685 -129.16685 -72.856764 56.37859 -78.347264 -196.60162 -129.16685 0 1065500 -129.16845 -129.16845 25.969167 -41.122856 47.940711 71.089646 -129.16845 0 1065600 -129.16874 -129.16874 -0.79921364 -0.51758421 -1.2822413 -0.59781546 -129.16874 0 1065700 -129.16876 -129.16876 0.13697131 0.2684797 -0.24861165 0.39104589 -129.16876 0 1065800 -129.16876 -129.16876 0.037003962 0.070516303 0.19835674 -0.15786116 -129.16876 0 1065900 -129.16876 -129.16876 0.03916655 0.17250615 -0.010998626 -0.044007874 -129.16876 0 1066000 -129.16876 -129.16876 -0.00015722574 -0.00059673487 0.00072480258 -0.00059974491 -129.16876 0 1066100 -129.16876 -129.16876 -7.2244986e-05 0.00026430497 -0.00025541196 -0.00022562797 -129.16876 0 1066200 -129.16876 -129.16876 -4.0091447e-08 -8.419698e-06 -1.5294269e-05 2.3593693e-05 -129.16876 0 1066227 -129.16876 -129.16876 1.1449635e-05 1.4169383e-05 9.4461444e-06 1.0733379e-05 -129.16876 0 Loop time of 1.67304 on 1 procs for 745 steps with 116 atoms 68.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.166849431 -129.168757225 -129.168757225 Force two-norm initial, final = 0.624207 5.65436e-08 Force max component initial, final = 0.549652 3.96015e-08 Final line search alpha, max atom move = 1 3.96015e-08 Iterations, force evaluations = 745 1490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2876 | 1.2876 | 1.2876 | 0.0 | 76.96 Neigh | 0.1571 | 0.1571 | 0.1571 | 0.0 | 9.39 Comm | 0.056899 | 0.056899 | 0.056899 | 0.0 | 3.40 Output | 0.00024843 | 0.00024843 | 0.00024843 | 0.0 | 0.01 Modify | 0.00091672 | 0.00091672 | 0.00091672 | 0.0 | 0.05 Other | | 0.1702 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48550 ave 48550 max 48550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48550 Ave neighs/atom = 418.534 Neighbor list builds = 107 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1066227 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1066227 -129.21272 -129.21272 -80.523624 70.815126 -95.524429 -216.86157 -129.21272 0 1066300 -129.21495 -129.21495 12.684315 -12.823697 36.68247 14.194171 -129.21495 0 1066400 -129.21503 -129.21503 -1.4943271 -6.2576246 -0.58024049 2.3548839 -129.21503 0 1066500 -129.21503 -129.21503 -0.13466967 -0.18754063 -0.33783276 0.12136438 -129.21503 0 1066600 -129.21503 -129.21503 0.38988803 -0.5061569 0.65063298 1.025188 -129.21503 0 1066700 -129.21503 -129.21503 -0.0024333508 -0.072481381 0.032040619 0.033140709 -129.21503 0 1066800 -129.21503 -129.21503 -0.0086012837 -0.061494319 0.030651574 0.0050388944 -129.21503 0 1066856 -129.21503 -129.21503 0.0016289188 0.014979645 0.0086034353 -0.018696324 -129.21503 0 Loop time of 1.41612 on 1 procs for 629 steps with 116 atoms 70.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.212721401 -129.215034499 -129.215034499 Force two-norm initial, final = 0.703893 8.16552e-05 Force max component initial, final = 0.606161 5.2262e-05 Final line search alpha, max atom move = 1 5.2262e-05 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97346 | 0.97346 | 0.97346 | 0.0 | 68.74 Neigh | 0.22229 | 0.22229 | 0.22229 | 0.0 | 15.70 Comm | 0.055258 | 0.055258 | 0.055258 | 0.0 | 3.90 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.01 Modify | 0.00074673 | 0.00074673 | 0.00074673 | 0.0 | 0.05 Other | | 0.1642 | | | 11.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48574 ave 48574 max 48574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48574 Ave neighs/atom = 418.741 Neighbor list builds = 110 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1066856 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1066856 -129.25709 -129.25709 -75.182587 86.99172 -110.3049 -202.23458 -129.25709 0 1066900 -129.25901 -129.25901 -8.5118353 4.7899375 -14.987571 -15.337873 -129.25901 0 1067000 -129.25917 -129.25917 -0.79058096 -1.2964212 -0.44010165 -0.63521999 -129.25917 0 1067100 -129.2592 -129.2592 0.13461761 0.29640617 0.32616772 -0.21872106 -129.2592 0 1067200 -129.2592 -129.2592 0.031579996 0.030365614 0.28527852 -0.22090414 -129.2592 0 1067300 -129.2592 -129.2592 -0.0098899809 -0.02756624 -0.007271852 0.0051681492 -129.2592 0 1067393 -129.2592 -129.2592 0.0077448379 -0.0053141565 0.0059903827 0.022558287 -129.2592 0 Loop time of 1.51157 on 1 procs for 537 steps with 116 atoms 63.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.257094997 -129.259196451 -129.259196451 Force two-norm initial, final = 0.699623 6.84486e-05 Force max component initial, final = 0.565138 6.30422e-05 Final line search alpha, max atom move = 1 6.30422e-05 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0408 | 1.0408 | 1.0408 | 0.0 | 68.86 Neigh | 0.31094 | 0.31094 | 0.31094 | 0.0 | 20.57 Comm | 0.055504 | 0.055504 | 0.055504 | 0.0 | 3.67 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.01 Modify | 0.00069547 | 0.00069547 | 0.00069547 | 0.0 | 0.05 Other | | 0.1035 | | | 6.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48614 ave 48614 max 48614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48614 Ave neighs/atom = 419.086 Neighbor list builds = 142 Dangerous builds = 92 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1067393 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1067393 -129.2905 -129.2905 -55.420888 103.41204 -119.96147 -149.71323 -129.2905 0 1067400 -129.29132 -129.29132 16.061431 27.363076 -1.4665964 22.287813 -129.29132 0 1067500 -129.29168 -129.29168 -0.49538803 -10.454766 -5.0168579 13.98546 -129.29168 0 1067600 -129.29169 -129.29169 -0.14693809 -1.1036869 0.29902532 0.36384729 -129.29169 0 1067700 -129.29169 -129.29169 0.048149957 0.015477689 0.037115292 0.09185689 -129.29169 0 1067800 -129.29169 -129.29169 -0.0025868502 -0.0026814363 -0.0029687405 -0.0021103739 -129.29169 0 1067900 -129.29169 -129.29169 -3.4627864e-06 8.6313783e-06 1.3362287e-05 -3.2382024e-05 -129.29169 0 1068000 -129.29169 -129.29169 -3.4978241e-07 -1.1407194e-07 4.712667e-09 -9.3998797e-07 -129.29169 0 1068053 -129.29169 -129.29169 1.4735396e-08 1.3443571e-08 1.4138323e-08 1.6624294e-08 -129.29169 0 Loop time of 1.40866 on 1 procs for 660 steps with 116 atoms 76.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.290495749 -129.291692596 -129.291692596 Force two-norm initial, final = 0.616159 7.24258e-11 Force max component initial, final = 0.418278 4.64482e-11 Final line search alpha, max atom move = 1 4.64482e-11 Iterations, force evaluations = 660 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0936 | 1.0936 | 1.0936 | 0.0 | 77.63 Neigh | 0.13104 | 0.13104 | 0.13104 | 0.0 | 9.30 Comm | 0.042027 | 0.042027 | 0.042027 | 0.0 | 2.98 Output | 0.00021458 | 0.00021458 | 0.00021458 | 0.0 | 0.02 Modify | 0.00088191 | 0.00088191 | 0.00088191 | 0.0 | 0.06 Other | | 0.1409 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48614 ave 48614 max 48614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48614 Ave neighs/atom = 419.086 Neighbor list builds = 82 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1068053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1068053 -129.30082 -129.30082 -15.647231 118.62578 -121.19322 -44.374256 -129.30082 0 1068100 -129.301 -129.301 0.2422193 1.0105102 -2.59469 2.3108377 -129.301 0 1068200 -129.301 -129.301 0.048020956 0.0037363639 0.45538276 -0.31505626 -129.301 0 1068300 -129.301 -129.301 -0.036874629 -0.22944488 0.18175658 -0.062935588 -129.301 0 1068400 -129.301 -129.301 0.017088776 -0.054998874 -0.011586849 0.11785205 -129.301 0 1068500 -129.301 -129.301 -0.011828243 -0.0089676011 -0.012613622 -0.013903507 -129.301 0 1068600 -129.301 -129.301 -0.00014696789 -0.00022058745 -9.2281593e-05 -0.00012803462 -129.301 0 1068651 -129.301 -129.301 -1.6126441e-05 2.595385e-05 -5.8848482e-09 -7.4327288e-05 -129.301 0 Loop time of 1.05233 on 1 procs for 598 steps with 116 atoms 87.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.30081816 -129.301001302 -129.301001302 Force two-norm initial, final = 0.490484 2.33091e-07 Force max component initial, final = 0.338544 2.07631e-07 Final line search alpha, max atom move = 1 2.07631e-07 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82155 | 0.82155 | 0.82155 | 0.0 | 78.07 Neigh | 0.067423 | 0.067423 | 0.067423 | 0.0 | 6.41 Comm | 0.047726 | 0.047726 | 0.047726 | 0.0 | 4.54 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.02 Modify | 0.00074363 | 0.00074363 | 0.00074363 | 0.0 | 0.07 Other | | 0.1147 | | | 10.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48603 ave 48603 max 48603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48603 Ave neighs/atom = 418.991 Neighbor list builds = 38 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1068651 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1068651 -129.2768 -129.2768 43.061532 127.03421 -111.45779 113.60818 -129.2768 0 1068700 -129.27745 -129.27745 5.3271702 13.813398 -5.3731395 7.5412517 -129.27745 0 1068800 -129.27748 -129.27748 0.036879878 0.29327223 -0.012869626 -0.16976296 -129.27748 0 1068900 -129.27748 -129.27748 0.37838741 0.35810714 0.42729569 0.34975939 -129.27748 0 1069000 -129.27748 -129.27748 0.010814264 -0.045574797 0.10765233 -0.029634743 -129.27748 0 1069031 -129.27748 -129.27748 0.035043784 0.0099490339 0.032284663 0.062897655 -129.27748 0 Loop time of 1.10561 on 1 procs for 380 steps with 116 atoms 57.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.276798176 -129.277478571 -129.277478571 Force two-norm initial, final = 0.573355 0.00021852 Force max component initial, final = 0.354845 0.000175686 Final line search alpha, max atom move = 1 0.000175686 Iterations, force evaluations = 380 760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82515 | 0.82515 | 0.82515 | 0.0 | 74.63 Neigh | 0.15101 | 0.15101 | 0.15101 | 0.0 | 13.66 Comm | 0.025631 | 0.025631 | 0.025631 | 0.0 | 2.32 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.01 Modify | 0.00051808 | 0.00051808 | 0.00051808 | 0.0 | 0.05 Other | | 0.1032 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48603 ave 48603 max 48603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48603 Ave neighs/atom = 418.991 Neighbor list builds = 76 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1069031 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1069031 -129.21476 -129.21476 109.85478 121.95264 -92.244022 299.85574 -129.21476 0 1069100 -129.21866 -129.21866 -1.695228 -1.3588033 -1.8244506 -1.90243 -129.21866 0 1069200 -129.21878 -129.21878 -0.081485041 -0.7372169 0.14077015 0.35199163 -129.21878 0 1069300 -129.21878 -129.21878 -0.26642637 -0.14584258 -0.084648237 -0.56878829 -129.21878 0 1069400 -129.21878 -129.21878 0.026400726 0.01256886 -0.00076480609 0.067398124 -129.21878 0 1069500 -129.21878 -129.21878 -0.12789945 -0.086300813 -0.052339701 -0.24505783 -129.21878 0 1069600 -129.21878 -129.21878 0.03107208 0.0086128148 -0.048215795 0.13281922 -129.21878 0 1069700 -129.21878 -129.21878 -0.018844969 -0.0081622803 -0.022925575 -0.025447051 -129.21878 0 1069800 -129.21878 -129.21878 -0.0030112736 -0.017641757 0.020594048 -0.011986112 -129.21878 0 1069816 -129.21878 -129.21878 0.0044537468 0.0017980233 0.003927339 0.007635878 -129.21878 0 Loop time of 1.64902 on 1 procs for 785 steps with 116 atoms 86.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.214756048 -129.218779457 -129.218779457 Force two-norm initial, final = 0.959189 3.51145e-05 Force max component initial, final = 0.837682 2.13298e-05 Final line search alpha, max atom move = 1 2.13298e-05 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2681 | 1.2681 | 1.2681 | 0.0 | 76.90 Neigh | 0.12979 | 0.12979 | 0.12979 | 0.0 | 7.87 Comm | 0.055639 | 0.055639 | 0.055639 | 0.0 | 3.37 Output | 0.00026321 | 0.00026321 | 0.00026321 | 0.0 | 0.02 Modify | 0.0010829 | 0.0010829 | 0.0010829 | 0.0 | 0.07 Other | | 0.1942 | | | 11.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48571 ave 48571 max 48571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48571 Ave neighs/atom = 418.716 Neighbor list builds = 116 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1069816 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1069816 -129.12259 -129.12259 170.55886 104.87664 -66.991249 473.79118 -129.12259 0 1069900 -129.13165 -129.13165 -11.462173 -22.050513 2.1541936 -14.4902 -129.13165 0 1070000 -129.13184 -129.13184 -0.015872207 -0.031541827 0.35972489 -0.37579969 -129.13184 0 1070100 -129.13184 -129.13184 0.07018931 0.3960587 -0.23724905 0.051758283 -129.13184 0 1070200 -129.13184 -129.13184 0.033753426 0.046083382 0.017264789 0.037912108 -129.13184 0 1070300 -129.13184 -129.13184 -0.0071118333 -0.03503146 0.01554944 -0.0018534799 -129.13184 0 1070400 -129.13184 -129.13184 -0.00063528522 -0.00043848514 -0.0010860637 -0.00038130678 -129.13184 0 1070500 -129.13184 -129.13184 0.00026113076 0.00023001434 0.00040972909 0.00014364885 -129.13184 0 1070600 -129.13184 -129.13184 -1.3182502e-09 1.9081926e-09 -3.2690699e-09 -2.5938734e-09 -129.13184 0 1070634 -129.13184 -129.13184 -2.1319792e-08 -3.967034e-08 -3.4199164e-08 9.910129e-09 -129.13184 0 Loop time of 1.98686 on 1 procs for 818 steps with 116 atoms 68.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.122593583 -129.131838011 -129.131838011 Force two-norm initial, final = 1.40019 1.4935e-10 Force max component initial, final = 1.32397 1.10906e-10 Final line search alpha, max atom move = 1 1.10906e-10 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4726 | 1.4726 | 1.4726 | 0.0 | 74.12 Neigh | 0.24415 | 0.24415 | 0.24415 | 0.0 | 12.29 Comm | 0.069039 | 0.069039 | 0.069039 | 0.0 | 3.47 Output | 0.00023985 | 0.00023985 | 0.00023985 | 0.0 | 0.01 Modify | 0.0010867 | 0.0010867 | 0.0010867 | 0.0 | 0.05 Other | | 0.1998 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48563 ave 48563 max 48563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48563 Ave neighs/atom = 418.647 Neighbor list builds = 144 Dangerous builds = 96 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1070634 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1070634 -129.01516 -129.01516 208.18179 76.235037 -43.69805 592.0084 -129.01516 0 1070700 -129.02848 -129.02848 18.361563 69.335327 -25.711021 11.460383 -129.02848 0 1070800 -129.02875 -129.02875 -0.70871268 -1.0949647 0.059597295 -1.0907706 -129.02875 0 1070900 -129.02877 -129.02877 0.28568522 -0.90160721 1.1530526 0.60561028 -129.02877 0 1071000 -129.02877 -129.02877 0.073842723 0.11698268 0.47135134 -0.36680585 -129.02877 0 1071100 -129.02877 -129.02877 -0.0023526991 0.0013474753 -0.0022015148 -0.0062040578 -129.02877 0 1071200 -129.02877 -129.02877 -0.00044990909 -0.00041530658 0.0022633576 -0.0031977783 -129.02877 0 1071300 -129.02877 -129.02877 -8.5577292e-05 -0.00090322475 0.00036646449 0.00028002839 -129.02877 0 1071400 -129.02877 -129.02877 -5.6832329e-08 -6.4990981e-06 -6.4183266e-06 1.2746928e-05 -129.02877 0 1071500 -129.02877 -129.02877 1.2038586e-08 7.9763868e-09 1.6963252e-08 1.1176118e-08 -129.02877 0 1071503 -129.02877 -129.02877 1.2047159e-08 1.2957741e-08 1.2584618e-08 1.0599119e-08 -129.02877 0 Loop time of 2.02067 on 1 procs for 869 steps with 116 atoms 77.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.015157453 -129.028767076 -129.028767076 Force two-norm initial, final = 1.71199 5.90848e-11 Force max component initial, final = 1.65506 3.62489e-11 Final line search alpha, max atom move = 1 3.62489e-11 Iterations, force evaluations = 869 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6015 | 1.6015 | 1.6015 | 0.0 | 79.25 Neigh | 0.15709 | 0.15709 | 0.15709 | 0.0 | 7.77 Comm | 0.062078 | 0.062078 | 0.062078 | 0.0 | 3.07 Output | 0.0002768 | 0.0002768 | 0.0002768 | 0.0 | 0.01 Modify | 0.0012658 | 0.0012658 | 0.0012658 | 0.0 | 0.06 Other | | 0.1985 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48515 ave 48515 max 48515 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48515 Ave neighs/atom = 418.233 Neighbor list builds = 140 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1071503 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1071503 -128.90572 -128.90572 220.45792 47.296467 -26.06211 640.1394 -128.90572 0 1071600 -128.92109 -128.92109 3.7371673 4.2440519 3.9500291 3.0174209 -128.92109 0 1071700 -128.92117 -128.92117 0.47636288 -0.42867357 1.3813099 0.47645234 -128.92117 0 1071800 -128.92118 -128.92118 -0.18151144 -0.36390556 0.32168059 -0.50230934 -128.92118 0 1071900 -128.92118 -128.92118 0.0051149928 -0.019014029 0.043154541 -0.0087955339 -128.92118 0 1071961 -128.92118 -128.92118 -0.0023381957 0.00095373654 0.0014098513 -0.009378175 -128.92118 0 Loop time of 1.03751 on 1 procs for 458 steps with 116 atoms 80.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.905722142 -128.921178184 -128.921178184 Force two-norm initial, final = 1.83837 2.73094e-05 Force max component initial, final = 1.79062 2.62306e-05 Final line search alpha, max atom move = 1 2.62306e-05 Iterations, force evaluations = 458 916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68799 | 0.68799 | 0.68799 | 0.0 | 66.31 Neigh | 0.17776 | 0.17776 | 0.17776 | 0.0 | 17.13 Comm | 0.063499 | 0.063499 | 0.063499 | 0.0 | 6.12 Output | 0.00010872 | 0.00010872 | 0.00010872 | 0.0 | 0.01 Modify | 0.00065374 | 0.00065374 | 0.00065374 | 0.0 | 0.06 Other | | 0.1075 | | | 10.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48491 ave 48491 max 48491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48491 Ave neighs/atom = 418.026 Neighbor list builds = 129 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1071961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1071961 -128.80239 -128.80239 213.25084 16.346526 -13.701361 637.10735 -128.80239 0 1072000 -128.8165 -128.8165 -0.27885197 -16.309091 18.490546 -3.0180106 -128.8165 0 1072100 -128.81727 -128.81727 -31.593717 -49.749202 -64.377242 19.345294 -128.81727 0 1072200 -128.81738 -128.81738 -0.73666281 -2.0093072 0.62243776 -0.82311899 -128.81738 0 1072300 -128.81739 -128.81739 0.2597979 0.5076256 0.0029380381 0.26883008 -128.81739 0 1072400 -128.81739 -128.81739 0.03509969 0.015183723 0.10902051 -0.018905162 -128.81739 0 1072500 -128.81739 -128.81739 0.078495885 0.079382052 0.163212 -0.0071063986 -128.81739 0 1072600 -128.81739 -128.81739 0.015900654 0.026876195 0.021712762 -0.00088699497 -128.81739 0 1072700 -128.81739 -128.81739 -0.0017909618 -0.0017813079 -0.0015060563 -0.0020855211 -128.81739 0 1072800 -128.81739 -128.81739 0.0011976875 0.0017638185 0.0017862535 4.2990381e-05 -128.81739 0 1072900 -128.81739 -128.81739 -7.7277268e-07 -3.2444324e-06 -1.4553635e-07 1.0716507e-06 -128.81739 0 1073000 -128.81739 -128.81739 2.323967e-07 2.3796525e-07 2.3034599e-07 2.2887887e-07 -128.81739 0 1073054 -128.81739 -128.81739 7.6963165e-09 7.0617624e-09 9.1799633e-09 6.8472238e-09 -128.81739 0 Loop time of 2.15605 on 1 procs for 1093 steps with 116 atoms 82.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.802388699 -128.817385162 -128.817385162 Force two-norm initial, final = 1.8243 4.61591e-11 Force max component initial, final = 1.78324 2.57091e-11 Final line search alpha, max atom move = 1 2.57091e-11 Iterations, force evaluations = 1093 2186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6159 | 1.6159 | 1.6159 | 0.0 | 74.95 Neigh | 0.22342 | 0.22342 | 0.22342 | 0.0 | 10.36 Comm | 0.070488 | 0.070488 | 0.070488 | 0.0 | 3.27 Output | 0.00033092 | 0.00033092 | 0.00033092 | 0.0 | 0.02 Modify | 0.0014558 | 0.0014558 | 0.0014558 | 0.0 | 0.07 Other | | 0.2444 | | | 11.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48467 ave 48467 max 48467 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48467 Ave neighs/atom = 417.819 Neighbor list builds = 142 Dangerous builds = 95 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1073054 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1073054 -128.70902 -128.70902 197.8517 0.040810814 -6.0088655 599.52316 -128.70902 0 1073100 -128.72164 -128.72164 43.668253 140.14424 23.025758 -32.165242 -128.72164 0 1073200 -128.72214 -128.72214 0.20241955 0.33665156 0.23849041 0.032116673 -128.72214 0 1073300 -128.72215 -128.72215 -0.36777907 0.026028238 -0.95800972 -0.17135574 -128.72215 0 1073400 -128.72215 -128.72215 -0.16693806 -0.32553593 0.014384509 -0.18966275 -128.72215 0 1073500 -128.72215 -128.72215 0.072041117 0.0029250231 0.12963057 0.083567759 -128.72215 0 1073600 -128.72215 -128.72215 0.091816772 0.026655068 0.065245033 0.18355021 -128.72215 0 1073700 -128.72215 -128.72215 0.014677033 0.039472624 0.03301421 -0.028455734 -128.72215 0 1073800 -128.72215 -128.72215 -0.0017347581 0.0052907155 -0.0040555864 -0.0064394035 -128.72215 0 1073900 -128.72215 -128.72215 4.4988834e-06 2.8632602e-06 -1.1522118e-05 2.2155508e-05 -128.72215 0 1073991 -128.72215 -128.72215 3.5157344e-09 1.543008e-06 -2.0232509e-06 4.9079009e-07 -128.72215 0 Loop time of 2.24631 on 1 procs for 937 steps with 116 atoms 65.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.709024188 -128.722154009 -128.722154009 Force two-norm initial, final = 1.71578 7.39391e-09 Force max component initial, final = 1.67909 5.66961e-09 Final line search alpha, max atom move = 1 5.66961e-09 Iterations, force evaluations = 937 1874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6529 | 1.6529 | 1.6529 | 0.0 | 73.58 Neigh | 0.24521 | 0.24521 | 0.24521 | 0.0 | 10.92 Comm | 0.074378 | 0.074378 | 0.074378 | 0.0 | 3.31 Output | 0.00023198 | 0.00023198 | 0.00023198 | 0.0 | 0.01 Modify | 0.0011764 | 0.0011764 | 0.0011764 | 0.0 | 0.05 Other | | 0.2724 | | | 12.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48475 ave 48475 max 48475 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48475 Ave neighs/atom = 417.888 Neighbor list builds = 140 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1073991 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1073991 -128.62693 -128.62693 177.33566 -10.943152 -1.6241814 544.57432 -128.62693 0 1074000 -128.63432 -128.63432 102.46793 159.73076 154.41458 -6.7415333 -128.63432 0 1074100 -128.63751 -128.63751 -2.394625 -10.010607 -10.792631 13.619363 -128.63751 0 1074200 -128.6377 -128.6377 0.076988664 0.99049338 -0.20787644 -0.55165095 -128.6377 0 1074300 -128.6377 -128.6377 0.31773025 0.1316921 0.71760562 0.10389302 -128.6377 0 1074400 -128.63771 -128.63771 0.087184805 0.14150168 0.0965188 0.023533932 -128.63771 0 1074500 -128.63771 -128.63771 0.011553311 0.034147708 -0.012236821 0.012749045 -128.63771 0 1074600 -128.63771 -128.63771 -4.751321e-05 -0.00027842088 1.5436372e-05 0.00012044488 -128.63771 0 1074700 -128.63771 -128.63771 8.0685953e-08 1.9697617e-05 6.7067611e-06 -2.616232e-05 -128.63771 0 1074800 -128.63771 -128.63771 8.6998879e-10 1.0367056e-09 -3.9332404e-10 1.9665848e-09 -128.63771 0 1074828 -128.63771 -128.63771 -8.7549955e-09 -8.679631e-09 -1.348442e-08 -4.100935e-09 -128.63771 0 Loop time of 1.67319 on 1 procs for 837 steps with 116 atoms 79.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.626925884 -128.637705783 -128.637705783 Force two-norm initial, final = 1.55849 4.75204e-11 Force max component initial, final = 1.52612 3.78081e-11 Final line search alpha, max atom move = 1 3.78081e-11 Iterations, force evaluations = 837 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2473 | 1.2473 | 1.2473 | 0.0 | 74.55 Neigh | 0.22836 | 0.22836 | 0.22836 | 0.0 | 13.65 Comm | 0.053269 | 0.053269 | 0.053269 | 0.0 | 3.18 Output | 0.00028229 | 0.00028229 | 0.00028229 | 0.0 | 0.02 Modify | 0.0010319 | 0.0010319 | 0.0010319 | 0.0 | 0.06 Other | | 0.1429 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48391 ave 48391 max 48391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48391 Ave neighs/atom = 417.164 Neighbor list builds = 154 Dangerous builds = 98 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1074828 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1074828 -128.64727 -128.64727 -18.029448 -4.2160234 6.4957668 -56.368089 -128.64727 0 1074900 -128.6474 -128.6474 -1.4306649 -2.4481561 -0.46259457 -1.3812442 -128.6474 0 1075000 -128.6474 -128.6474 -0.072960263 0.36886008 0.2997229 -0.88746376 -128.6474 0 1075100 -128.6474 -128.6474 0.13610928 -0.020278634 0.078946197 0.34966027 -128.6474 0 1075200 -128.6474 -128.6474 -0.0078687893 0.035009315 -0.017466456 -0.041149227 -128.6474 0 1075300 -128.6474 -128.6474 -0.0003086453 -0.00041027252 -0.00097901935 0.00046335598 -128.6474 0 1075305 -128.6474 -128.6474 0.0038574492 0.0055217637 0.0011705409 0.0048800431 -128.6474 0 Loop time of 0.916793 on 1 procs for 477 steps with 116 atoms 75.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.647269752 -128.647404776 -128.647404776 Force two-norm initial, final = 0.162751 2.18715e-05 Force max component initial, final = 0.158056 1.54821e-05 Final line search alpha, max atom move = 1 1.54821e-05 Iterations, force evaluations = 477 954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75118 | 0.75118 | 0.75118 | 0.0 | 81.94 Neigh | 0.035561 | 0.035561 | 0.035561 | 0.0 | 3.88 Comm | 0.042571 | 0.042571 | 0.042571 | 0.0 | 4.64 Output | 0.00043726 | 0.00043726 | 0.00043726 | 0.0 | 0.05 Modify | 0.00058007 | 0.00058007 | 0.00058007 | 0.0 | 0.06 Other | | 0.08646 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48359 ave 48359 max 48359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48359 Ave neighs/atom = 416.888 Neighbor list builds = 38 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1075305 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1075305 -128.5662 -128.5662 153.1841 -18.78422 0.95405027 477.38247 -128.5662 0 1075400 -128.57438 -128.57438 -7.3864495 -23.241348 3.6687513 -2.5867514 -128.57438 0 1075500 -128.57449 -128.57449 1.2672749 1.846772 1.8546659 0.10038676 -128.57449 0 1075600 -128.57449 -128.57449 -0.077356398 0.19738821 0.27888726 -0.70834466 -128.57449 0 1075700 -128.57449 -128.57449 -0.19821564 -0.61620552 -0.47584181 0.49740041 -128.57449 0 1075800 -128.57449 -128.57449 -0.019686323 -0.088538642 -0.018469357 0.047949029 -128.57449 0 1075900 -128.57449 -128.57449 -6.7415507e-06 -6.6239901e-05 6.5866091e-06 3.942864e-05 -128.57449 0 1076000 -128.57449 -128.57449 8.5835605e-07 1.9670633e-06 -3.1834532e-06 3.791458e-06 -128.57449 0 1076010 -128.57449 -128.57449 -1.4692078e-08 -8.4901922e-09 1.4781804e-08 -5.0367847e-08 -128.57449 0 Loop time of 1.44447 on 1 procs for 705 steps with 116 atoms 78.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.566203842 -128.574490419 -128.574490419 Force two-norm initial, final = 1.36681 4.96247e-09 Force max component initial, final = 1.33849 1.09875e-09 Final line search alpha, max atom move = 1 1.09875e-09 Iterations, force evaluations = 705 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97527 | 0.97527 | 0.97527 | 0.0 | 67.52 Neigh | 0.29893 | 0.29893 | 0.29893 | 0.0 | 20.69 Comm | 0.063133 | 0.063133 | 0.063133 | 0.0 | 4.37 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.01 Modify | 0.00082231 | 0.00082231 | 0.00082231 | 0.0 | 0.06 Other | | 0.1061 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48351 ave 48351 max 48351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48351 Ave neighs/atom = 416.819 Neighbor list builds = 168 Dangerous builds = 122 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1076010 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1076010 -128.50675 -128.50675 128.79115 -23.070267 2.6118942 406.83182 -128.50675 0 1076100 -128.51275 -128.51275 3.7521949 -8.9231156 10.297698 9.8820027 -128.51275 0 1076200 -128.51284 -128.51284 -0.35711043 1.0986332 -0.56291814 -1.6070464 -128.51284 0 1076300 -128.51284 -128.51284 -0.66870268 -1.1205055 -0.36355698 -0.52204557 -128.51284 0 1076400 -128.51284 -128.51284 0.025907951 0.042152602 0.0049296396 0.030641612 -128.51284 0 1076500 -128.51284 -128.51284 0.015622768 0.012850423 0.017757388 0.016260492 -128.51284 0 1076600 -128.51284 -128.51284 0.0029237693 0.0033682863 0.0059651219 -0.00056210025 -128.51284 0 1076700 -128.51284 -128.51284 -0.00015408103 -0.00063127399 0.0008059952 -0.00063696432 -128.51284 0 1076800 -128.51284 -128.51284 6.4339818e-09 3.4387332e-08 9.6397421e-08 -1.1148281e-07 -128.51284 0 1076876 -128.51284 -128.51284 -1.3167757e-08 1.5771403e-08 -8.5731553e-08 3.0456878e-08 -128.51284 0 Loop time of 1.56772 on 1 procs for 866 steps with 116 atoms 85.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.50675386 -128.512843334 -128.512843334 Force two-norm initial, final = 1.16591 2.62717e-10 Force max component initial, final = 1.14126 2.40593e-10 Final line search alpha, max atom move = 1 2.40593e-10 Iterations, force evaluations = 866 1732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2099 | 1.2099 | 1.2099 | 0.0 | 77.17 Neigh | 0.15891 | 0.15891 | 0.15891 | 0.0 | 10.14 Comm | 0.053688 | 0.053688 | 0.053688 | 0.0 | 3.42 Output | 0.00020576 | 0.00020576 | 0.00020576 | 0.0 | 0.01 Modify | 0.0010285 | 0.0010285 | 0.0010285 | 0.0 | 0.07 Other | | 0.144 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48319 ave 48319 max 48319 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48319 Ave neighs/atom = 416.543 Neighbor list builds = 130 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1076876 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1076876 -128.45784 -128.45784 104.30793 -24.777912 1.2508591 336.45085 -128.45784 0 1076900 -128.46161 -128.46161 5.9283019 6.8470294 5.9272671 5.0106092 -128.46161 0 1077000 -128.46205 -128.46205 -0.88426095 -1.1685279 0.54040323 -2.0246582 -128.46205 0 1077100 -128.46206 -128.46206 -0.87944528 -0.61712026 -0.86657953 -1.154636 -128.46206 0 1077200 -128.46206 -128.46206 -0.62401038 -0.066855895 -0.95635187 -0.84882337 -128.46206 0 1077300 -128.46206 -128.46206 0.14088633 0.30501769 -0.0096410599 0.12728236 -128.46206 0 1077400 -128.46206 -128.46206 -0.037362064 0.0034891718 -0.076594242 -0.038981121 -128.46206 0 1077500 -128.46206 -128.46206 -0.0068174783 0.01702422 -0.025154903 -0.012321752 -128.46206 0 1077545 -128.46206 -128.46206 -0.003791776 0.0049364834 -0.01242897 -0.0038828413 -128.46206 0 Loop time of 1.80035 on 1 procs for 669 steps with 116 atoms 56.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.457840738 -128.462064217 -128.462064217 Force two-norm initial, final = 0.96532 4.96923e-05 Force max component initial, final = 0.944245 3.48934e-05 Final line search alpha, max atom move = 1 3.48934e-05 Iterations, force evaluations = 669 1338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4094 | 1.4094 | 1.4094 | 0.0 | 78.29 Neigh | 0.11366 | 0.11366 | 0.11366 | 0.0 | 6.31 Comm | 0.083926 | 0.083926 | 0.083926 | 0.0 | 4.66 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.01 Modify | 0.0061374 | 0.0061374 | 0.0061374 | 0.0 | 0.34 Other | | 0.187 | | | 10.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48199 ave 48199 max 48199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48199 Ave neighs/atom = 415.509 Neighbor list builds = 124 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1077545 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1077545 -128.41892 -128.41892 82.731344 -21.912304 1.4969916 268.60934 -128.41892 0 1077600 -128.42153 -128.42153 2.2745355 4.2264811 -2.0858572 4.6829825 -128.42153 0 1077700 -128.42164 -128.42164 -0.33140274 -0.45978052 -0.20639011 -0.32803758 -128.42164 0 1077800 -128.42165 -128.42165 1.078007 1.2704979 0.92817931 1.0353437 -128.42165 0 1077900 -128.42165 -128.42165 -0.013242706 -0.014164203 0.057083434 -0.082647348 -128.42165 0 1078000 -128.42165 -128.42165 0.0098362721 0.013388413 0.030760323 -0.01463992 -128.42165 0 1078100 -128.42165 -128.42165 0.0090367742 0.012711655 0.012434363 0.0019643045 -128.42165 0 1078200 -128.42165 -128.42165 0.00045262902 0.00045261028 0.00027227803 0.00063299875 -128.42165 0 1078300 -128.42165 -128.42165 -1.1983522e-06 1.4715819e-06 -8.867063e-07 -4.1799323e-06 -128.42165 0 1078400 -128.42165 -128.42165 3.6521225e-07 5.7193811e-07 4.580473e-07 6.5651338e-08 -128.42165 0 1078500 -128.42165 -128.42165 7.1610694e-08 -3.5207089e-07 -2.3498601e-07 8.0188899e-07 -128.42165 0 1078600 -128.42165 -128.42165 8.7392646e-09 5.7080108e-08 -1.3210589e-08 -1.7651726e-08 -128.42165 0 1078700 -128.42165 -128.42165 -4.0571628e-09 -5.2865588e-09 6.6216358e-09 -1.3506565e-08 -128.42165 0 1078702 -128.42165 -128.42165 1.6843996e-09 1.1679487e-09 1.5194169e-09 2.3658333e-09 -128.42165 0 Loop time of 2.33968 on 1 procs for 1157 steps with 116 atoms 75.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.418922057 -128.421646909 -128.421646909 Force two-norm initial, final = 0.771172 9.69504e-12 Force max component initial, final = 0.754131 6.64219e-12 Final line search alpha, max atom move = 1 6.64219e-12 Iterations, force evaluations = 1157 2312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.865 | 1.865 | 1.865 | 0.0 | 79.71 Neigh | 0.11811 | 0.11811 | 0.11811 | 0.0 | 5.05 Comm | 0.1012 | 0.1012 | 0.1012 | 0.0 | 4.33 Output | 0.00035119 | 0.00035119 | 0.00035119 | 0.0 | 0.02 Modify | 0.0015104 | 0.0015104 | 0.0015104 | 0.0 | 0.06 Other | | 0.2535 | | | 10.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48183 ave 48183 max 48183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48183 Ave neighs/atom = 415.371 Neighbor list builds = 92 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1078702 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1078702 -128.38949 -128.38949 61.939892 -18.340827 1.9203649 202.24014 -128.38949 0 1078800 -128.39104 -128.39104 0.43859094 2.6376299 1.344486 -2.6663431 -128.39104 0 1078900 -128.39107 -128.39107 0.073146978 0.14207512 -0.038703333 0.11606915 -128.39107 0 1079000 -128.39107 -128.39107 0.155331 0.25047139 -0.10097714 0.31649875 -128.39107 0 1079100 -128.39107 -128.39107 0.046680671 0.031681311 0.021330961 0.087029739 -128.39107 0 1079200 -128.39107 -128.39107 0.065383135 0.18792113 -0.063256548 0.071484827 -128.39107 0 1079300 -128.39107 -128.39107 0.0062648458 0.0020978947 0.0066669333 0.01002971 -128.39107 0 1079400 -128.39107 -128.39107 0.0063207616 0.0065632647 0.0096228376 0.0027761827 -128.39107 0 1079500 -128.39107 -128.39107 1.2797043e-06 7.0802759e-06 -4.3394624e-06 1.0982995e-06 -128.39107 0 1079600 -128.39107 -128.39107 2.5182034e-07 1.9315787e-07 2.7123381e-07 2.9106936e-07 -128.39107 0 1079680 -128.39107 -128.39107 -1.6620211e-09 -2.1670328e-09 -2.3960615e-09 -4.2296895e-10 -128.39107 0 Loop time of 1.76518 on 1 procs for 978 steps with 116 atoms 91.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.389490859 -128.391068428 -128.391068428 Force two-norm initial, final = 0.581193 9.91908e-12 Force max component initial, final = 0.56797 6.7305e-12 Final line search alpha, max atom move = 1 6.7305e-12 Iterations, force evaluations = 978 1956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3857 | 1.3857 | 1.3857 | 0.0 | 78.50 Neigh | 0.12907 | 0.12907 | 0.12907 | 0.0 | 7.31 Comm | 0.07968 | 0.07968 | 0.07968 | 0.0 | 4.51 Output | 0.00025868 | 0.00025868 | 0.00025868 | 0.0 | 0.01 Modify | 0.001298 | 0.001298 | 0.001298 | 0.0 | 0.07 Other | | 0.1692 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48191 ave 48191 max 48191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48191 Ave neighs/atom = 415.44 Neighbor list builds = 130 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1079680 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1079680 -128.36912 -128.36912 42.588784 -13.093354 0.70204776 140.15766 -128.36912 0 1079700 -128.36979 -128.36979 22.713198 29.773583 23.196799 15.169212 -128.36979 0 1079800 -128.36988 -128.36988 8.1741816 12.535432 11.818727 0.16838577 -128.36988 0 1079900 -128.36989 -128.36989 0.02005943 -0.65704418 1.2906391 -0.57341668 -128.36989 0 1080000 -128.36989 -128.36989 0.14744431 -0.0043614117 -0.29574392 0.74243825 -128.36989 0 1080100 -128.36989 -128.36989 -0.044522246 0.065276414 -0.31566061 0.11681745 -128.36989 0 1080200 -128.36989 -128.36989 0.0076031658 0.0064041372 0.0074268627 0.0089784976 -128.36989 0 1080300 -128.36989 -128.36989 -0.00023687583 -0.00065239787 0.0036308845 -0.0036891141 -128.36989 0 1080400 -128.36989 -128.36989 -7.2384329e-05 0.00031652466 0.0004071579 -0.00094083555 -128.36989 0 1080500 -128.36989 -128.36989 -7.5986476e-09 -7.4331054e-07 9.3423209e-07 -2.1371749e-07 -128.36989 0 1080557 -128.36989 -128.36989 5.0495152e-08 7.0304688e-08 5.6017623e-08 2.5163146e-08 -128.36989 0 Loop time of 1.77335 on 1 procs for 877 steps with 116 atoms 73.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.369124956 -128.369889096 -128.369889096 Force two-norm initial, final = 0.402812 2.81379e-10 Force max component initial, final = 0.39371 1.97525e-10 Final line search alpha, max atom move = 1 1.97525e-10 Iterations, force evaluations = 877 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4151 | 1.4151 | 1.4151 | 0.0 | 79.80 Neigh | 0.092365 | 0.092365 | 0.092365 | 0.0 | 5.21 Comm | 0.051378 | 0.051378 | 0.051378 | 0.0 | 2.90 Output | 0.012478 | 0.012478 | 0.012478 | 0.0 | 0.70 Modify | 0.0010431 | 0.0010431 | 0.0010431 | 0.0 | 0.06 Other | | 0.201 | | | 11.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48199 ave 48199 max 48199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48199 Ave neighs/atom = 415.509 Neighbor list builds = 94 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1080557 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1080557 -128.35755 -128.35755 24.878911 -7.5917792 2.3910798 79.837434 -128.35755 0 1080600 -128.35778 -128.35778 -2.9599644 -6.4913481 -5.3060676 2.9175224 -128.35778 0 1080700 -128.3578 -128.3578 -0.043853765 0.02721732 -0.17655103 0.017772417 -128.3578 0 1080800 -128.3578 -128.3578 -0.011541257 -0.045236167 0.0097480345 0.0008643602 -128.3578 0 1080900 -128.3578 -128.3578 -0.010822057 -0.022931337 -0.0035610633 -0.005973771 -128.3578 0 1080999 -128.3578 -128.3578 -1.5958975e-07 -2.0206575e-06 -1.4431699e-06 2.9850582e-06 -128.3578 0 Loop time of 1.1296 on 1 procs for 442 steps with 116 atoms 59.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.357547296 -128.357798548 -128.357798548 Force two-norm initial, final = 0.229564 1.27287e-08 Force max component initial, final = 0.224305 8.3866e-09 Final line search alpha, max atom move = 1 8.3866e-09 Iterations, force evaluations = 442 884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88804 | 0.88804 | 0.88804 | 0.0 | 78.62 Neigh | 0.057463 | 0.057463 | 0.057463 | 0.0 | 5.09 Comm | 0.026665 | 0.026665 | 0.026665 | 0.0 | 2.36 Output | 0.00011277 | 0.00011277 | 0.00011277 | 0.0 | 0.01 Modify | 0.00055718 | 0.00055718 | 0.00055718 | 0.0 | 0.05 Other | | 0.1568 | | | 13.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48231 ave 48231 max 48231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48231 Ave neighs/atom = 415.784 Neighbor list builds = 60 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1080999 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1080999 -128.35463 -128.35463 7.865062 1.6379705 0.076875405 21.88034 -128.35463 0 1081000 -128.35463 -128.35463 -4.1317402 -4.9584589 -5.5093491 -1.9274126 -128.35463 0 1081100 -128.35464 -128.35464 0.34050722 0.73201968 0.41386367 -0.1243617 -128.35464 0 1081200 -128.35464 -128.35464 -0.15942347 -0.37028707 0.099243405 -0.20722673 -128.35464 0 1081300 -128.35464 -128.35464 -0.099715488 -0.46279125 0.10108678 0.062558003 -128.35464 0 1081400 -128.35464 -128.35464 0.013957768 -0.0055010887 0.02986343 0.017510964 -128.35464 0 1081500 -128.35464 -128.35464 0.014523979 0.036758464 -0.004260203 0.011073675 -128.35464 0 1081600 -128.35464 -128.35464 0.0024458622 0.0038947109 0.00082524124 0.0026176345 -128.35464 0 1081700 -128.35464 -128.35464 0.0018926615 -0.0011636507 0.0040088998 0.0028327354 -128.35464 0 1081795 -128.35464 -128.35464 1.207658e-07 1.4524845e-07 1.6225209e-07 5.4796857e-08 -128.35464 0 Loop time of 1.1833 on 1 procs for 796 steps with 116 atoms 93.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.354625829 -128.354644258 -128.354644258 Force two-norm initial, final = 0.0627114 9.57642e-10 Force max component initial, final = 0.0614791 4.55908e-10 Final line search alpha, max atom move = 1 4.55908e-10 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99883 | 0.99883 | 0.99883 | 0.0 | 84.41 Neigh | 0.01175 | 0.01175 | 0.01175 | 0.0 | 0.99 Comm | 0.041593 | 0.041593 | 0.041593 | 0.0 | 3.52 Output | 0.00021219 | 0.00021219 | 0.00021219 | 0.0 | 0.02 Modify | 0.00091529 | 0.00091529 | 0.00091529 | 0.0 | 0.08 Other | | 0.13 | | | 10.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48263 ave 48263 max 48263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48263 Ave neighs/atom = 416.06 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1081795 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1081795 -128.36027 -128.36027 -10.068499 3.9427871 0.51995879 -34.668243 -128.36027 0 1081800 -128.3603 -128.3603 -21.370489 -13.470348 -12.936824 -37.704295 -128.3603 0 1081900 -128.36032 -128.36032 -0.34422641 -3.4979071 1.1477906 1.3174373 -128.36032 0 1082000 -128.36033 -128.36033 -0.30612039 -0.34130134 -0.094362948 -0.48269689 -128.36033 0 1082100 -128.36033 -128.36033 0.00075115872 0.0037731159 -0.0013829464 -0.00013669337 -128.36033 0 1082200 -128.36033 -128.36033 0.00011689178 0.00011955973 0.0001253405 0.00010577512 -128.36033 0 1082271 -128.36033 -128.36033 -1.2888188e-08 -1.8766919e-07 2.1571775e-08 1.2743285e-07 -128.36033 0 Loop time of 0.765313 on 1 procs for 476 steps with 116 atoms 91.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.360273284 -128.360325353 -128.360325353 Force two-norm initial, final = 0.0999916 1.83205e-09 Force max component initial, final = 0.0974134 5.27303e-10 Final line search alpha, max atom move = 1 5.27303e-10 Iterations, force evaluations = 476 952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60322 | 0.60322 | 0.60322 | 0.0 | 78.82 Neigh | 0.038762 | 0.038762 | 0.038762 | 0.0 | 5.06 Comm | 0.050675 | 0.050675 | 0.050675 | 0.0 | 6.62 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.02 Modify | 0.00058889 | 0.00058889 | 0.00058889 | 0.0 | 0.08 Other | | 0.07192 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48215 ave 48215 max 48215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48215 Ave neighs/atom = 415.647 Neighbor list builds = 40 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1082271 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1082271 -128.37455 -128.37455 -28.371917 8.1083712 -1.0834534 -92.140669 -128.37455 0 1082300 -128.37486 -128.37486 0.9189427 1.0001403 0.32229438 1.4343934 -128.37486 0 1082400 -128.3749 -128.3749 -0.66571534 -0.66514891 -0.31433126 -1.0176658 -128.3749 0 1082500 -128.3749 -128.3749 -0.1050013 -0.31484787 0.070537492 -0.070693522 -128.3749 0 1082600 -128.3749 -128.3749 -0.12558103 0.13939021 -0.18310919 -0.33302411 -128.3749 0 1082700 -128.3749 -128.3749 0.0014508767 0.0052117693 -0.00089778995 3.8650723e-05 -128.3749 0 1082728 -128.3749 -128.3749 0.0010542542 0.0012679126 -0.00082426532 0.0027191152 -128.3749 0 Loop time of 0.800015 on 1 procs for 457 steps with 116 atoms 89.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.374548312 -128.374901759 -128.374901759 Force two-norm initial, final = 0.264684 9.25541e-06 Force max component initial, final = 0.258893 7.64002e-06 Final line search alpha, max atom move = 1 7.64002e-06 Iterations, force evaluations = 457 914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6274 | 0.6274 | 0.6274 | 0.0 | 78.42 Neigh | 0.075035 | 0.075035 | 0.075035 | 0.0 | 9.38 Comm | 0.027925 | 0.027925 | 0.027925 | 0.0 | 3.49 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.02 Modify | 0.00049138 | 0.00049138 | 0.00049138 | 0.0 | 0.06 Other | | 0.06903 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48207 ave 48207 max 48207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48207 Ave neighs/atom = 415.578 Neighbor list builds = 78 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1082728 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1082728 -128.39767 -128.39767 -46.497863 10.722924 -2.7454878 -147.47102 -128.39767 0 1082800 -128.39857 -128.39857 -0.63109542 -0.062320006 -0.56646219 -1.2645041 -128.39857 0 1082900 -128.39859 -128.39859 0.69549486 1.0519599 0.2871288 0.74739584 -128.39859 0 1083000 -128.39859 -128.39859 -0.0067573899 0.14413256 0.045982967 -0.2103877 -128.39859 0 1083100 -128.39859 -128.39859 0.01053776 -0.0803055 0.02270933 0.089209449 -128.39859 0 1083200 -128.39859 -128.39859 -0.00043717598 0.0036374273 -0.0038875638 -0.0010613914 -128.39859 0 1083300 -128.39859 -128.39859 -6.7732973e-05 -0.00042620508 -0.00025719422 0.00048020038 -128.39859 0 1083400 -128.39859 -128.39859 -0.00025299611 -0.00026653788 -7.42614e-05 -0.00041818906 -128.39859 0 1083500 -128.39859 -128.39859 -8.3461875e-08 1.086758e-06 -4.3337126e-06 2.9965689e-06 -128.39859 0 1083577 -128.39859 -128.39859 6.0452763e-10 2.9005734e-10 -2.9889056e-10 1.8224161e-09 -128.39859 0 Loop time of 1.46948 on 1 procs for 849 steps with 116 atoms 88.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.397672401 -128.398593241 -128.398593241 Force two-norm initial, final = 0.423131 9.4857e-12 Force max component initial, final = 0.414309 5.11991e-12 Final line search alpha, max atom move = 1 5.11991e-12 Iterations, force evaluations = 849 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1263 | 1.1263 | 1.1263 | 0.0 | 76.65 Neigh | 0.12352 | 0.12352 | 0.12352 | 0.0 | 8.41 Comm | 0.050878 | 0.050878 | 0.050878 | 0.0 | 3.46 Output | 0.0002079 | 0.0002079 | 0.0002079 | 0.0 | 0.01 Modify | 0.0011148 | 0.0011148 | 0.0011148 | 0.0 | 0.08 Other | | 0.1674 | | | 11.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48191 ave 48191 max 48191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48191 Ave neighs/atom = 415.44 Neighbor list builds = 94 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1083577 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1083577 -128.43004 -128.43004 -60.538904 17.897773 -0.84692672 -198.66756 -128.43004 0 1083600 -128.43152 -128.43152 -17.648054 -36.061506 -4.3270027 -12.555653 -128.43152 0 1083700 -128.43177 -128.43177 -2.9412964 0.86482544 -4.0921923 -5.5965223 -128.43177 0 1083800 -128.43177 -128.43177 -0.13624579 0.048114038 -0.64285345 0.18600204 -128.43177 0 1083900 -128.43177 -128.43177 0.17269664 0.13352753 0.30553222 0.079030184 -128.43177 0 1084000 -128.43177 -128.43177 -0.01325779 -0.075953811 -0.042331642 0.078512082 -128.43177 0 1084100 -128.43177 -128.43177 0.0014012883 0.0001594944 0.0055299442 -0.0014855736 -128.43177 0 1084200 -128.43177 -128.43177 0.0016224274 0.00018865964 0.0061580503 -0.0014794276 -128.43177 0 1084300 -128.43177 -128.43177 1.2863975e-05 0.00041254892 -0.0004361704 6.22134e-05 -128.43177 0 1084323 -128.43177 -128.43177 -0.00041266036 -0.00038898801 -0.00041050453 -0.00043848855 -128.43177 0 Loop time of 2.05664 on 1 procs for 746 steps with 116 atoms 55.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.430039048 -128.43177256 -128.43177256 Force two-norm initial, final = 0.57094 2.13966e-06 Force max component initial, final = 0.558037 1.23167e-06 Final line search alpha, max atom move = 1 1.23167e-06 Iterations, force evaluations = 746 1492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7298 | 1.7298 | 1.7298 | 0.0 | 84.11 Neigh | 0.088024 | 0.088024 | 0.088024 | 0.0 | 4.28 Comm | 0.05146 | 0.05146 | 0.05146 | 0.0 | 2.50 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.01 Modify | 0.00089312 | 0.00089312 | 0.00089312 | 0.0 | 0.04 Other | | 0.1863 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48183 ave 48183 max 48183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48183 Ave neighs/atom = 415.371 Neighbor list builds = 100 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1084323 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1084323 -128.47209 -128.47209 -79.842789 17.583503 -2.999986 -254.11188 -128.47209 0 1084400 -128.47486 -128.47486 -11.946772 -9.7486274 -15.696756 -10.394934 -128.47486 0 1084500 -128.47494 -128.47494 -0.25706481 -0.15410607 0.50382218 -1.1209105 -128.47494 0 1084600 -128.47495 -128.47495 -0.35580677 -0.31334068 -0.29341095 -0.46066869 -128.47495 0 1084700 -128.47495 -128.47495 -0.14664842 -0.49840573 -0.15041476 0.20887522 -128.47495 0 1084800 -128.47495 -128.47495 -0.00058378201 0.0029575711 0.0096644346 -0.014373352 -128.47495 0 1084881 -128.47495 -128.47495 7.2284452e-05 0.00022714631 -0.00012798237 0.00011768941 -128.47495 0 Loop time of 1.69359 on 1 procs for 558 steps with 116 atoms 58.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.472086543 -128.474946484 -128.474946484 Force two-norm initial, final = 0.728887 8.09424e-07 Force max component initial, final = 0.713595 6.37642e-07 Final line search alpha, max atom move = 1 6.37642e-07 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1238 | 1.1238 | 1.1238 | 0.0 | 66.36 Neigh | 0.38552 | 0.38552 | 0.38552 | 0.0 | 22.76 Comm | 0.054152 | 0.054152 | 0.054152 | 0.0 | 3.20 Output | 0.00015569 | 0.00015569 | 0.00015569 | 0.0 | 0.01 Modify | 0.0007937 | 0.0007937 | 0.0007937 | 0.0 | 0.05 Other | | 0.1291 | | | 7.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48199 ave 48199 max 48199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48199 Ave neighs/atom = 415.509 Neighbor list builds = 156 Dangerous builds = 108 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1084881 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1084881 -128.52434 -128.52434 -97.369902 18.823672 -4.1319218 -306.80146 -128.52434 0 1084900 -128.52796 -128.52796 9.1252757 7.2961448 6.4406085 13.639074 -128.52796 0 1085000 -128.52859 -128.52859 0.92911649 0.79288107 0.92036447 1.0741039 -128.52859 0 1085100 -128.5286 -128.5286 -0.19098324 -0.22053205 -0.15244934 -0.19996834 -128.5286 0 1085200 -128.5286 -128.5286 0.056785416 0.030382577 -0.057155354 0.19712902 -128.5286 0 1085300 -128.5286 -128.5286 0.004927418 0.0046611629 0.0050012848 0.0051198062 -128.5286 0 1085400 -128.5286 -128.5286 -1.1665751e-06 -2.5146686e-05 -2.5841303e-05 4.7488264e-05 -128.5286 0 1085500 -128.5286 -128.5286 1.3708005e-07 4.0789645e-07 7.8848244e-07 -7.8513876e-07 -128.5286 0 1085600 -128.5286 -128.5286 1.8359884e-08 3.5318274e-07 1.4436379e-08 -3.1253947e-07 -128.5286 0 1085700 -128.5286 -128.5286 -9.9194248e-10 -1.4863181e-09 -9.0158332e-10 -5.8792599e-10 -128.5286 0 1085712 -128.5286 -128.5286 -2.7348144e-09 -8.4299183e-09 3.3497063e-09 -3.1242312e-09 -128.5286 0 Loop time of 1.70835 on 1 procs for 831 steps with 116 atoms 71.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.52434344 -128.528599297 -128.528599297 Force two-norm initial, final = 0.879539 2.7893e-11 Force max component initial, final = 0.861275 2.36547e-11 Final line search alpha, max atom move = 1 2.36547e-11 Iterations, force evaluations = 831 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3594 | 1.3594 | 1.3594 | 0.0 | 79.57 Neigh | 0.15378 | 0.15378 | 0.15378 | 0.0 | 9.00 Comm | 0.064276 | 0.064276 | 0.064276 | 0.0 | 3.76 Output | 0.00023484 | 0.00023484 | 0.00023484 | 0.0 | 0.01 Modify | 0.00099635 | 0.00099635 | 0.00099635 | 0.0 | 0.06 Other | | 0.1297 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48287 ave 48287 max 48287 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48287 Ave neighs/atom = 416.267 Neighbor list builds = 117 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1085712 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1085712 -128.58733 -128.58733 -113.77042 17.947485 -2.2822818 -356.97645 -128.58733 0 1085800 -128.59312 -128.59312 15.688495 21.693959 9.7609641 15.610562 -128.59312 0 1085900 -128.59323 -128.59323 4.4685977 0.69192125 2.9567056 9.7571663 -128.59323 0 1086000 -128.59323 -128.59323 -0.07792694 -0.32499666 0.051907027 0.039308816 -128.59323 0 1086100 -128.59323 -128.59323 -0.070509007 -0.080943102 -0.075607558 -0.054976361 -128.59323 0 1086200 -128.59323 -128.59323 -0.039271668 -0.046534131 -0.017342057 -0.053938816 -128.59323 0 1086300 -128.59323 -128.59323 -0.022188771 -0.01675343 -0.036007758 -0.013805124 -128.59323 0 1086400 -128.59323 -128.59323 -0.031643732 -0.001881399 -0.069545069 -0.023504728 -128.59323 0 1086500 -128.59323 -128.59323 2.5064979e-05 1.1797105e-05 1.3714665e-05 4.9683167e-05 -128.59323 0 1086518 -128.59323 -128.59323 2.0426916e-05 0.00011056417 0.00019926884 -0.00024855226 -128.59323 0 Loop time of 2.10262 on 1 procs for 806 steps with 116 atoms 61.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.587329853 -128.593234183 -128.593234183 Force two-norm initial, final = 1.02272 9.58103e-07 Force max component initial, final = 1.00173 6.97479e-07 Final line search alpha, max atom move = 1 6.97479e-07 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5658 | 1.5658 | 1.5658 | 0.0 | 74.47 Neigh | 0.2204 | 0.2204 | 0.2204 | 0.0 | 10.48 Comm | 0.095681 | 0.095681 | 0.095681 | 0.0 | 4.55 Output | 0.016381 | 0.016381 | 0.016381 | 0.0 | 0.78 Modify | 0.0010753 | 0.0010753 | 0.0010753 | 0.0 | 0.05 Other | | 0.2032 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48295 ave 48295 max 48295 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48295 Ave neighs/atom = 416.336 Neighbor list builds = 132 Dangerous builds = 86 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1086518 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1086518 -128.66139 -128.66139 -129.40724 15.839107 -0.00087087228 -404.05994 -128.66139 0 1086600 -128.66891 -128.66891 13.521369 8.3639521 20.622192 11.577962 -128.66891 0 1086700 -128.66915 -128.66915 0.088741926 0.15524322 0.47632248 -0.36533991 -128.66915 0 1086800 -128.66915 -128.66915 -0.27156936 -0.22979527 -0.34795078 -0.23696204 -128.66915 0 1086900 -128.66915 -128.66915 0.032688217 -0.1048121 0.27949269 -0.076615934 -128.66915 0 1087000 -128.66915 -128.66915 0.12859881 -0.0093234875 0.30618905 0.088930883 -128.66915 0 1087100 -128.66915 -128.66915 -0.050869773 -0.15025298 0.085656303 -0.088012644 -128.66915 0 1087200 -128.66915 -128.66915 -0.058192646 -0.11839873 -0.0018959127 -0.054283292 -128.66915 0 1087300 -128.66915 -128.66915 0.026889172 -0.0025109001 -0.030411117 0.11358953 -128.66915 0 1087400 -128.66915 -128.66915 0.007828951 -0.0083531528 -0.10312787 0.13496788 -128.66915 0 1087500 -128.66915 -128.66915 0.025925255 0.016304166 -0.0058512718 0.06732287 -128.66915 0 1087550 -128.66915 -128.66915 6.9183388e-05 -0.0075267226 -0.018075434 0.025809706 -128.66915 0 Loop time of 2.1894 on 1 procs for 1032 steps with 116 atoms 77.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.66139045 -128.669152263 -128.669152263 Force two-norm initial, final = 1.15707 9.10235e-05 Force max component initial, final = 1.13333 7.23939e-05 Final line search alpha, max atom move = 1 7.23939e-05 Iterations, force evaluations = 1032 2064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6511 | 1.6511 | 1.6511 | 0.0 | 75.41 Neigh | 0.24407 | 0.24407 | 0.24407 | 0.0 | 11.15 Comm | 0.095125 | 0.095125 | 0.095125 | 0.0 | 4.34 Output | 0.00033927 | 0.00033927 | 0.00033927 | 0.0 | 0.02 Modify | 0.0013885 | 0.0013885 | 0.0013885 | 0.0 | 0.06 Other | | 0.1974 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48343 ave 48343 max 48343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48343 Ave neighs/atom = 416.75 Neighbor list builds = 138 Dangerous builds = 96 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1087550 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1087550 -128.74654 -128.74654 -146.97552 6.4906866 0.055250472 -447.4725 -128.74654 0 1087600 -128.75585 -128.75585 -1.7801744 -0.97069632 -3.833924 -0.53590304 -128.75585 0 1087700 -128.75627 -128.75627 -0.25708408 0.2538376 -0.19310098 -0.83198885 -128.75627 0 1087800 -128.75627 -128.75627 0.038427088 -0.13629456 -0.23991962 0.49149545 -128.75627 0 1087900 -128.75627 -128.75627 0.17494561 0.21638173 0.19957261 0.10888248 -128.75627 0 1088000 -128.75627 -128.75627 0.0071997798 -0.0036043905 -0.010122862 0.035326592 -128.75627 0 1088090 -128.75627 -128.75627 -0.00047188066 -0.00010348277 -0.005538862 0.0042267028 -128.75627 0 Loop time of 1.20118 on 1 procs for 540 steps with 116 atoms 74.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.746542139 -128.756270882 -128.756270882 Force two-norm initial, final = 1.28048 4.45037e-05 Force max component initial, final = 1.25444 1.55197e-05 Final line search alpha, max atom move = 1 1.55197e-05 Iterations, force evaluations = 540 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74118 | 0.74118 | 0.74118 | 0.0 | 61.70 Neigh | 0.28863 | 0.28863 | 0.28863 | 0.0 | 24.03 Comm | 0.049262 | 0.049262 | 0.049262 | 0.0 | 4.10 Output | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 0.01 Modify | 0.00065351 | 0.00065351 | 0.00065351 | 0.0 | 0.05 Other | | 0.1213 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48381 ave 48381 max 48381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48381 Ave neighs/atom = 417.078 Neighbor list builds = 132 Dangerous builds = 90 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1088090 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1088090 -128.84168 -128.84168 -158.13629 -3.0243317 6.2359937 -477.62054 -128.84168 0 1088100 -128.85067 -128.85067 -193.87271 -146.66093 -160.0257 -274.93152 -128.85067 0 1088200 -128.85297 -128.85297 0.071053784 -0.34997592 0.32748378 0.23565349 -128.85297 0 1088300 -128.8531 -128.8531 -2.0010741 -1.7215658 -3.8635428 -0.41811385 -128.8531 0 1088400 -128.85311 -128.85311 0.70327697 -0.41285665 1.1777322 1.3449553 -128.85311 0 1088500 -128.85311 -128.85311 -0.18024463 -0.18600676 -0.18005756 -0.17466955 -128.85311 0 1088600 -128.85311 -128.85311 -0.054813115 -0.021503662 0.0047084887 -0.14764417 -128.85311 0 1088700 -128.85311 -128.85311 -0.025182906 -0.11641906 -0.085068722 0.12593906 -128.85311 0 1088800 -128.85311 -128.85311 0.014597831 -0.045418388 0.077143066 0.012068816 -128.85311 0 1088900 -128.85311 -128.85311 0.001170039 0.0055975886 0.0223641 -0.024451572 -128.85311 0 1088985 -128.85311 -128.85311 0.013962178 0.018390334 0.024802099 -0.0013058973 -128.85311 0 Loop time of 2.06076 on 1 procs for 895 steps with 116 atoms 68.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.841675281 -128.853106528 -128.853106528 Force two-norm initial, final = 1.36702 8.92542e-05 Force max component initial, final = 1.33819 6.94521e-05 Final line search alpha, max atom move = 1 6.94521e-05 Iterations, force evaluations = 895 1790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5602 | 1.5602 | 1.5602 | 0.0 | 75.71 Neigh | 0.26278 | 0.26278 | 0.26278 | 0.0 | 12.75 Comm | 0.057742 | 0.057742 | 0.057742 | 0.0 | 2.80 Output | 0.00022197 | 0.00022197 | 0.00022197 | 0.0 | 0.01 Modify | 0.0010729 | 0.0010729 | 0.0010729 | 0.0 | 0.05 Other | | 0.1787 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48395 ave 48395 max 48395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48395 Ave neighs/atom = 417.198 Neighbor list builds = 170 Dangerous builds = 117 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1088985 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1088985 -128.94402 -128.94402 -168.7069 -19.56872 10.236623 -496.78862 -128.94402 0 1089000 -128.95419 -128.95419 85.116894 26.672631 34.691032 193.98702 -128.95419 0 1089100 -128.95636 -128.95636 -1.792423 -3.2193164 1.5698003 -3.7277529 -128.95636 0 1089200 -128.9565 -128.9565 2.4161298 3.3349676 2.3430662 1.5703557 -128.9565 0 1089300 -128.9565 -128.9565 0.19537364 -0.19568808 1.0496674 -0.26785839 -128.9565 0 1089400 -128.9565 -128.9565 0.08903208 0.092951056 0.15653092 0.017614259 -128.9565 0 1089500 -128.9565 -128.9565 -0.0099019549 0.018384554 -0.013710264 -0.034380155 -128.9565 0 1089600 -128.9565 -128.9565 -0.048185666 -0.076573742 -0.0255974 -0.042385856 -128.9565 0 1089700 -128.9565 -128.9565 -0.001522863 -0.0018631311 -0.00047300895 -0.0022324489 -128.9565 0 1089800 -128.9565 -128.9565 -0.00011096176 -0.00042554013 -0.00047976965 0.00057242448 -128.9565 0 1089879 -128.9565 -128.9565 5.3770566e-06 5.544771e-05 -1.0769489e-05 -2.8547051e-05 -128.9565 0 Loop time of 2.399 on 1 procs for 894 steps with 116 atoms 67.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.944020237 -128.956500049 -128.956500049 Force two-norm initial, final = 1.42275 1.77486e-07 Force max component initial, final = 1.39104 1.55144e-07 Final line search alpha, max atom move = 1 1.55144e-07 Iterations, force evaluations = 894 1788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7266 | 1.7266 | 1.7266 | 0.0 | 71.97 Neigh | 0.3565 | 0.3565 | 0.3565 | 0.0 | 14.86 Comm | 0.10558 | 0.10558 | 0.10558 | 0.0 | 4.40 Output | 0.00025034 | 0.00025034 | 0.00025034 | 0.0 | 0.01 Modify | 0.0012729 | 0.0012729 | 0.0012729 | 0.0 | 0.05 Other | | 0.2088 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48403 ave 48403 max 48403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48403 Ave neighs/atom = 417.267 Neighbor list builds = 172 Dangerous builds = 121 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1089879 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1089879 -129.04805 -129.04805 -166.23751 -38.700667 22.107112 -482.11898 -129.04805 0 1089900 -129.05824 -129.05824 25.478604 119.28174 17.32066 -60.166584 -129.05824 0 1090000 -129.05998 -129.05998 -1.681918 -8.4095204 -6.1520352 9.5158016 -129.05998 0 1090100 -129.06009 -129.06009 0.28507147 1.4954418 -0.46846794 -0.17175942 -129.06009 0 1090200 -129.06009 -129.06009 1.4642483 2.2076183 0.039223364 2.1459034 -129.06009 0 1090300 -129.06009 -129.06009 -0.11255689 -0.045509316 -0.056817377 -0.23534397 -129.06009 0 1090400 -129.06009 -129.06009 -0.014696256 -0.011416064 -0.02137405 -0.011298655 -129.06009 0 1090500 -129.06009 -129.06009 -0.0028118179 -0.0031653039 -0.0039361088 -0.0013340411 -129.06009 0 1090600 -129.06009 -129.06009 -9.8473034e-05 -9.9988607e-05 -9.8347383e-05 -9.7083112e-05 -129.06009 0 1090678 -129.06009 -129.06009 -6.0969483e-09 -1.3815625e-09 -8.9136398e-09 -7.9956424e-09 -129.06009 0 Loop time of 1.92913 on 1 procs for 799 steps with 116 atoms 78.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.048051236 -129.060093098 -129.060093098 Force two-norm initial, final = 1.38552 4.34245e-11 Force max component initial, final = 1.34914 2.49293e-11 Final line search alpha, max atom move = 1 2.49293e-11 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.408 | 1.408 | 1.408 | 0.0 | 72.98 Neigh | 0.2552 | 0.2552 | 0.2552 | 0.0 | 13.23 Comm | 0.060918 | 0.060918 | 0.060918 | 0.0 | 3.16 Output | 0.00025988 | 0.00025988 | 0.00025988 | 0.0 | 0.01 Modify | 0.0011451 | 0.0011451 | 0.0011451 | 0.0 | 0.06 Other | | 0.2036 | | | 10.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48449 ave 48449 max 48449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48449 Ave neighs/atom = 417.664 Neighbor list builds = 158 Dangerous builds = 112 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1090678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1090678 -129.14436 -129.14436 -153.93026 -63.856878 37.178153 -435.11204 -129.14436 0 1090700 -129.15266 -129.15266 -37.521038 -82.31156 -20.823115 -9.4284398 -129.15266 0 1090800 -129.15402 -129.15402 -8.0371287 -12.586251 5.3821583 -16.907293 -129.15402 0 1090900 -129.15409 -129.15409 1.187891 -0.79040036 3.7045679 0.64950538 -129.15409 0 1091000 -129.15409 -129.15409 0.55115642 0.71574685 -0.066971789 1.0046942 -129.15409 0 1091100 -129.15409 -129.15409 -0.15454822 -0.040508294 -0.03369705 -0.3894393 -129.15409 0 1091200 -129.15409 -129.15409 0.22384467 0.15666162 0.25860499 0.2562674 -129.15409 0 1091300 -129.15409 -129.15409 -0.094185023 -0.13799205 -0.082086587 -0.062476431 -129.15409 0 1091400 -129.15409 -129.15409 0.037933302 0.049192986 0.23001419 -0.16540727 -129.15409 0 1091483 -129.15409 -129.15409 0.0010095795 0.0014136436 0.00096151061 0.00065358425 -129.15409 0 Loop time of 1.72876 on 1 procs for 805 steps with 116 atoms 86.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.144364186 -129.154089752 -129.154089752 Force two-norm initial, final = 1.26202 1.00868e-05 Force max component initial, final = 1.21689 3.95136e-06 Final line search alpha, max atom move = 1 3.95136e-06 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3084 | 1.3084 | 1.3084 | 0.0 | 75.69 Neigh | 0.17591 | 0.17591 | 0.17591 | 0.0 | 10.18 Comm | 0.060676 | 0.060676 | 0.060676 | 0.0 | 3.51 Output | 0.00023794 | 0.00023794 | 0.00023794 | 0.0 | 0.01 Modify | 0.0011771 | 0.0011771 | 0.0011771 | 0.0 | 0.07 Other | | 0.1823 | | | 10.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48481 ave 48481 max 48481 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48481 Ave neighs/atom = 417.94 Neighbor list builds = 154 Dangerous builds = 105 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1091483 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1091483 -129.2205 -129.2205 -118.33964 -86.376774 60.396397 -329.03853 -129.2205 0 1091500 -129.22518 -129.22518 7.781623 7.0184897 5.7671672 10.559212 -129.22518 0 1091600 -129.22614 -129.22614 0.48879702 0.6613552 0.32329331 0.48174255 -129.22614 0 1091700 -129.22617 -129.22617 0.57712664 0.67540386 0.22835501 0.82762104 -129.22617 0 1091800 -129.22617 -129.22617 -0.010036089 -0.10745486 0.0011532564 0.076193339 -129.22617 0 1091900 -129.22617 -129.22617 0.044235894 0.087760455 0.038838027 0.0061091987 -129.22617 0 1092000 -129.22617 -129.22617 0.010936957 -0.0076299608 0.0066150847 0.033825747 -129.22617 0 1092100 -129.22617 -129.22617 -0.0076699032 0.0091614355 -0.042293138 0.010121993 -129.22617 0 1092200 -129.22617 -129.22617 -0.020034852 -0.021164105 -0.022157659 -0.016782792 -129.22617 0 1092300 -129.22617 -129.22617 -0.011684373 -0.014757518 -0.01523555 -0.0050600514 -129.22617 0 1092400 -129.22617 -129.22617 -0.007643927 -0.010553368 -0.010929399 -0.0014490142 -129.22617 0 1092500 -129.22617 -129.22617 -0.0016083851 -0.0027557481 -0.0029044938 0.0008350866 -129.22617 0 1092600 -129.22617 -129.22617 -2.4385544e-05 -0.00023860459 0.00019831345 -3.2865493e-05 -129.22617 0 1092631 -129.22617 -129.22617 7.3552468e-07 7.4355397e-07 7.4799515e-07 7.1502493e-07 -129.22617 0 Loop time of 2.37901 on 1 procs for 1148 steps with 116 atoms 84.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.220502621 -129.226166722 -129.226166722 Force two-norm initial, final = 0.987153 3.57083e-09 Force max component initial, final = 0.919769 2.08983e-09 Final line search alpha, max atom move = 1 2.08983e-09 Iterations, force evaluations = 1148 2296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9145 | 1.9145 | 1.9145 | 0.0 | 80.47 Neigh | 0.1224 | 0.1224 | 0.1224 | 0.0 | 5.15 Comm | 0.0934 | 0.0934 | 0.0934 | 0.0 | 3.93 Output | 0.00033903 | 0.00033903 | 0.00033903 | 0.0 | 0.01 Modify | 0.0016208 | 0.0016208 | 0.0016208 | 0.0 | 0.07 Other | | 0.2468 | | | 10.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48521 ave 48521 max 48521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48521 Ave neighs/atom = 418.284 Neighbor list builds = 107 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1092631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1092631 -129.26439 -129.26439 -71.35027 -110.68187 85.087094 -188.45603 -129.26439 0 1092700 -129.26613 -129.26613 0.52382078 0.42490033 -0.50946315 1.6560252 -129.26613 0 1092800 -129.26618 -129.26618 0.1851842 0.17333049 0.23625484 0.14596728 -129.26618 0 1092900 -129.26618 -129.26618 0.018733438 0.020289437 0.060315128 -0.02440425 -129.26618 0 1093000 -129.26618 -129.26618 -0.018078075 -0.022869805 -0.022940177 -0.0084242435 -129.26618 0 1093100 -129.26618 -129.26618 -9.2819162e-05 0.00032189117 0.00034909705 -0.00094944571 -129.26618 0 1093200 -129.26618 -129.26618 -5.6722993e-05 -5.4495247e-05 -5.4567408e-05 -6.1106324e-05 -129.26618 0 1093300 -129.26618 -129.26618 -2.5768617e-07 -7.4233812e-06 2.7298123e-06 3.9205104e-06 -129.26618 0 1093392 -129.26618 -129.26618 8.9985817e-08 8.4574002e-07 -3.0535382e-07 -2.7042875e-07 -129.26618 0 Loop time of 1.33462 on 1 procs for 761 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.264389338 -129.2661778 -129.2661778 Force two-norm initial, final = 0.66552 2.62771e-09 Force max component initial, final = 0.526599 2.36311e-09 Final line search alpha, max atom move = 1 2.36311e-09 Iterations, force evaluations = 761 1522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0423 | 1.0423 | 1.0423 | 0.0 | 78.10 Neigh | 0.096131 | 0.096131 | 0.096131 | 0.0 | 7.20 Comm | 0.05157 | 0.05157 | 0.05157 | 0.0 | 3.86 Output | 0.00026107 | 0.00026107 | 0.00026107 | 0.0 | 0.02 Modify | 0.0010078 | 0.0010078 | 0.0010078 | 0.0 | 0.08 Other | | 0.1433 | | | 10.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48537 ave 48537 max 48537 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48537 Ave neighs/atom = 418.422 Neighbor list builds = 86 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1093392 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1093392 -129.27122 -129.27122 -11.415357 -115.22797 105.80213 -24.820233 -129.27122 0 1093400 -129.2713 -129.2713 -1.5008549 -0.74605127 0.10714615 -3.8636597 -129.2713 0 1093500 -129.27131 -129.27131 0.26141201 0.65710747 -0.0085131739 0.13564172 -129.27131 0 1093600 -129.27131 -129.27131 0.012616969 0.0072922666 0.0037556486 0.026802991 -129.27131 0 1093700 -129.27131 -129.27131 0.016585645 0.037272151 0.00077518154 0.011709602 -129.27131 0 1093800 -129.27131 -129.27131 -5.5633025e-05 -0.0022673893 0.0023621007 -0.00026161047 -129.27131 0 1093900 -129.27131 -129.27131 -2.2507382e-07 8.8224819e-06 1.2745667e-05 -2.2243371e-05 -129.27131 0 1094000 -129.27131 -129.27131 2.9219694e-08 1.1364586e-09 4.9663479e-08 3.6859145e-08 -129.27131 0 1094100 -129.27131 -129.27131 -1.3979699e-10 -4.7010724e-10 6.1850634e-10 -5.6779007e-10 -129.27131 0 1094179 -129.27131 -129.27131 -5.6314402e-10 -3.106222e-10 -4.7479306e-10 -9.0401679e-10 -129.27131 0 Loop time of 1.43175 on 1 procs for 787 steps with 116 atoms 91.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.271217019 -129.271313879 -129.271313879 Force two-norm initial, final = 0.442725 5.2204e-12 Force max component initial, final = 0.321913 2.52556e-12 Final line search alpha, max atom move = 1 2.52556e-12 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1861 | 1.1861 | 1.1861 | 0.0 | 82.84 Neigh | 0.033229 | 0.033229 | 0.033229 | 0.0 | 2.32 Comm | 0.04971 | 0.04971 | 0.04971 | 0.0 | 3.47 Output | 0.00024557 | 0.00024557 | 0.00024557 | 0.0 | 0.02 Modify | 0.0011299 | 0.0011299 | 0.0011299 | 0.0 | 0.08 Other | | 0.1613 | | | 11.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48537 ave 48537 max 48537 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48537 Ave neighs/atom = 418.422 Neighbor list builds = 28 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1094179 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1094179 -129.2471 -129.2471 44.963775 -109.38147 123.17942 121.09338 -129.2471 0 1094200 -129.24774 -129.24774 19.345428 15.024568 15.049975 27.96174 -129.24774 0 1094300 -129.24783 -129.24783 0.13913408 0.13500989 0.8313536 -0.54896125 -129.24783 0 1094400 -129.24783 -129.24783 -0.061574658 0.034691208 -0.13937639 -0.080038789 -129.24783 0 1094500 -129.24783 -129.24783 -0.088588938 -0.16930226 -0.022165939 -0.074298618 -129.24783 0 1094600 -129.24783 -129.24783 -0.007551389 0.00020017517 -0.052199803 0.029345461 -129.24783 0 1094700 -129.24783 -129.24783 -0.0011351964 0.0068608994 -0.014359342 0.0040928533 -129.24783 0 1094800 -129.24783 -129.24783 -0.00076277469 -0.0055301747 0.0097590545 -0.0065172039 -129.24783 0 1094900 -129.24783 -129.24783 0.0011783327 0.0029441652 0.0019184194 -0.0013275866 -129.24783 0 1094997 -129.24783 -129.24783 -2.4119142e-05 -9.5555191e-06 -5.0367949e-06 -5.7765112e-05 -129.24783 0 Loop time of 1.53198 on 1 procs for 818 steps with 116 atoms 91.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.24710105 -129.247833974 -129.247833974 Force two-norm initial, final = 0.576015 2.30724e-07 Force max component initial, final = 0.344116 1.61368e-07 Final line search alpha, max atom move = 1 1.61368e-07 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1697 | 1.1697 | 1.1697 | 0.0 | 76.35 Neigh | 0.14229 | 0.14229 | 0.14229 | 0.0 | 9.29 Comm | 0.053701 | 0.053701 | 0.053701 | 0.0 | 3.51 Output | 0.00022721 | 0.00022721 | 0.00022721 | 0.0 | 0.01 Modify | 0.0011024 | 0.0011024 | 0.0011024 | 0.0 | 0.07 Other | | 0.165 | | | 10.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48569 ave 48569 max 48569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48569 Ave neighs/atom = 418.698 Neighbor list builds = 78 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1094997 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1094997 -129.20489 -129.20489 77.013503 -97.549701 119.3009 209.28931 -129.20489 0 1095000 -129.20508 -129.20508 33.157906 12.671573 13.579176 73.222969 -129.20508 0 1095100 -129.20688 -129.20688 -1.7087805 -1.038336 -3.1648785 -0.92312715 -129.20688 0 1095200 -129.20689 -129.20689 0.09708087 0.079606143 0.1606612 0.05097527 -129.20689 0 1095300 -129.20689 -129.20689 0.062454341 0.010625221 -0.071157924 0.24789573 -129.20689 0 1095400 -129.20689 -129.20689 0.00016159477 0.0041820612 -0.0025441061 -0.0011531707 -129.20689 0 1095500 -129.20689 -129.20689 8.2948081e-06 -1.156132e-05 -2.8433448e-05 6.4879193e-05 -129.20689 0 1095600 -129.20689 -129.20689 -2.4623116e-06 -3.8449161e-08 -3.5264202e-06 -3.8220655e-06 -129.20689 0 1095700 -129.20689 -129.20689 5.5900179e-08 3.7031424e-08 7.1523625e-08 5.9145488e-08 -129.20689 0 1095716 -129.20689 -129.20689 -4.1186222e-09 -9.6215487e-09 1.5941059e-08 -1.8675377e-08 -129.20689 0 Loop time of 1.84916 on 1 procs for 719 steps with 116 atoms 64.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.204886484 -129.206894469 -129.206894469 Force two-norm initial, final = 0.737871 7.79799e-11 Force max component initial, final = 0.584745 5.21752e-11 Final line search alpha, max atom move = 1 5.21752e-11 Iterations, force evaluations = 719 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4304 | 1.4304 | 1.4304 | 0.0 | 77.35 Neigh | 0.16172 | 0.16172 | 0.16172 | 0.0 | 8.75 Comm | 0.084248 | 0.084248 | 0.084248 | 0.0 | 4.56 Output | 0.00022888 | 0.00022888 | 0.00022888 | 0.0 | 0.01 Modify | 0.00094604 | 0.00094604 | 0.00094604 | 0.0 | 0.05 Other | | 0.1717 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48545 ave 48545 max 48545 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48545 Ave neighs/atom = 418.491 Neighbor list builds = 90 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1095716 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1095716 -129.1566 -129.1566 92.412383 -81.89727 109.11831 250.0161 -129.1566 0 1095800 -129.15926 -129.15926 0.66780293 -0.070135413 0.76111952 1.3124247 -129.15926 0 1095900 -129.1593 -129.1593 0.24800517 -0.6662724 0.41606328 0.99422464 -129.1593 0 1096000 -129.1593 -129.1593 -0.089146783 -0.049807213 -0.049695676 -0.16793746 -129.1593 0 1096100 -129.1593 -129.1593 0.01960373 0.055494186 -0.026539302 0.029856306 -129.1593 0 1096119 -129.1593 -129.1593 -0.0025816205 -0.00050358948 -0.0053866371 -0.0018546349 -129.1593 0 Loop time of 1.30525 on 1 procs for 403 steps with 116 atoms 51.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.156596296 -129.159303353 -129.159303353 Force two-norm initial, final = 0.810603 1.63659e-05 Force max component initial, final = 0.698678 1.50552e-05 Final line search alpha, max atom move = 1 1.50552e-05 Iterations, force evaluations = 403 806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95458 | 0.95458 | 0.95458 | 0.0 | 73.13 Neigh | 0.18785 | 0.18785 | 0.18785 | 0.0 | 14.39 Comm | 0.02706 | 0.02706 | 0.02706 | 0.0 | 2.07 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.01 Modify | 0.00051546 | 0.00051546 | 0.00051546 | 0.0 | 0.04 Other | | 0.1352 | | | 10.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48513 ave 48513 max 48513 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48513 Ave neighs/atom = 418.216 Neighbor list builds = 86 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1096119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1096119 -129.1104 -129.1104 89.365406 -68.516207 92.54312 244.06931 -129.1104 0 1096200 -129.1129 -129.1129 -1.1593578 -0.057125624 0.37236373 -3.7933114 -129.1129 0 1096300 -129.11295 -129.11295 1.327534 -1.682081 7.1501017 -1.4854188 -129.11295 0 1096400 -129.11296 -129.11296 0.035984451 0.11218278 0.043399133 -0.04762856 -129.11296 0 1096500 -129.11296 -129.11296 0.062771149 0.033232025 0.1483908 0.0066906208 -129.11296 0 1096600 -129.11296 -129.11296 0.0035088248 -0.017141194 0.0058210557 0.021846613 -129.11296 0 1096700 -129.11296 -129.11296 0.0064168162 0.025890802 0.00053782073 -0.0071781741 -129.11296 0 1096800 -129.11296 -129.11296 0.0038622057 0.0055394652 -0.0011355975 0.0071827496 -129.11296 0 1096900 -129.11296 -129.11296 -1.6504608e-06 2.8871473e-05 -9.9434333e-05 6.5611477e-05 -129.11296 0 1097000 -129.11296 -129.11296 5.3816336e-09 1.3718152e-06 -1.2049466e-06 -1.5072365e-07 -129.11296 0 1097071 -129.11296 -129.11296 -5.7457789e-09 -1.6701499e-08 -7.2639584e-08 7.2103746e-08 -129.11296 0 Loop time of 1.98297 on 1 procs for 952 steps with 116 atoms 73.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.110401272 -129.112959969 -129.112959969 Force two-norm initial, final = 0.769026 8.23414e-10 Force max component initial, final = 0.68223 2.0308e-10 Final line search alpha, max atom move = 1 2.0308e-10 Iterations, force evaluations = 952 1904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5386 | 1.5386 | 1.5386 | 0.0 | 77.59 Neigh | 0.10729 | 0.10729 | 0.10729 | 0.0 | 5.41 Comm | 0.095 | 0.095 | 0.095 | 0.0 | 4.79 Output | 0.00028396 | 0.00028396 | 0.00028396 | 0.0 | 0.01 Modify | 0.017202 | 0.017202 | 0.017202 | 0.0 | 0.87 Other | | 0.2246 | | | 11.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48481 ave 48481 max 48481 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48481 Ave neighs/atom = 417.94 Neighbor list builds = 112 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1097071 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1097071 -129.07084 -129.07084 78.27174 -51.817011 75.409281 211.22295 -129.07084 0 1097100 -129.07259 -129.07259 9.3004416 3.8245469 15.160519 8.9162587 -129.07259 0 1097200 -129.07276 -129.07276 -1.550912 -9.9405512 10.577933 -5.2901183 -129.07276 0 1097300 -129.07277 -129.07277 -0.091537945 -0.16910631 -0.19131979 0.085812256 -129.07277 0 1097400 -129.07277 -129.07277 0.11449513 0.03133694 0.21468664 0.097461812 -129.07277 0 1097500 -129.07277 -129.07277 -0.0149866 -0.052795147 0.0030564603 0.0047788854 -129.07277 0 1097600 -129.07277 -129.07277 -0.0019394735 -0.0039803165 -0.0016411288 -0.00019697513 -129.07277 0 1097700 -129.07277 -129.07277 -0.00099917179 -0.0039653252 0.0017099526 -0.00074214272 -129.07277 0 1097800 -129.07277 -129.07277 0.00020109915 0.00027925933 0.00021633255 0.00010770557 -129.07277 0 1097900 -129.07277 -129.07277 -1.2399259e-08 -1.049965e-08 -1.6419206e-08 -1.0278922e-08 -129.07277 0 1097988 -129.07277 -129.07277 -1.0534989e-08 -7.2905357e-09 -5.521674e-09 -1.8792759e-08 -129.07277 0 Loop time of 1.92344 on 1 procs for 917 steps with 116 atoms 75.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.070844853 -129.072771746 -129.072771746 Force two-norm initial, final = 0.656446 5.92295e-11 Force max component initial, final = 0.590564 5.25414e-11 Final line search alpha, max atom move = 1 5.25414e-11 Iterations, force evaluations = 917 1834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5292 | 1.5292 | 1.5292 | 0.0 | 79.50 Neigh | 0.095942 | 0.095942 | 0.095942 | 0.0 | 4.99 Comm | 0.055619 | 0.055619 | 0.055619 | 0.0 | 2.89 Output | 0.00028992 | 0.00028992 | 0.00028992 | 0.0 | 0.02 Modify | 0.0012076 | 0.0012076 | 0.0012076 | 0.0 | 0.06 Other | | 0.2412 | | | 12.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48481 ave 48481 max 48481 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48481 Ave neighs/atom = 417.94 Neighbor list builds = 88 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1097988 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1097988 -129.0404 -129.0404 59.995143 -36.882795 53.962822 162.9054 -129.0404 0 1098000 -129.04133 -129.04133 -29.876356 -28.335802 -6.764274 -54.528993 -129.04133 0 1098100 -129.04155 -129.04155 -0.22724147 1.0108418 -0.065138955 -1.6274273 -129.04155 0 1098200 -129.04156 -129.04156 -0.20446857 -0.19997293 -0.084235357 -0.32919743 -129.04156 0 1098300 -129.04156 -129.04156 -0.058735365 -0.24832779 0.1691814 -0.097059702 -129.04156 0 1098400 -129.04156 -129.04156 0.046185656 0.020539706 0.067332605 0.050684658 -129.04156 0 1098500 -129.04156 -129.04156 0.038889534 0.078501596 0.0099526623 0.028214343 -129.04156 0 1098600 -129.04156 -129.04156 0.0089366947 0.0052004415 0.015023552 0.0065860904 -129.04156 0 1098700 -129.04156 -129.04156 0.00046992023 -0.0052909034 0.0065813858 0.00011927833 -129.04156 0 1098800 -129.04156 -129.04156 -1.2438967e-05 0.00010486491 6.127831e-05 -0.00020346012 -129.04156 0 1098823 -129.04156 -129.04156 3.8260803e-05 3.3708153e-05 3.94091e-05 4.1665155e-05 -129.04156 0 Loop time of 1.39747 on 1 procs for 835 steps with 116 atoms 87.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.040403031 -129.041562993 -129.041562993 Force two-norm initial, final = 0.500904 1.89135e-07 Force max component initial, final = 0.455573 1.16516e-07 Final line search alpha, max atom move = 1 1.16516e-07 Iterations, force evaluations = 835 1670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1152 | 1.1152 | 1.1152 | 0.0 | 79.80 Neigh | 0.084558 | 0.084558 | 0.084558 | 0.0 | 6.05 Comm | 0.048623 | 0.048623 | 0.048623 | 0.0 | 3.48 Output | 0.00028992 | 0.00028992 | 0.00028992 | 0.0 | 0.02 Modify | 0.0010507 | 0.0010507 | 0.0010507 | 0.0 | 0.08 Other | | 0.1477 | | | 10.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48483 ave 48483 max 48483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48483 Ave neighs/atom = 417.957 Neighbor list builds = 78 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1098823 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1098823 -129.02029 -129.02029 38.507305 -26.435269 34.341266 107.61592 -129.02029 0 1098900 -129.0208 -129.0208 0.6673361 0.25196615 7.9166752 -6.1666331 -129.0208 0 1099000 -129.02081 -129.02081 -0.0011912291 -0.05036142 -0.019949532 0.066737265 -129.02081 0 1099100 -129.02081 -129.02081 -0.0064017667 -0.097146618 0.08078195 -0.0028406321 -129.02081 0 1099200 -129.02081 -129.02081 0.0089316011 0.009966015 0.013190385 0.0036384031 -129.02081 0 1099300 -129.02081 -129.02081 0.009589611 -0.0022195334 0.012645864 0.018342503 -129.02081 0 1099351 -129.02081 -129.02081 2.0906984e-05 0.00047014478 0.00063357202 -0.0010409958 -129.02081 0 Loop time of 0.924858 on 1 procs for 528 steps with 116 atoms 85.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.020291187 -129.020808707 -129.020808707 Force two-norm initial, final = 0.331092 8.2957e-06 Force max component initial, final = 0.301006 2.91166e-06 Final line search alpha, max atom move = 1 2.91166e-06 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71878 | 0.71878 | 0.71878 | 0.0 | 77.72 Neigh | 0.069215 | 0.069215 | 0.069215 | 0.0 | 7.48 Comm | 0.031273 | 0.031273 | 0.031273 | 0.0 | 3.38 Output | 0.00012732 | 0.00012732 | 0.00012732 | 0.0 | 0.01 Modify | 0.00056601 | 0.00056601 | 0.00056601 | 0.0 | 0.06 Other | | 0.1049 | | | 11.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48475 ave 48475 max 48475 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48475 Ave neighs/atom = 417.888 Neighbor list builds = 78 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1099351 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1099351 -129.01115 -129.01115 18.068477 -12.124218 16.662482 49.667166 -129.01115 0 1099400 -129.01126 -129.01126 0.41544194 0.5048946 0.90711738 -0.16568616 -129.01126 0 1099500 -129.01127 -129.01127 -0.81251397 -0.81763752 -1.1307439 -0.48916054 -129.01127 0 1099600 -129.01127 -129.01127 0.026180158 0.082999837 -0.10337334 0.09891398 -129.01127 0 1099700 -129.01127 -129.01127 -0.066045871 -0.047850301 -0.098778473 -0.051508838 -129.01127 0 1099800 -129.01127 -129.01127 0.0029982125 -0.026655339 0.012980315 0.022669662 -129.01127 0 1099900 -129.01127 -129.01127 -0.010383584 -0.016522999 -0.017525011 0.0028972583 -129.01127 0 1100000 -129.01127 -129.01127 0.038758119 0.023848453 0.052914563 0.039511341 -129.01127 0 1100100 -129.01127 -129.01127 0.0008693171 0.0052876487 -0.0010635408 -0.0016161566 -129.01127 0 1100113 -129.01127 -129.01127 0.00037754731 -0.001208342 0.0028518167 -0.0005108327 -129.01127 0 Loop time of 1.34961 on 1 procs for 762 steps with 116 atoms 78.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.011154767 -129.011267016 -129.011267016 Force two-norm initial, final = 0.153454 9.83277e-06 Force max component initial, final = 0.138938 7.97798e-06 Final line search alpha, max atom move = 1 7.97798e-06 Iterations, force evaluations = 762 1524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0947 | 1.0947 | 1.0947 | 0.0 | 81.11 Neigh | 0.044768 | 0.044768 | 0.044768 | 0.0 | 3.32 Comm | 0.055016 | 0.055016 | 0.055016 | 0.0 | 4.08 Output | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.02 Modify | 0.00086665 | 0.00086665 | 0.00086665 | 0.0 | 0.06 Other | | 0.1541 | | | 11.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48491 ave 48491 max 48491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48491 Ave neighs/atom = 418.026 Neighbor list builds = 48 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1100113 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1100113 -129.01312 -129.01312 -3.166478 1.9213744 -2.6587456 -8.7620628 -129.01312 0 1100200 -129.01312 -129.01312 -0.0026246301 0.0056471004 0.035534732 -0.049055722 -129.01312 0 1100300 -129.01312 -129.01312 0.038182486 0.062284178 0.027357995 0.024905286 -129.01312 0 1100400 -129.01312 -129.01312 0.00018173677 -0.01002466 -0.0050812375 0.015651107 -129.01312 0 1100500 -129.01312 -129.01312 0.00021713568 0.00015723899 8.2363309e-05 0.00041180474 -129.01312 0 1100600 -129.01312 -129.01312 2.8941038e-06 5.4332763e-05 -6.6579073e-05 2.0928622e-05 -129.01312 0 1100674 -129.01312 -129.01312 6.007271e-08 -4.7862936e-07 -1.8299702e-07 8.418445e-07 -129.01312 0 Loop time of 0.917306 on 1 procs for 561 steps with 116 atoms 84.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.01311831 -129.013121612 -129.013121612 Force two-norm initial, final = 0.0266676 4.20685e-09 Force max component initial, final = 0.0245122 2.35509e-09 Final line search alpha, max atom move = 1 2.35509e-09 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74812 | 0.74812 | 0.74812 | 0.0 | 81.56 Neigh | 0.0089779 | 0.0089779 | 0.0089779 | 0.0 | 0.98 Comm | 0.043878 | 0.043878 | 0.043878 | 0.0 | 4.78 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.01 Modify | 0.00066924 | 0.00066924 | 0.00066924 | 0.0 | 0.07 Other | | 0.1155 | | | 12.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48470 ave 48470 max 48470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48470 Ave neighs/atom = 417.845 Neighbor list builds = 10 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1100674 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1100674 -129.02616 -129.02616 -25.30788 12.854819 -21.267454 -67.511005 -129.02616 0 1100700 -129.02633 -129.02633 2.1318469 -2.1167487 4.8283218 3.6839676 -129.02633 0 1100800 -129.02636 -129.02636 -0.45116518 -0.38615825 -0.42605967 -0.54127763 -129.02636 0 1100900 -129.02636 -129.02636 -2.6119705 -2.7149501 -1.6654336 -3.4555278 -129.02636 0 1101000 -129.02636 -129.02636 0.31643068 0.40240711 0.035037322 0.51184762 -129.02636 0 1101100 -129.02636 -129.02636 -0.00317872 -0.0027556046 -0.0021561157 -0.0046244397 -129.02636 0 1101200 -129.02636 -129.02636 -0.00059736853 0.0028994289 -0.00011392573 -0.0045776088 -129.02636 0 1101300 -129.02636 -129.02636 -0.00084282731 -0.00054748854 -0.00013608618 -0.0018449072 -129.02636 0 1101400 -129.02636 -129.02636 -0.00062196979 -0.0034624983 0.0025901045 -0.00099351565 -129.02636 0 1101500 -129.02636 -129.02636 5.0961844e-08 -3.5433107e-07 4.0327955e-07 1.0393705e-07 -129.02636 0 1101600 -129.02636 -129.02636 9.4519571e-08 8.8321016e-08 7.0900835e-08 1.2433686e-07 -129.02636 0 1101607 -129.02636 -129.02636 -1.6160762e-09 -1.173767e-09 -6.4188354e-11 -3.6102732e-09 -129.02636 0 Loop time of 2.13263 on 1 procs for 933 steps with 116 atoms 64.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.026156553 -129.026357444 -129.026357444 Force two-norm initial, final = 0.205126 3.4365e-11 Force max component initial, final = 0.188863 1.00999e-11 Final line search alpha, max atom move = 1 1.00999e-11 Iterations, force evaluations = 933 1866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7803 | 1.7803 | 1.7803 | 0.0 | 83.48 Neigh | 0.10886 | 0.10886 | 0.10886 | 0.0 | 5.10 Comm | 0.053914 | 0.053914 | 0.053914 | 0.0 | 2.53 Output | 0.0002687 | 0.0002687 | 0.0002687 | 0.0 | 0.01 Modify | 0.0011513 | 0.0011513 | 0.0011513 | 0.0 | 0.05 Other | | 0.1882 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48518 ave 48518 max 48518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48518 Ave neighs/atom = 418.259 Neighbor list builds = 78 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1101607 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1101607 -129.04997 -129.04997 -41.330963 29.708404 -37.325735 -116.37556 -129.04997 0 1101700 -129.05062 -129.05062 0.51360503 -0.036516284 1.0614596 0.51587178 -129.05062 0 1101800 -129.05062 -129.05062 -0.020992269 0.086149325 -0.22936575 0.080239618 -129.05062 0 1101900 -129.05062 -129.05062 0.066484387 0.11441327 0.01435804 0.070681849 -129.05062 0 1102000 -129.05062 -129.05062 0.00049777349 -0.010940181 0.0094442651 0.0029892364 -129.05062 0 1102100 -129.05062 -129.05062 0.00013619122 0.00016681819 9.4097351e-05 0.00014765812 -129.05062 0 1102200 -129.05062 -129.05062 1.3864402e-06 2.6281111e-06 1.431471e-07 1.3880624e-06 -129.05062 0 1102251 -129.05062 -129.05062 -2.1317117e-07 2.1383933e-07 -4.695226e-07 -3.8383023e-07 -129.05062 0 Loop time of 1.69962 on 1 procs for 644 steps with 116 atoms 62.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.049967339 -129.050624619 -129.050624619 Force two-norm initial, final = 0.359056 3.22784e-09 Force max component initial, final = 0.325536 1.31324e-09 Final line search alpha, max atom move = 1 1.31324e-09 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3193 | 1.3193 | 1.3193 | 0.0 | 77.63 Neigh | 0.14718 | 0.14718 | 0.14718 | 0.0 | 8.66 Comm | 0.08207 | 0.08207 | 0.08207 | 0.0 | 4.83 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.01 Modify | 0.00087929 | 0.00087929 | 0.00087929 | 0.0 | 0.05 Other | | 0.15 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48574 ave 48574 max 48574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48574 Ave neighs/atom = 418.741 Neighbor list builds = 84 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1102251 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1102251 -129.08371 -129.08371 -61.46897 38.298818 -55.471357 -167.23437 -129.08371 0 1102300 -129.08496 -129.08496 -1.8670264 -1.7038853 0.13686372 -4.0340576 -129.08496 0 1102400 -129.08502 -129.08502 0.024215566 0.30917147 -0.45079453 0.21426975 -129.08502 0 1102500 -129.08502 -129.08502 -0.00044455895 0.029762984 0.036879936 -0.067976597 -129.08502 0 1102600 -129.08502 -129.08502 0.066019546 0.040066175 0.12054847 0.037443994 -129.08502 0 1102700 -129.08502 -129.08502 0.0018679979 0.0019642124 0.0028530572 0.00078672417 -129.08502 0 1102793 -129.08502 -129.08502 -3.4091053e-05 -4.055172e-05 -6.6036254e-05 4.3148163e-06 -129.08502 0 Loop time of 1.29151 on 1 procs for 542 steps with 116 atoms 66.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.083705049 -129.085023793 -129.085023793 Force two-norm initial, final = 0.514321 2.45901e-07 Force max component initial, final = 0.46774 1.84668e-07 Final line search alpha, max atom move = 1 1.84668e-07 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0178 | 1.0178 | 1.0178 | 0.0 | 78.81 Neigh | 0.087178 | 0.087178 | 0.087178 | 0.0 | 6.75 Comm | 0.047358 | 0.047358 | 0.047358 | 0.0 | 3.67 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.01 Modify | 0.00068045 | 0.00068045 | 0.00068045 | 0.0 | 0.05 Other | | 0.1384 | | | 10.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48566 ave 48566 max 48566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48566 Ave neighs/atom = 418.672 Neighbor list builds = 94 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1102793 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1102793 -129.12575 -129.12575 -73.834221 52.625392 -71.5834 -202.54465 -129.12575 0 1102800 -129.12706 -129.12706 -9.9474491 -30.742705 -33.028156 33.928514 -129.12706 0 1102900 -129.12773 -129.12773 1.5991442 2.7976252 0.75874074 1.2410667 -129.12773 0 1103000 -129.12775 -129.12775 0.1694474 -1.0377348 1.0966269 0.44945006 -129.12775 0 1103100 -129.12775 -129.12775 -0.20761644 -0.48039621 -0.049037846 -0.09341527 -129.12775 0 1103200 -129.12775 -129.12775 -0.00081910558 0.001605643 -0.00086243931 -0.0032005204 -129.12775 0 1103300 -129.12775 -129.12775 -0.00013421061 -0.0023100444 -9.2948759e-06 0.0019167074 -129.12775 0 1103400 -129.12775 -129.12775 -4.430475e-05 -0.00049830908 0.00058374683 -0.000218352 -129.12775 0 1103491 -129.12775 -129.12775 0.0004265429 -0.00026735431 0.00017697355 0.0013700095 -129.12775 0 Loop time of 1.697 on 1 procs for 698 steps with 116 atoms 67.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.125745611 -129.127745676 -129.127745676 Force two-norm initial, final = 0.630805 3.96771e-06 Force max component initial, final = 0.566392 3.83122e-06 Final line search alpha, max atom move = 1 3.83122e-06 Iterations, force evaluations = 698 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1863 | 1.1863 | 1.1863 | 0.0 | 69.90 Neigh | 0.24597 | 0.24597 | 0.24597 | 0.0 | 14.49 Comm | 0.080434 | 0.080434 | 0.080434 | 0.0 | 4.74 Output | 0.00019979 | 0.00019979 | 0.00019979 | 0.0 | 0.01 Modify | 0.00086141 | 0.00086141 | 0.00086141 | 0.0 | 0.05 Other | | 0.1833 | | | 10.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48558 ave 48558 max 48558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48558 Ave neighs/atom = 418.603 Neighbor list builds = 116 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1103491 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1103491 -129.17294 -129.17294 -83.146822 64.746667 -87.570605 -226.61653 -129.17294 0 1103500 -129.17458 -129.17458 -9.7497865 -7.790608 -6.868839 -14.589913 -129.17458 0 1103600 -129.17541 -129.17541 -0.70294702 0.74886234 0.0012691136 -2.8589725 -129.17541 0 1103700 -129.17543 -129.17543 -0.11809651 -0.13385626 -0.32496752 0.10453424 -129.17543 0 1103800 -129.17543 -129.17543 -0.12399048 -0.061350564 -0.037909937 -0.27271095 -129.17543 0 1103900 -129.17543 -129.17543 -0.010784693 -0.0058855434 -0.016181258 -0.010287277 -129.17543 0 1104000 -129.17543 -129.17543 -0.0040505346 0.012035262 -0.004031419 -0.020155447 -129.17543 0 1104100 -129.17543 -129.17543 -0.00070477526 -0.0012101161 -0.00024736544 -0.00065684421 -129.17543 0 1104200 -129.17543 -129.17543 0.00012696036 -0.00034715515 -0.00048177648 0.0012098127 -129.17543 0 1104250 -129.17543 -129.17543 -3.6529502e-08 -4.5623952e-05 4.8967624e-05 -3.4532613e-06 -129.17543 0 Loop time of 1.39556 on 1 procs for 759 steps with 116 atoms 92.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.172937009 -129.175433147 -129.175433147 Force two-norm initial, final = 0.716283 1.93283e-07 Force max component initial, final = 0.633561 1.36878e-07 Final line search alpha, max atom move = 1 1.36878e-07 Iterations, force evaluations = 759 1518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0645 | 1.0645 | 1.0645 | 0.0 | 76.28 Neigh | 0.12318 | 0.12318 | 0.12318 | 0.0 | 8.83 Comm | 0.050736 | 0.050736 | 0.050736 | 0.0 | 3.64 Output | 0.00020909 | 0.00020909 | 0.00020909 | 0.0 | 0.01 Modify | 0.0010149 | 0.0010149 | 0.0010149 | 0.0 | 0.07 Other | | 0.1559 | | | 11.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48566 ave 48566 max 48566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48566 Ave neighs/atom = 418.672 Neighbor list builds = 117 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1104250 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1104250 -129.21995 -129.21995 -80.708059 80.212644 -101.13792 -221.1989 -129.21995 0 1104300 -129.22228 -129.22228 -19.434169 4.5573485 -38.075809 -24.784045 -129.22228 0 1104400 -129.22237 -129.22237 -0.61861298 -2.3016367 0.54731144 -0.10151367 -129.22237 0 1104500 -129.22237 -129.22237 0.04047264 -0.025449825 0.040515699 0.10635205 -129.22237 0 1104600 -129.22237 -129.22237 0.061919902 0.081522701 0.10273787 0.0014991313 -129.22237 0 1104700 -129.22237 -129.22237 -0.073228236 -0.20796779 0.017785697 -0.029502612 -129.22237 0 1104800 -129.22237 -129.22237 -0.00017809281 -0.00046585506 -9.6342094e-06 -5.8789157e-05 -129.22237 0 1104900 -129.22237 -129.22237 -6.2285076e-05 -9.586984e-07 -0.00011387413 -7.2022397e-05 -129.22237 0 1105000 -129.22237 -129.22237 2.157523e-09 1.4908048e-08 -6.3337367e-09 -2.1017422e-09 -129.22237 0 1105100 -129.22237 -129.22237 -1.3949595e-10 3.7401594e-09 1.424068e-10 -4.3010541e-09 -129.22237 0 1105121 -129.22237 -129.22237 9.132291e-09 7.415284e-09 1.2010192e-08 7.9713968e-09 -129.22237 0 Loop time of 1.75674 on 1 procs for 871 steps with 116 atoms 78.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.21995115 -129.222373982 -129.222373982 Force two-norm initial, final = 0.728518 5.27755e-11 Force max component initial, final = 0.618259 3.35651e-11 Final line search alpha, max atom move = 1 3.35651e-11 Iterations, force evaluations = 871 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4286 | 1.4286 | 1.4286 | 0.0 | 81.32 Neigh | 0.093317 | 0.093317 | 0.093317 | 0.0 | 5.31 Comm | 0.053962 | 0.053962 | 0.053962 | 0.0 | 3.07 Output | 0.0003221 | 0.0003221 | 0.0003221 | 0.0 | 0.02 Modify | 0.0011904 | 0.0011904 | 0.0011904 | 0.0 | 0.07 Other | | 0.1793 | | | 10.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48606 ave 48606 max 48606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48606 Ave neighs/atom = 419.017 Neighbor list builds = 84 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1105121 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1105121 -129.25809 -129.25809 -63.147888 94.859697 -110.68772 -173.61564 -129.25809 0 1105200 -129.25955 -129.25955 -2.5638332 5.9284861 -19.793673 6.1736874 -129.25955 0 1105300 -129.25965 -129.25965 -0.4196841 -0.70389509 0.4073156 -0.96247281 -129.25965 0 1105400 -129.25965 -129.25965 -0.54242248 -0.78133961 -0.32422414 -0.52170369 -129.25965 0 1105500 -129.25965 -129.25965 0.0023765044 -0.021487564 0.004885534 0.023731543 -129.25965 0 1105600 -129.25965 -129.25965 -0.024828853 -0.028393182 -0.011167702 -0.034925676 -129.25965 0 1105700 -129.25965 -129.25965 0.005354034 -0.0047385706 0.0075661621 0.013234511 -129.25965 0 1105800 -129.25965 -129.25965 0.00035603375 -0.0018912018 7.2949091e-05 0.002886354 -129.25965 0 1105900 -129.25965 -129.25965 -9.2573269e-06 -0.00032015074 0.00010998564 0.00018239312 -129.25965 0 1106000 -129.25965 -129.25965 -1.9716053e-08 -1.7985829e-08 -2.2321023e-08 -1.8841307e-08 -129.25965 0 1106070 -129.25965 -129.25965 7.9648783e-10 1.4004796e-09 -8.3310336e-10 1.8220872e-09 -129.25965 0 Loop time of 1.63601 on 1 procs for 949 steps with 116 atoms 85.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.258087663 -129.259654921 -129.259654921 Force two-norm initial, final = 0.642739 1.79772e-11 Force max component initial, final = 0.485145 5.09186e-12 Final line search alpha, max atom move = 1 5.09186e-12 Iterations, force evaluations = 949 1898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.252 | 1.252 | 1.252 | 0.0 | 76.53 Neigh | 0.15171 | 0.15171 | 0.15171 | 0.0 | 9.27 Comm | 0.066744 | 0.066744 | 0.066744 | 0.0 | 4.08 Output | 0.00027013 | 0.00027013 | 0.00027013 | 0.0 | 0.02 Modify | 0.0010173 | 0.0010173 | 0.0010173 | 0.0 | 0.06 Other | | 0.1643 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48614 ave 48614 max 48614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48614 Ave neighs/atom = 419.086 Neighbor list builds = 136 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1106070 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1106070 -129.27559 -129.27559 -27.391434 108.72875 -112.68854 -78.214509 -129.27559 0 1106100 -129.27593 -129.27593 -1.6560123 -5.5188309 0.43613492 0.11465915 -129.27593 0 1106200 -129.27596 -129.27596 -0.052845648 -1.038595 0.69127519 0.18878289 -129.27596 0 1106300 -129.27597 -129.27597 -0.14779751 -0.24985944 0.0093526968 -0.20288578 -129.27597 0 1106400 -129.27597 -129.27597 -0.12841592 -0.040211935 -0.2354159 -0.10961992 -129.27597 0 1106500 -129.27597 -129.27597 -0.0021410265 0.0068552226 -0.0018513422 -0.01142696 -129.27597 0 1106600 -129.27597 -129.27597 -0.0061344698 -0.003202617 -0.0099472797 -0.0052535128 -129.27597 0 1106700 -129.27597 -129.27597 -2.3536213e-06 5.3661512e-05 1.1445242e-05 -7.2167617e-05 -129.27597 0 1106781 -129.27597 -129.27597 2.9468751e-06 1.7935353e-05 -1.1453932e-05 2.3592048e-06 -129.27597 0 Loop time of 1.43973 on 1 procs for 711 steps with 116 atoms 71.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.275588567 -129.275965203 -129.275965203 Force two-norm initial, final = 0.491508 1.3446e-07 Force max component initial, final = 0.314835 5.00923e-08 Final line search alpha, max atom move = 1 5.00923e-08 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1857 | 1.1857 | 1.1857 | 0.0 | 82.36 Neigh | 0.063576 | 0.063576 | 0.063576 | 0.0 | 4.42 Comm | 0.039203 | 0.039203 | 0.039203 | 0.0 | 2.72 Output | 0.00019264 | 0.00019264 | 0.00019264 | 0.0 | 0.01 Modify | 0.00079536 | 0.00079536 | 0.00079536 | 0.0 | 0.06 Other | | 0.1503 | | | 10.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48603 ave 48603 max 48603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48603 Ave neighs/atom = 418.991 Neighbor list builds = 72 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1106781 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1106781 -129.26065 -129.26065 27.834067 116.92946 -104.65859 71.231328 -129.26065 0 1106800 -129.26092 -129.26092 -3.900273 -8.832629 2.2303253 -5.0985154 -129.26092 0 1106900 -129.26096 -129.26096 0.07661247 0.035964883 0.36391889 -0.17004637 -129.26096 0 1107000 -129.26096 -129.26096 0.0022676411 0.0039856708 -0.0035195183 0.0063367706 -129.26096 0 1107100 -129.26096 -129.26096 0.018506244 0.020257345 0.017460032 0.017801355 -129.26096 0 1107200 -129.26096 -129.26096 -4.6041195e-06 -4.4284382e-06 -4.7394077e-06 -4.6445126e-06 -129.26096 0 1107300 -129.26096 -129.26096 -9.8214366e-08 -1.3985667e-07 -2.2268856e-09 -1.5255954e-07 -129.26096 0 1107388 -129.26096 -129.26096 2.6023434e-10 -7.0562692e-11 1.0324626e-09 -1.8119689e-10 -129.26096 0 Loop time of 1.24833 on 1 procs for 607 steps with 116 atoms 85.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.260654907 -129.260960107 -129.260960107 Force two-norm initial, final = 0.483538 4.84109e-12 Force max component initial, final = 0.326659 2.8852e-12 Final line search alpha, max atom move = 1 2.8852e-12 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97452 | 0.97452 | 0.97452 | 0.0 | 78.07 Neigh | 0.07112 | 0.07112 | 0.07112 | 0.0 | 5.70 Comm | 0.052817 | 0.052817 | 0.052817 | 0.0 | 4.23 Output | 0.00015068 | 0.00015068 | 0.00015068 | 0.0 | 0.01 Modify | 0.00080061 | 0.00080061 | 0.00080061 | 0.0 | 0.06 Other | | 0.1489 | | | 11.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48603 ave 48603 max 48603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48603 Ave neighs/atom = 418.991 Neighbor list builds = 50 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1107388 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1107388 -129.20774 -129.20774 93.52565 113.22036 -87.474445 254.83103 -129.20774 0 1107400 -129.21011 -129.21011 -24.753699 -3.495479 -31.723579 -39.042039 -129.21011 0 1107500 -129.21068 -129.21068 16.599151 -0.41133628 9.6963626 40.512427 -129.21068 0 1107600 -129.2107 -129.2107 0.10656731 0.009119152 0.49352511 -0.18294233 -129.2107 0 1107700 -129.2107 -129.2107 -0.22465966 -0.47435499 -0.18577174 -0.013852243 -129.2107 0 1107800 -129.2107 -129.2107 -0.18617049 0.31066906 -0.56747626 -0.30170425 -129.2107 0 1107900 -129.2107 -129.2107 0.065051691 0.089827888 0.082604334 0.022722849 -129.2107 0 1108000 -129.2107 -129.2107 0.00022860036 -0.0010172949 0.0060378246 -0.0043347286 -129.2107 0 1108086 -129.2107 -129.2107 -0.0028899792 -0.0071553391 -0.0016886141 0.00017401563 -129.2107 0 Loop time of 1.36975 on 1 procs for 698 steps with 116 atoms 90.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.207744374 -129.210703168 -129.210703168 Force two-norm initial, final = 0.832131 2.06725e-05 Force max component initial, final = 0.711959 1.99937e-05 Final line search alpha, max atom move = 1 1.99937e-05 Iterations, force evaluations = 698 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0639 | 1.0639 | 1.0639 | 0.0 | 77.67 Neigh | 0.092064 | 0.092064 | 0.092064 | 0.0 | 6.72 Comm | 0.075706 | 0.075706 | 0.075706 | 0.0 | 5.53 Output | 0.00020719 | 0.00020719 | 0.00020719 | 0.0 | 0.02 Modify | 0.00093651 | 0.00093651 | 0.00093651 | 0.0 | 0.07 Other | | 0.137 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48571 ave 48571 max 48571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48571 Ave neighs/atom = 418.716 Neighbor list builds = 70 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1108086 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1108086 -129.1228 -129.1228 154.72574 97.950027 -64.036677 430.26387 -129.1228 0 1108100 -129.12909 -129.12909 -0.69343283 24.194384 -17.70038 -8.5743025 -129.12909 0 1108200 -129.13055 -129.13055 -0.4767667 -6.4071131 3.2194937 1.7573193 -129.13055 0 1108300 -129.13061 -129.13061 -0.16011475 -0.097154223 -0.31148991 -0.071700104 -129.13061 0 1108400 -129.13061 -129.13061 -0.028037263 -0.0022562535 0.0063533788 -0.088208914 -129.13061 0 1108500 -129.13061 -129.13061 0.067227052 0.029051303 0.023288326 0.14934153 -129.13061 0 1108600 -129.13061 -129.13061 -0.0034324798 0.031607736 0.0086638441 -0.05056902 -129.13061 0 1108700 -129.13061 -129.13061 -8.5199373e-05 -0.00078738121 -0.0012636395 0.0017954226 -129.13061 0 1108800 -129.13061 -129.13061 5.692049e-07 4.4885921e-06 -7.3025717e-07 -2.0507203e-06 -129.13061 0 1108858 -129.13061 -129.13061 -1.6891364e-09 4.1688365e-08 -1.6857135e-08 -2.9898639e-08 -129.13061 0 Loop time of 1.5517 on 1 procs for 772 steps with 116 atoms 91.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -129.122801765 -129.130614195 -129.130614195 Force two-norm initial, final = 1.27477 2.52442e-10 Force max component initial, final = 1.20239 1.16548e-10 Final line search alpha, max atom move = 0.5 5.8274e-11 Iterations, force evaluations = 772 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1873 | 1.1873 | 1.1873 | 0.0 | 76.51 Neigh | 0.14112 | 0.14112 | 0.14112 | 0.0 | 9.09 Comm | 0.056988 | 0.056988 | 0.056988 | 0.0 | 3.67 Output | 0.00027633 | 0.00027633 | 0.00027633 | 0.0 | 0.02 Modify | 0.0011251 | 0.0011251 | 0.0011251 | 0.0 | 0.07 Other | | 0.1649 | | | 10.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48555 ave 48555 max 48555 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48555 Ave neighs/atom = 418.578 Neighbor list builds = 126 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1108858 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1108858 -129.01987 -129.01987 196.95078 72.090166 -41.592636 560.35482 -129.01987 0 1108900 -129.03159 -129.03159 2.1647767 2.1870871 3.0957158 1.2115271 -129.03159 0 1109000 -129.03214 -129.03214 -9.3370056 -7.2666278 -26.91267 6.1682815 -129.03214 0 1109100 -129.03222 -129.03222 0.056286663 0.20796928 -0.53781603 0.49870675 -129.03222 0 1109200 -129.03222 -129.03222 -0.0099964834 0.15537737 -0.31350123 0.12813441 -129.03222 0 1109300 -129.03222 -129.03222 -0.083130983 -0.1899125 0.0005760397 -0.060056486 -129.03222 0 1109400 -129.03222 -129.03222 -0.10226275 -0.039446524 -0.10963468 -0.15770703 -129.03222 0 1109500 -129.03222 -129.03222 -0.010402314 -0.001751987 -0.02437781 -0.0050771448 -129.03222 0 1109600 -129.03222 -129.03222 0.0023550556 -0.002450107 0.007687163 0.0018281107 -129.03222 0 1109700 -129.03222 -129.03222 0.0019642524 -0.00099297508 0.005504929 0.0013808034 -129.03222 0 1109800 -129.03222 -129.03222 0.0066294648 0.015915041 -0.006205974 0.010179327 -129.03222 0 1109900 -129.03222 -129.03222 0.0067123877 0.0099642537 0.0027313198 0.0074415897 -129.03222 0 1109970 -129.03222 -129.03222 -0.0002161075 0.0010536477 -0.0027901363 0.0010881661 -129.03222 0 Loop time of 2.40643 on 1 procs for 1112 steps with 116 atoms 82.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.019870465 -129.0322217 -129.0322217 Force two-norm initial, final = 1.62064 9.13701e-06 Force max component initial, final = 1.56658 7.80481e-06 Final line search alpha, max atom move = 1 7.80481e-06 Iterations, force evaluations = 1112 2224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7477 | 1.7477 | 1.7477 | 0.0 | 72.62 Neigh | 0.26277 | 0.26277 | 0.26277 | 0.0 | 10.92 Comm | 0.14077 | 0.14077 | 0.14077 | 0.0 | 5.85 Output | 0.00030971 | 0.00030971 | 0.00030971 | 0.0 | 0.01 Modify | 0.0015941 | 0.0015941 | 0.0015941 | 0.0 | 0.07 Other | | 0.2533 | | | 10.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48515 ave 48515 max 48515 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48515 Ave neighs/atom = 418.233 Neighbor list builds = 192 Dangerous builds = 136 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1109970 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1109970 -128.91289 -128.91289 212.58247 43.210945 -24.182178 618.71863 -128.91289 0 1110000 -128.92626 -128.92626 -6.2773744 -7.3920783 -4.5158677 -6.9241772 -128.92626 0 1110100 -128.92743 -128.92743 1.045534 0.70729518 0.79751675 1.6317901 -128.92743 0 1110200 -128.92745 -128.92745 -0.15601004 -0.50111375 0.34225691 -0.30917328 -128.92745 0 1110300 -128.92746 -128.92746 -0.022369421 0.049627223 -0.016452094 -0.10028339 -128.92746 0 1110400 -128.92746 -128.92746 -0.037039685 -0.017237892 -0.032366212 -0.061514951 -128.92746 0 1110500 -128.92746 -128.92746 -0.0062752474 -0.017096597 0.00037278967 -0.0021019346 -128.92746 0 1110600 -128.92746 -128.92746 0.0090630439 0.01588846 0.0039431587 0.007357513 -128.92746 0 1110605 -128.92746 -128.92746 -0.0026517781 -0.0026821151 -0.0016873926 -0.0035858266 -128.92746 0 Loop time of 2.02019 on 1 procs for 635 steps with 116 atoms 55.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.912886388 -128.927455838 -128.927455838 Force two-norm initial, final = 1.77644 1.36408e-05 Force max component initial, final = 1.73067 1.00293e-05 Final line search alpha, max atom move = 1 1.00293e-05 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3569 | 1.3569 | 1.3569 | 0.0 | 67.17 Neigh | 0.37017 | 0.37017 | 0.37017 | 0.0 | 18.32 Comm | 0.11065 | 0.11065 | 0.11065 | 0.0 | 5.48 Output | 0.00017858 | 0.00017858 | 0.00017858 | 0.0 | 0.01 Modify | 0.00088096 | 0.00088096 | 0.00088096 | 0.0 | 0.04 Other | | 0.1814 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48491 ave 48491 max 48491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48491 Ave neighs/atom = 418.026 Neighbor list builds = 160 Dangerous builds = 98 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1110605 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1110605 -128.81066 -128.81066 209.77102 16.240352 -11.901304 624.974 -128.81066 0 1110700 -128.82497 -128.82497 -23.370664 -31.339478 -32.581778 -6.1907351 -128.82497 0 1110800 -128.82515 -128.82515 10.254857 18.466961 -1.7998733 14.097485 -128.82515 0 1110900 -128.82517 -128.82517 0.059097479 0.40914363 -0.73231514 0.50046394 -128.82517 0 1111000 -128.82517 -128.82517 -0.006959398 -0.0083819215 0.00043574189 -0.012932014 -128.82517 0 1111100 -128.82517 -128.82517 -0.0012027568 -0.0045894372 0.00046809276 0.00051307415 -128.82517 0 1111200 -128.82517 -128.82517 -0.014753174 -0.018946628 -0.011101406 -0.014211486 -128.82517 0 1111300 -128.82517 -128.82517 -0.0058141618 0.0055728742 -0.012683987 -0.010331372 -128.82517 0 1111400 -128.82517 -128.82517 8.4979839e-07 3.9486368e-06 -9.5120942e-07 -4.4803218e-07 -128.82517 0 1111500 -128.82517 -128.82517 -3.787995e-08 -3.9950916e-08 -3.5754335e-08 -3.7934599e-08 -128.82517 0 1111600 -128.82517 -128.82517 6.3980536e-10 7.0024143e-10 1.3534999e-09 -1.3432531e-10 -128.82517 0 1111604 -128.82517 -128.82517 1.0458909e-09 1.1434604e-10 2.880018e-09 1.4330873e-10 -128.82517 0 Loop time of 1.69112 on 1 procs for 999 steps with 116 atoms 90.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.810661225 -128.825165927 -128.825165927 Force two-norm initial, final = 1.78956 8.71721e-12 Force max component initial, final = 1.74921 8.06531e-12 Final line search alpha, max atom move = 1 8.06531e-12 Iterations, force evaluations = 999 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2745 | 1.2745 | 1.2745 | 0.0 | 75.36 Neigh | 0.20592 | 0.20592 | 0.20592 | 0.0 | 12.18 Comm | 0.061099 | 0.061099 | 0.061099 | 0.0 | 3.61 Output | 0.00028777 | 0.00028777 | 0.00028777 | 0.0 | 0.02 Modify | 0.0011611 | 0.0011611 | 0.0011611 | 0.0 | 0.07 Other | | 0.1482 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48467 ave 48467 max 48467 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48467 Ave neighs/atom = 417.819 Neighbor list builds = 184 Dangerous builds = 121 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1111604 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1111604 -128.71782 -128.71782 195.72031 -1.1150185 -4.2692036 592.54515 -128.71782 0 1111700 -128.73059 -128.73059 1.9396523 -4.433562 0.41210364 9.8404153 -128.73059 0 1111800 -128.73069 -128.73069 -0.69927897 -0.95624949 -1.0228466 -0.11874082 -128.73069 0 1111900 -128.73069 -128.73069 0.10949842 0.28674877 0.018019075 0.023727414 -128.73069 0 1112000 -128.73069 -128.73069 0.32345028 0.47029312 0.72983969 -0.22978197 -128.73069 0 1112100 -128.73069 -128.73069 -0.069459361 -0.063800311 -0.087961631 -0.05661614 -128.73069 0 1112200 -128.73069 -128.73069 0.0051853364 -0.022428511 -0.0057062032 0.043690724 -128.73069 0 1112300 -128.73069 -128.73069 0.029548445 0.089396136 0.020213779 -0.020964579 -128.73069 0 1112400 -128.73069 -128.73069 -2.690311e-05 -0.00018749984 0.00020506792 -9.8277413e-05 -128.73069 0 1112500 -128.73069 -128.73069 -2.2002875e-07 -3.0719408e-06 2.0221326e-06 3.8972194e-07 -128.73069 0 1112600 -128.73069 -128.73069 -4.402165e-08 2.0358647e-07 5.2434395e-07 -8.5999537e-07 -128.73069 0 1112628 -128.73069 -128.73069 3.6359883e-08 2.4862839e-08 3.5157966e-08 4.9058843e-08 -128.73069 0 Loop time of 2.05491 on 1 procs for 1024 steps with 116 atoms 74.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.717822348 -128.73069435 -128.73069435 Force two-norm initial, final = 1.69579 2.10266e-10 Force max component initial, final = 1.65947 1.37388e-10 Final line search alpha, max atom move = 1 1.37388e-10 Iterations, force evaluations = 1024 2048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6307 | 1.6307 | 1.6307 | 0.0 | 79.35 Neigh | 0.11288 | 0.11288 | 0.11288 | 0.0 | 5.49 Comm | 0.088665 | 0.088665 | 0.088665 | 0.0 | 4.31 Output | 0.00024343 | 0.00024343 | 0.00024343 | 0.0 | 0.01 Modify | 0.0012672 | 0.0012672 | 0.0012672 | 0.0 | 0.06 Other | | 0.2212 | | | 10.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48451 ave 48451 max 48451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48451 Ave neighs/atom = 417.681 Neighbor list builds = 122 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1112628 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1112628 -128.63588 -128.63588 175.14674 -13.498349 -1.1693224 540.10788 -128.63588 0 1112700 -128.64631 -128.64631 -12.563981 10.119176 -2.7306073 -45.080512 -128.64631 0 1112800 -128.64652 -128.64652 -0.78392236 1.7499678 1.3613824 -5.4631173 -128.64652 0 1112900 -128.64652 -128.64652 0.37860471 0.52641897 0.19455876 0.41483641 -128.64652 0 1113000 -128.64652 -128.64652 -0.86402397 0.56005501 -3.3349242 0.18279731 -128.64652 0 1113100 -128.64653 -128.64653 0.17610235 0.30374984 0.20490406 0.019653144 -128.64653 0 1113200 -128.64653 -128.64653 -0.011629193 -0.0220118 -0.0041413441 -0.0087344353 -128.64653 0 1113214 -128.64653 -128.64653 -0.027716651 -0.038461906 -0.03204686 -0.012641188 -128.64653 0 Loop time of 1.24636 on 1 procs for 586 steps with 116 atoms 78.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.635882218 -128.646525209 -128.646525209 Force two-norm initial, final = 1.54592 0.000144867 Force max component initial, final = 1.51352 0.00010785 Final line search alpha, max atom move = 1 0.00010785 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9216 | 0.9216 | 0.9216 | 0.0 | 73.94 Neigh | 0.18913 | 0.18913 | 0.18913 | 0.0 | 15.17 Comm | 0.040305 | 0.040305 | 0.040305 | 0.0 | 3.23 Output | 0.00015044 | 0.00015044 | 0.00015044 | 0.0 | 0.01 Modify | 0.00070977 | 0.00070977 | 0.00070977 | 0.0 | 0.06 Other | | 0.09447 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48359 ave 48359 max 48359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48359 Ave neighs/atom = 416.888 Neighbor list builds = 132 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1113214 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1113214 -128.65926 -128.65926 -25.118062 -7.3644426 7.3163218 -75.306066 -128.65926 0 1113300 -128.6595 -128.6595 -0.14460185 -0.085651549 -0.20476423 -0.14338979 -128.6595 0 1113400 -128.6595 -128.6595 -0.064627306 0.008844387 -0.1661309 -0.036595403 -128.6595 0 1113500 -128.6595 -128.6595 0.020152781 0.053913309 0.18211901 -0.17557398 -128.6595 0 1113600 -128.6595 -128.6595 0.03520309 0.29325893 -0.023736236 -0.16391342 -128.6595 0 1113700 -128.6595 -128.6595 0.0036413324 0.0034149851 0.0059874768 0.0015215353 -128.6595 0 1113713 -128.6595 -128.6595 -0.0012409653 0.0032066407 -0.0033056141 -0.0036239225 -128.6595 0 Loop time of 1.05409 on 1 procs for 499 steps with 116 atoms 67.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.659260911 -128.659502056 -128.659502056 Force two-norm initial, final = 0.2174 1.81512e-05 Force max component initial, final = 0.211146 1.01609e-05 Final line search alpha, max atom move = 1 1.01609e-05 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80861 | 0.80861 | 0.80861 | 0.0 | 76.71 Neigh | 0.12373 | 0.12373 | 0.12373 | 0.0 | 11.74 Comm | 0.036713 | 0.036713 | 0.036713 | 0.0 | 3.48 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.01 Modify | 0.0005579 | 0.0005579 | 0.0005579 | 0.0 | 0.05 Other | | 0.08434 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48375 ave 48375 max 48375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48375 Ave neighs/atom = 417.026 Neighbor list builds = 52 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1113713 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1113713 -128.57842 -128.57842 152.96421 -18.20769 2.316901 474.78342 -128.57842 0 1113800 -128.58651 -128.58651 0.99508025 -1.1029793 10.469734 -6.3815138 -128.58651 0 1113900 -128.58663 -128.58663 2.3901708 2.3927656 3.0214842 1.7562625 -128.58663 0 1114000 -128.58664 -128.58664 -0.28042602 -0.16368229 -0.36899542 -0.30860036 -128.58664 0 1114100 -128.58664 -128.58664 0.018645143 -0.021785942 0.0087382759 0.068983096 -128.58664 0 1114200 -128.58664 -128.58664 0.04557395 0.16806812 -0.051365006 0.020018737 -128.58664 0 1114300 -128.58664 -128.58664 0.021001409 0.060177758 -0.014251952 0.01707842 -128.58664 0 1114400 -128.58664 -128.58664 0.03188222 0.00025954162 0.066189828 0.029197291 -128.58664 0 1114500 -128.58664 -128.58664 -0.030154745 0.0033167128 -0.012234437 -0.08154651 -128.58664 0 1114600 -128.58664 -128.58664 -0.0052170232 -0.019480555 -0.00067099296 0.0045004784 -128.58664 0 1114700 -128.58664 -128.58664 -0.0026407391 -0.0081971667 0.0037530765 -0.0034781272 -128.58664 0 1114800 -128.58664 -128.58664 1.056898e-05 1.0163459e-05 1.1188537e-05 1.0354943e-05 -128.58664 0 1114900 -128.58664 -128.58664 2.1747299e-08 7.1776502e-08 3.4374743e-08 -4.0909347e-08 -128.58664 0 1114949 -128.58664 -128.58664 -4.5141445e-09 -1.2512108e-08 -5.1444069e-09 4.1140808e-09 -128.58664 0 Loop time of 2.42423 on 1 procs for 1236 steps with 116 atoms 82.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.578418337 -128.586639536 -128.586639536 Force two-norm initial, final = 1.35933 5.19674e-11 Force max component initial, final = 1.33109 3.50987e-11 Final line search alpha, max atom move = 1 3.50987e-11 Iterations, force evaluations = 1236 2472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.857 | 1.857 | 1.857 | 0.0 | 76.60 Neigh | 0.21621 | 0.21621 | 0.21621 | 0.0 | 8.92 Comm | 0.09376 | 0.09376 | 0.09376 | 0.0 | 3.87 Output | 0.00033832 | 0.00033832 | 0.00033832 | 0.0 | 0.01 Modify | 0.0016155 | 0.0016155 | 0.0016155 | 0.0 | 0.07 Other | | 0.2553 | | | 10.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48343 ave 48343 max 48343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48343 Ave neighs/atom = 416.75 Neighbor list builds = 152 Dangerous builds = 103 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1114949 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1114949 -128.51887 -128.51887 127.82464 -24.040343 2.6178128 404.89645 -128.51887 0 1115000 -128.52464 -128.52464 -25.380594 -6.160324 -10.725679 -59.255779 -128.52464 0 1115100 -128.52489 -128.52489 -2.5110948 -5.9122285 3.7869964 -5.4080522 -128.52489 0 1115200 -128.52491 -128.52491 -0.81029156 -2.069693 -2.4151026 2.0539209 -128.52491 0 1115300 -128.52492 -128.52492 0.047442056 -0.014176351 -0.075797475 0.23229999 -128.52492 0 1115400 -128.52492 -128.52492 0.10718997 0.15708803 0.01287243 0.15160944 -128.52492 0 1115500 -128.52492 -128.52492 -0.0534217 -0.073789932 0.038317415 -0.12479258 -128.52492 0 1115600 -128.52492 -128.52492 -0.043474629 -0.3037557 0.10283338 0.070498434 -128.52492 0 1115700 -128.52492 -128.52492 0.036137009 0.050743579 0.037960333 0.019707115 -128.52492 0 1115800 -128.52492 -128.52492 0.019289588 -0.020774888 -0.018966421 0.097610073 -128.52492 0 1115900 -128.52492 -128.52492 0.00064632766 0.0042979855 0.0048283683 -0.0071873708 -128.52492 0 1116000 -128.52492 -128.52492 -0.00012775916 0.003207051 0.00047014432 -0.0040604728 -128.52492 0 1116033 -128.52492 -128.52492 0.0002472901 0.0069449008 -0.0077140845 0.001511054 -128.52492 0 Loop time of 2.48636 on 1 procs for 1084 steps with 116 atoms 72.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.518865117 -128.524916925 -128.524916925 Force two-norm initial, final = 1.16058 2.99795e-05 Force max component initial, final = 1.13574 2.16465e-05 Final line search alpha, max atom move = 1 2.16465e-05 Iterations, force evaluations = 1084 2168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9671 | 1.9671 | 1.9671 | 0.0 | 79.11 Neigh | 0.19287 | 0.19287 | 0.19287 | 0.0 | 7.76 Comm | 0.071943 | 0.071943 | 0.071943 | 0.0 | 2.89 Output | 0.00029802 | 0.00029802 | 0.00029802 | 0.0 | 0.01 Modify | 0.0013723 | 0.0013723 | 0.0013723 | 0.0 | 0.06 Other | | 0.2528 | | | 10.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48311 ave 48311 max 48311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48311 Ave neighs/atom = 416.474 Neighbor list builds = 184 Dangerous builds = 113 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1116033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1116033 -128.46982 -128.46982 105.3919 -24.508146 4.3630688 336.32079 -128.46982 0 1116100 -128.47393 -128.47393 1.757819 2.431299 3.0801763 -0.2380184 -128.47393 0 1116200 -128.47403 -128.47403 0.37401455 0.99826655 -0.38093555 0.50471266 -128.47403 0 1116300 -128.47403 -128.47403 -0.62174944 -1.0207055 -0.39637975 -0.44816308 -128.47403 0 1116400 -128.47403 -128.47403 0.11504208 -0.032381511 0.12618629 0.25132146 -128.47403 0 1116500 -128.47403 -128.47403 0.014442231 0.062539984 0.081152647 -0.10036594 -128.47403 0 1116600 -128.47403 -128.47403 0.0029494333 -0.0015896062 -0.00072821457 0.011166121 -128.47403 0 1116700 -128.47403 -128.47403 0.008450268 0.00087060871 0.0081988494 0.016281346 -128.47403 0 1116800 -128.47403 -128.47403 3.3247423e-06 8.0260231e-05 -8.0345418e-05 1.0059414e-05 -128.47403 0 1116900 -128.47403 -128.47403 1.5033767e-09 -1.040429e-09 7.5134792e-10 4.7992112e-09 -128.47403 0 1116960 -128.47403 -128.47403 -2.4136125e-10 9.5869597e-09 7.3131024e-09 -1.7624146e-08 -128.47403 0 Loop time of 1.60333 on 1 procs for 927 steps with 116 atoms 92.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.469815701 -128.47403398 -128.47403398 Force two-norm initial, final = 0.964919 6.33455e-11 Force max component initial, final = 0.943795 4.94575e-11 Final line search alpha, max atom move = 1 4.94575e-11 Iterations, force evaluations = 927 1854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2818 | 1.2818 | 1.2818 | 0.0 | 79.95 Neigh | 0.10721 | 0.10721 | 0.10721 | 0.0 | 6.69 Comm | 0.057903 | 0.057903 | 0.057903 | 0.0 | 3.61 Output | 0.00024486 | 0.00024486 | 0.00024486 | 0.0 | 0.02 Modify | 0.0011442 | 0.0011442 | 0.0011442 | 0.0 | 0.07 Other | | 0.155 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48175 ave 48175 max 48175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48175 Ave neighs/atom = 415.302 Neighbor list builds = 104 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1116960 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1116960 -128.43076 -128.43076 83.896535 -20.952784 3.4796948 269.16269 -128.43076 0 1117000 -128.43336 -128.43336 -3.4145335 17.455975 0.19402139 -27.893597 -128.43336 0 1117100 -128.43349 -128.43349 0.88971407 1.2816859 1.6500416 -0.26258533 -128.43349 0 1117200 -128.43349 -128.43349 -0.22427888 0.22246182 -0.027181324 -0.86811714 -128.43349 0 1117300 -128.43349 -128.43349 -0.026684276 0.0059071241 -0.042022681 -0.043937272 -128.43349 0 1117400 -128.43349 -128.43349 -0.00058194563 0.024167087 -0.0047606522 -0.021152272 -128.43349 0 1117500 -128.43349 -128.43349 -0.014169623 -0.0088671487 -0.022391082 -0.011250638 -128.43349 0 1117600 -128.43349 -128.43349 -0.0022397321 -0.0018382015 -0.0026031855 -0.0022778092 -128.43349 0 1117700 -128.43349 -128.43349 -0.00088471878 -0.0017721427 -1.4214498e-05 -0.00086779909 -128.43349 0 1117800 -128.43349 -128.43349 -2.8338907e-06 -6.8916799e-06 4.9500295e-07 -2.1049953e-06 -128.43349 0 1117900 -128.43349 -128.43349 7.0803948e-06 -8.295782e-06 2.3154167e-05 6.3827993e-06 -128.43349 0 1118000 -128.43349 -128.43349 -2.3508521e-06 -2.806123e-06 -2.5347486e-06 -1.7116846e-06 -128.43349 0 1118013 -128.43349 -128.43349 -9.1592074e-07 -1.0332793e-06 -7.9530975e-07 -9.1917318e-07 -128.43349 0 Loop time of 2.02869 on 1 procs for 1053 steps with 116 atoms 83.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.430760282 -128.433494495 -128.433494495 Force two-norm initial, final = 0.772503 6.34106e-09 Force max component initial, final = 0.755616 2.90169e-09 Final line search alpha, max atom move = 1 2.90169e-09 Iterations, force evaluations = 1053 2105 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6404 | 1.6404 | 1.6404 | 0.0 | 80.86 Neigh | 0.11234 | 0.11234 | 0.11234 | 0.0 | 5.54 Comm | 0.066312 | 0.066312 | 0.066312 | 0.0 | 3.27 Output | 0.00031209 | 0.00031209 | 0.00031209 | 0.0 | 0.02 Modify | 0.001369 | 0.001369 | 0.001369 | 0.0 | 0.07 Other | | 0.208 | | | 10.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48183 ave 48183 max 48183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48183 Ave neighs/atom = 415.371 Neighbor list builds = 108 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1118013 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1118013 -128.40127 -128.40127 60.439143 -20.848077 1.4371273 200.72838 -128.40127 0 1118100 -128.40282 -128.40282 -1.976861 5.9862441 -11.497396 -0.41943138 -128.40282 0 1118200 -128.40284 -128.40284 -0.67459053 -0.88987264 -1.2652766 0.13137761 -128.40284 0 1118300 -128.40284 -128.40284 -0.066545384 -0.098262064 -0.065290802 -0.036083287 -128.40284 0 1118400 -128.40284 -128.40284 0.005847843 0.0034107191 0.017281941 -0.0031491306 -128.40284 0 1118500 -128.40284 -128.40284 0.00010885947 -1.7528209e-05 -0.0023721899 0.0027162965 -128.40284 0 1118600 -128.40284 -128.40284 -1.1031499e-05 7.7520249e-05 2.2773293e-05 -0.00013338804 -128.40284 0 1118700 -128.40284 -128.40284 -3.2501364e-05 -6.3596492e-05 -3.5499108e-05 1.5915069e-06 -128.40284 0 1118800 -128.40284 -128.40284 -9.2701508e-09 5.9732967e-09 2.1717396e-09 -3.5955489e-08 -128.40284 0 1118900 -128.40284 -128.40284 -1.5132204e-08 -1.0331799e-08 -1.83131e-08 -1.6751714e-08 -128.40284 0 1118908 -128.40284 -128.40284 1.3607563e-10 4.176059e-08 -1.7558991e-08 -2.3793372e-08 -128.40284 0 Loop time of 1.8765 on 1 procs for 895 steps with 116 atoms 79.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.401272249 -128.402841272 -128.402841272 Force two-norm initial, final = 0.577625 1.44546e-10 Force max component initial, final = 0.563676 1.173e-10 Final line search alpha, max atom move = 1 1.173e-10 Iterations, force evaluations = 895 1790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5268 | 1.5268 | 1.5268 | 0.0 | 81.37 Neigh | 0.088181 | 0.088181 | 0.088181 | 0.0 | 4.70 Comm | 0.074006 | 0.074006 | 0.074006 | 0.0 | 3.94 Output | 0.00029206 | 0.00029206 | 0.00029206 | 0.0 | 0.02 Modify | 0.0012884 | 0.0012884 | 0.0012884 | 0.0 | 0.07 Other | | 0.1859 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48167 ave 48167 max 48167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48167 Ave neighs/atom = 415.233 Neighbor list builds = 84 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1118908 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1118908 -128.3809 -128.3809 42.151642 -13.335448 0.16365939 139.62671 -128.3809 0 1119000 -128.38165 -128.38165 -0.83772411 -0.9549529 -0.97988037 -0.57833905 -128.38165 0 1119100 -128.38166 -128.38166 0.023659002 0.12956755 -0.23562984 0.1770393 -128.38166 0 1119200 -128.38166 -128.38166 0.17656394 0.090792766 0.26511566 0.17378339 -128.38166 0 1119300 -128.38166 -128.38166 0.027337089 0.032161605 0.063092492 -0.013242831 -128.38166 0 1119400 -128.38166 -128.38166 0.00031245076 0.00068706058 0.00059966247 -0.00034937078 -128.38166 0 1119500 -128.38166 -128.38166 7.5105111e-05 8.5999144e-05 4.7219512e-05 9.2096677e-05 -128.38166 0 1119600 -128.38166 -128.38166 1.2832223e-07 5.9886387e-08 1.6826853e-07 1.5681177e-07 -128.38166 0 1119700 -128.38166 -128.38166 7.517722e-10 1.4041596e-09 -3.7000578e-10 1.2211628e-09 -128.38166 0 1119755 -128.38166 -128.38166 -1.7409407e-09 -3.5124722e-09 1.0015778e-09 -2.7119277e-09 -128.38166 0 Loop time of 1.71338 on 1 procs for 847 steps with 116 atoms 86.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.38090044 -128.381660178 -128.381660178 Force two-norm initial, final = 0.401355 1.46508e-11 Force max component initial, final = 0.392184 9.86758e-12 Final line search alpha, max atom move = 1 9.86758e-12 Iterations, force evaluations = 847 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3597 | 1.3597 | 1.3597 | 0.0 | 79.36 Neigh | 0.10066 | 0.10066 | 0.10066 | 0.0 | 5.87 Comm | 0.07429 | 0.07429 | 0.07429 | 0.0 | 4.34 Output | 0.00022268 | 0.00022268 | 0.00022268 | 0.0 | 0.01 Modify | 0.0012746 | 0.0012746 | 0.0012746 | 0.0 | 0.07 Other | | 0.1773 | | | 10.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48191 ave 48191 max 48191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48191 Ave neighs/atom = 415.44 Neighbor list builds = 90 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1119755 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1119755 -128.36933 -128.36933 23.666204 -7.6232135 0.96065165 77.661173 -128.36933 0 1119800 -128.36956 -128.36956 -0.51484527 -0.92815798 0.36892915 -0.98530697 -128.36956 0 1119900 -128.36958 -128.36958 -1.1270269 -1.8119019 -0.41160919 -1.1575696 -128.36958 0 1120000 -128.36958 -128.36958 0.0019047447 -0.044648474 0.00088063866 0.04948207 -128.36958 0 1120100 -128.36958 -128.36958 0.014963319 0.01665282 0.014494863 0.013742274 -128.36958 0 1120200 -128.36958 -128.36958 -0.00036332016 -0.00067092071 -0.0015160785 0.0010970387 -128.36958 0 1120300 -128.36958 -128.36958 0.00012325135 0.00042215575 0.00058674182 -0.00063914351 -128.36958 0 1120400 -128.36958 -128.36958 -0.00051849065 -0.00051149015 -0.00046977247 -0.00057420934 -128.36958 0 1120500 -128.36958 -128.36958 -1.9633026e-05 -3.8054048e-05 -2.3175675e-05 2.3306449e-06 -128.36958 0 1120529 -128.36958 -128.36958 1.7005362e-08 -1.5210859e-07 -8.8073277e-08 2.9119795e-07 -128.36958 0 Loop time of 1.61741 on 1 procs for 774 steps with 116 atoms 79.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.36933276 -128.369577333 -128.369577333 Force two-norm initial, final = 0.223441 1.80545e-09 Force max component initial, final = 0.218171 8.18053e-10 Final line search alpha, max atom move = 1 8.18053e-10 Iterations, force evaluations = 774 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3296 | 1.3296 | 1.3296 | 0.0 | 82.21 Neigh | 0.075649 | 0.075649 | 0.075649 | 0.0 | 4.68 Comm | 0.048968 | 0.048968 | 0.048968 | 0.0 | 3.03 Output | 0.00022507 | 0.00022507 | 0.00022507 | 0.0 | 0.01 Modify | 0.0010302 | 0.0010302 | 0.0010302 | 0.0 | 0.06 Other | | 0.1619 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48199 ave 48199 max 48199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48199 Ave neighs/atom = 415.509 Neighbor list builds = 46 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1120529 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1120529 -128.36647 -128.36647 8.0732694 1.7395688 1.6138888 20.866351 -128.36647 0 1120600 -128.36649 -128.36649 0.066781514 0.066284631 0.067516127 0.066543785 -128.36649 0 1120700 -128.36649 -128.36649 -0.016530536 -0.020161865 -0.01290759 -0.016522153 -128.36649 0 1120800 -128.36649 -128.36649 -0.00067732437 0.0096621053 0.00050413182 -0.01219821 -128.36649 0 1120900 -128.36649 -128.36649 0.00067195912 0.0010613655 0.00096377772 -9.2658932e-06 -128.36649 0 1121000 -128.36649 -128.36649 -2.0238081e-06 -3.3869843e-05 -4.2590947e-05 7.0389366e-05 -128.36649 0 1121100 -128.36649 -128.36649 -1.4677985e-07 -1.4934135e-07 -4.3746624e-07 1.4646803e-07 -128.36649 0 1121200 -128.36649 -128.36649 4.7099887e-09 1.3460088e-08 -1.6576885e-08 1.7246763e-08 -128.36649 0 1121245 -128.36649 -128.36649 3.7354352e-09 3.7073042e-09 -1.4895809e-10 7.6479596e-09 -128.36649 0 Loop time of 1.31505 on 1 procs for 716 steps with 116 atoms 89.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.366473013 -128.366490345 -128.366490345 Force two-norm initial, final = 0.0600673 2.51349e-11 Force max component initial, final = 0.0586246 2.14873e-11 Final line search alpha, max atom move = 1 2.14873e-11 Iterations, force evaluations = 716 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0548 | 1.0548 | 1.0548 | 0.0 | 80.21 Neigh | 0.079237 | 0.079237 | 0.079237 | 0.0 | 6.03 Comm | 0.044959 | 0.044959 | 0.044959 | 0.0 | 3.42 Output | 0.00030923 | 0.00030923 | 0.00030923 | 0.0 | 0.02 Modify | 0.0010855 | 0.0010855 | 0.0010855 | 0.0 | 0.08 Other | | 0.1346 | | | 10.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48207 ave 48207 max 48207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48207 Ave neighs/atom = 415.578 Neighbor list builds = 22 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1121245 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1121245 -128.37229 -128.37229 -11.081497 3.5149849 -1.1717839 -35.587691 -128.37229 0 1121300 -128.37234 -128.37234 1.441065 0.13790096 1.7178386 2.4674555 -128.37234 0 1121400 -128.37234 -128.37234 -0.10264282 -0.021611737 -0.23492878 -0.051387944 -128.37234 0 1121500 -128.37234 -128.37234 0.026526988 0.13445701 -0.042215721 -0.012660327 -128.37234 0 1121600 -128.37234 -128.37234 -0.085301473 -0.088966032 -0.094025946 -0.07291244 -128.37234 0 1121700 -128.37234 -128.37234 0.02548865 0.027934202 0.013249333 0.035282414 -128.37234 0 1121800 -128.37234 -128.37234 -6.7715871e-06 -0.00026470539 9.4742994e-05 0.00014964763 -128.37234 0 1121829 -128.37234 -128.37234 -0.00036319581 0.00070536556 7.594181e-05 -0.0018708948 -128.37234 0 Loop time of 1.2372 on 1 procs for 584 steps with 116 atoms 81.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.372286683 -128.372341496 -128.372341496 Force two-norm initial, final = 0.102522 6.01532e-06 Force max component initial, final = 0.0999875 5.25647e-06 Final line search alpha, max atom move = 1 5.25647e-06 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0038 | 1.0038 | 1.0038 | 0.0 | 81.13 Neigh | 0.045251 | 0.045251 | 0.045251 | 0.0 | 3.66 Comm | 0.038748 | 0.038748 | 0.038748 | 0.0 | 3.13 Output | 0.00017071 | 0.00017071 | 0.00017071 | 0.0 | 0.01 Modify | 0.00084782 | 0.00084782 | 0.00084782 | 0.0 | 0.07 Other | | 0.1484 | | | 12.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48199 ave 48199 max 48199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48199 Ave neighs/atom = 415.509 Neighbor list builds = 40 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1121829 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1121829 -128.38677 -128.38677 -28.698606 8.2758182 -1.3695935 -93.002043 -128.38677 0 1121900 -128.38712 -128.38712 3.1553694 3.6710867 5.3432086 0.45181282 -128.38712 0 1122000 -128.38713 -128.38713 1.5616901 1.2723978 2.6145294 0.79814312 -128.38713 0 1122100 -128.38713 -128.38713 -0.0034915258 -0.0076341274 0.00070507309 -0.0035455231 -128.38713 0 1122162 -128.38713 -128.38713 5.8950868e-05 -0.023227265 0.0036041244 0.019799993 -128.38713 0 Loop time of 0.756595 on 1 procs for 333 steps with 116 atoms 84.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.38676695 -128.387127466 -128.387127466 Force two-norm initial, final = 0.267186 0.000106533 Force max component initial, final = 0.261288 6.52485e-05 Final line search alpha, max atom move = 1 6.52485e-05 Iterations, force evaluations = 333 666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55598 | 0.55598 | 0.55598 | 0.0 | 73.49 Neigh | 0.089932 | 0.089932 | 0.089932 | 0.0 | 11.89 Comm | 0.026531 | 0.026531 | 0.026531 | 0.0 | 3.51 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.01 Modify | 0.0005157 | 0.0005157 | 0.0005157 | 0.0 | 0.07 Other | | 0.08353 | | | 11.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48199 ave 48199 max 48199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48199 Ave neighs/atom = 415.509 Neighbor list builds = 80 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1122162 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1122162 -128.41016 -128.41016 -45.77099 11.646114 -1.1614789 -147.7976 -128.41016 0 1122200 -128.41101 -128.41101 20.843313 24.625324 16.826689 21.077927 -128.41101 0 1122300 -128.41108 -128.41108 0.36471706 -0.95398234 1.0047647 1.0433688 -128.41108 0 1122400 -128.41108 -128.41108 -0.18822627 -0.16288225 -0.19558781 -0.20620875 -128.41108 0 1122500 -128.41108 -128.41108 0.11688074 0.13521657 0.05394659 0.16147907 -128.41108 0 1122600 -128.41108 -128.41108 -0.041558941 -0.046885095 -0.018713597 -0.05907813 -128.41108 0 1122700 -128.41108 -128.41108 0.00059595945 0.010165894 -0.030917788 0.022539772 -128.41108 0 1122800 -128.41108 -128.41108 0.00013460623 0.00015356384 0.00018214077 6.8114101e-05 -128.41108 0 1122867 -128.41108 -128.41108 -6.6539155e-07 8.8070763e-07 -1.5895954e-06 -1.2872869e-06 -128.41108 0 Loop time of 1.76293 on 1 procs for 705 steps with 116 atoms 71.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.410155036 -128.411084817 -128.411084817 Force two-norm initial, final = 0.424236 9.54514e-08 Force max component initial, final = 0.415187 1.95062e-08 Final line search alpha, max atom move = 1 1.95062e-08 Iterations, force evaluations = 705 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3546 | 1.3546 | 1.3546 | 0.0 | 76.84 Neigh | 0.11486 | 0.11486 | 0.11486 | 0.0 | 6.52 Comm | 0.055951 | 0.055951 | 0.055951 | 0.0 | 3.17 Output | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.01 Modify | 0.0010223 | 0.0010223 | 0.0010223 | 0.0 | 0.06 Other | | 0.2363 | | | 13.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48199 ave 48199 max 48199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48199 Ave neighs/atom = 415.509 Neighbor list builds = 104 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1122867 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1122867 -128.44283 -128.44283 -62.820132 16.451379 -3.1101124 -201.80166 -128.44283 0 1122900 -128.44443 -128.44443 4.2307699 1.5294728 7.4369253 3.7259115 -128.44443 0 1123000 -128.44459 -128.44459 -2.7285611 -4.4838791 1.4673389 -5.169143 -128.44459 0 1123100 -128.44459 -128.44459 -0.04525485 -0.022032766 -0.32374557 0.21001379 -128.44459 0 1123200 -128.44459 -128.44459 -0.036252218 -0.11032924 -0.11460761 0.1161802 -128.44459 0 1123300 -128.44459 -128.44459 0.0090526106 0.017123807 0.011137451 -0.001103426 -128.44459 0 1123400 -128.44459 -128.44459 -0.0082251432 -0.015045807 -0.0069926594 -0.0026369634 -128.44459 0 1123405 -128.44459 -128.44459 0.00047442049 0.00056539313 0.00027814442 0.00057972392 -128.44459 0 Loop time of 1.10918 on 1 procs for 538 steps with 116 atoms 74.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.44282542 -128.444593658 -128.444593658 Force two-norm initial, final = 0.579398 4.75675e-06 Force max component initial, final = 0.566786 1.62822e-06 Final line search alpha, max atom move = 1 1.62822e-06 Iterations, force evaluations = 538 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79166 | 0.79166 | 0.79166 | 0.0 | 71.37 Neigh | 0.176 | 0.176 | 0.176 | 0.0 | 15.87 Comm | 0.062556 | 0.062556 | 0.062556 | 0.0 | 5.64 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.01 Modify | 0.00061369 | 0.00061369 | 0.00061369 | 0.0 | 0.06 Other | | 0.07821 | | | 7.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48183 ave 48183 max 48183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48183 Ave neighs/atom = 415.371 Neighbor list builds = 114 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1123405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1123405 -128.48524 -128.48524 -78.798591 19.688353 -2.7803037 -253.30382 -128.48524 0 1123500 -128.48804 -128.48804 3.4354519 7.2910642 2.2643364 0.75095518 -128.48804 0 1123600 -128.4881 -128.4881 -0.1393836 -0.18021839 -0.078729467 -0.15920294 -128.4881 0 1123700 -128.4881 -128.4881 -0.044187793 0.1451223 -0.51099822 0.23331255 -128.4881 0 1123800 -128.4881 -128.4881 0.12650952 -0.037795224 0.015277922 0.40204585 -128.4881 0 1123900 -128.4881 -128.4881 0.0020772236 0.0043956875 0.0036057484 -0.001769765 -128.4881 0 1124000 -128.4881 -128.4881 0.00073727439 2.2581296e-05 5.6935873e-05 0.002132306 -128.4881 0 1124100 -128.4881 -128.4881 8.6403426e-05 8.9128046e-05 0.00013335576 3.6726473e-05 -128.4881 0 1124200 -128.4881 -128.4881 3.7783912e-09 9.7756786e-09 -2.7254618e-09 4.2849568e-09 -128.4881 0 1124278 -128.4881 -128.4881 9.2453197e-10 -2.3085636e-10 1.248646e-09 1.7558063e-09 -128.4881 0 Loop time of 1.73696 on 1 procs for 873 steps with 116 atoms 71.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.485235774 -128.488104987 -128.488104987 Force two-norm initial, final = 0.727147 6.17609e-12 Force max component initial, final = 0.711254 4.93013e-12 Final line search alpha, max atom move = 1 4.93013e-12 Iterations, force evaluations = 873 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2822 | 1.2822 | 1.2822 | 0.0 | 73.82 Neigh | 0.25671 | 0.25671 | 0.25671 | 0.0 | 14.78 Comm | 0.04928 | 0.04928 | 0.04928 | 0.0 | 2.84 Output | 0.00019479 | 0.00019479 | 0.00019479 | 0.0 | 0.01 Modify | 0.00092912 | 0.00092912 | 0.00092912 | 0.0 | 0.05 Other | | 0.1477 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48223 ave 48223 max 48223 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48223 Ave neighs/atom = 415.716 Neighbor list builds = 130 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1124278 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1124278 -128.53785 -128.53785 -97.383262 18.969978 -4.1441936 -306.97557 -128.53785 0 1124300 -128.54153 -128.54153 62.915157 106.34734 83.712506 -1.3143777 -128.54153 0 1124400 -128.54209 -128.54209 -6.5651438 -6.1566091 -5.2823208 -8.2565014 -128.54209 0 1124500 -128.54212 -128.54212 1.5058388 2.6032143 1.4260224 0.48827991 -128.54212 0 1124600 -128.54212 -128.54212 -0.20499949 -0.71199909 0.16457379 -0.067573168 -128.54212 0 1124700 -128.54212 -128.54212 -0.084796597 -0.085043474 -0.12120067 -0.048145646 -128.54212 0 1124800 -128.54212 -128.54212 0.0060295043 0.0066309325 0.0035532413 0.0079043392 -128.54212 0 1124881 -128.54212 -128.54212 0.00078684551 0.00030975212 0.0013690683 0.0006817161 -128.54212 0 Loop time of 1.32097 on 1 procs for 603 steps with 116 atoms 83.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.537846028 -128.542119409 -128.542119409 Force two-norm initial, final = 0.880096 4.43807e-06 Force max component initial, final = 0.86168 3.84162e-06 Final line search alpha, max atom move = 1 3.84162e-06 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97072 | 0.97072 | 0.97072 | 0.0 | 73.49 Neigh | 0.15975 | 0.15975 | 0.15975 | 0.0 | 12.09 Comm | 0.045612 | 0.045612 | 0.045612 | 0.0 | 3.45 Output | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 0.02 Modify | 0.00082803 | 0.00082803 | 0.00082803 | 0.0 | 0.06 Other | | 0.1439 | | | 10.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48311 ave 48311 max 48311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48311 Ave neighs/atom = 416.474 Neighbor list builds = 163 Dangerous builds = 118 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1124881 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1124881 -128.60112 -128.60112 -113.9749 18.508321 -3.461749 -356.97126 -128.60112 0 1124900 -128.60616 -128.60616 3.7272002 9.9848263 -10.407312 11.604087 -128.60616 0 1125000 -128.607 -128.607 15.414381 25.347934 3.2962361 17.598973 -128.607 0 1125100 -128.60704 -128.60704 -0.1403425 -0.68747164 0.12744215 0.13900198 -128.60704 0 1125200 -128.60705 -128.60705 0.1626829 0.31406649 0.46033631 -0.28635409 -128.60705 0 1125300 -128.60705 -128.60705 -0.002945902 -0.001851393 0.0038702807 -0.010856594 -128.60705 0 1125400 -128.60705 -128.60705 -0.0018091783 -0.0020344463 -0.001312146 -0.0020809428 -128.60705 0 1125500 -128.60705 -128.60705 1.9015544e-07 -6.2755601e-06 -6.3198293e-06 1.3165856e-05 -128.60705 0 1125600 -128.60705 -128.60705 4.930373e-08 1.1153622e-07 -1.2400729e-07 1.6038226e-07 -128.60705 0 1125700 -128.60705 -128.60705 -2.5966143e-10 3.1539942e-11 1.3837254e-10 -9.4889676e-10 -128.60705 0 1125784 -128.60705 -128.60705 -7.7066659e-10 -1.0946195e-09 -3.8387696e-10 -8.3350334e-10 -128.60705 0 Loop time of 2.15839 on 1 procs for 903 steps with 116 atoms 77.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.601124376 -128.607045313 -128.607045313 Force two-norm initial, final = 1.02281 5.36459e-12 Force max component initial, final = 1.00162 3.06979e-12 Final line search alpha, max atom move = 1 3.06979e-12 Iterations, force evaluations = 903 1806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6637 | 1.6637 | 1.6637 | 0.0 | 77.08 Neigh | 0.19371 | 0.19371 | 0.19371 | 0.0 | 8.97 Comm | 0.066673 | 0.066673 | 0.066673 | 0.0 | 3.09 Output | 0.00024152 | 0.00024152 | 0.00024152 | 0.0 | 0.01 Modify | 0.0012677 | 0.0012677 | 0.0012677 | 0.0 | 0.06 Other | | 0.2328 | | | 10.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48303 ave 48303 max 48303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48303 Ave neighs/atom = 416.405 Neighbor list builds = 152 Dangerous builds = 104 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1125784 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1125784 -128.67533 -128.67533 -131.14273 13.949165 -3.2986052 -404.07875 -128.67533 0 1125800 -128.68189 -128.68189 37.935907 4.0304526 74.571009 35.20626 -128.68189 0 1125900 -128.68307 -128.68307 -1.200057 3.3374526 0.6366857 -7.5743094 -128.68307 0 1126000 -128.68309 -128.68309 -0.67189204 -1.2557682 -1.1233403 0.36343242 -128.68309 0 1126100 -128.68309 -128.68309 0.0096929615 -0.1190902 0.22919602 -0.08102694 -128.68309 0 1126200 -128.68309 -128.68309 -0.0082997569 -0.015071247 -0.013722076 0.0038940524 -128.68309 0 1126201 -128.68309 -128.68309 0.002397439 0.01600739 0.0064500985 -0.015265172 -128.68309 0 Loop time of 0.806736 on 1 procs for 417 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.675326766 -128.683087071 -128.683087071 Force two-norm initial, final = 1.15688 8.51214e-05 Force max component initial, final = 1.13328 4.48674e-05 Final line search alpha, max atom move = 1 4.48674e-05 Iterations, force evaluations = 417 834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57917 | 0.57917 | 0.57917 | 0.0 | 71.79 Neigh | 0.11296 | 0.11296 | 0.11296 | 0.0 | 14.00 Comm | 0.032713 | 0.032713 | 0.032713 | 0.0 | 4.05 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.02 Modify | 0.00061226 | 0.00061226 | 0.00061226 | 0.0 | 0.08 Other | | 0.08114 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48335 ave 48335 max 48335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48335 Ave neighs/atom = 416.681 Neighbor list builds = 102 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1126201 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1126201 -128.76031 -128.76031 -144.37281 9.9189102 0.49130249 -443.52866 -128.76031 0 1126300 -128.76966 -128.76966 -22.626433 -22.880931 -31.216005 -13.782363 -128.76966 0 1126400 -128.76988 -128.76988 1.0664055 -4.004557 8.7659698 -1.5621964 -128.76988 0 1126500 -128.76989 -128.76989 0.0050561914 -0.046805229 0.17975144 -0.11777764 -128.76989 0 1126600 -128.76989 -128.76989 0.063410169 0.13013264 0.039243517 0.020854347 -128.76989 0 1126700 -128.76989 -128.76989 0.13518882 0.20895232 0.11186206 0.084752077 -128.76989 0 1126800 -128.76989 -128.76989 0.015083782 -0.027817324 0.058836593 0.014232076 -128.76989 0 1126900 -128.76989 -128.76989 0.0148434 0.050270468 -0.053170018 0.047429748 -128.76989 0 1127000 -128.76989 -128.76989 -0.0026526892 -0.0098869765 0.0065169905 -0.0045880815 -128.76989 0 1127100 -128.76989 -128.76989 -0.0094277161 -0.0019304226 -0.014191178 -0.012161548 -128.76989 0 1127200 -128.76989 -128.76989 -0.0089103234 -0.0084124069 -0.014802508 -0.0035160549 -128.76989 0 1127300 -128.76989 -128.76989 -0.0041163551 -0.0061366352 -0.01514095 0.0089285201 -128.76989 0 1127400 -128.76989 -128.76989 -2.2927945e-05 0.0012463222 -0.0012118332 -0.00010327276 -128.76989 0 1127500 -128.76989 -128.76989 0.00010407544 0.0002361261 0.00018915763 -0.00011305742 -128.76989 0 1127600 -128.76989 -128.76989 2.9724482e-06 4.5382079e-06 3.1326731e-06 1.2464635e-06 -128.76989 0 1127684 -128.76989 -128.76989 -6.2905576e-10 -6.9145835e-11 -2.453377e-10 -1.5726837e-09 -128.76989 0 Loop time of 3.11647 on 1 procs for 1483 steps with 116 atoms 78.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.760310697 -128.769890144 -128.769890144 Force two-norm initial, final = 1.26946 1.91278e-11 Force max component initial, final = 1.24327 4.40857e-12 Final line search alpha, max atom move = 1 4.40857e-12 Iterations, force evaluations = 1483 2966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4719 | 2.4719 | 2.4719 | 0.0 | 79.32 Neigh | 0.21898 | 0.21898 | 0.21898 | 0.0 | 7.03 Comm | 0.13761 | 0.13761 | 0.13761 | 0.0 | 4.42 Output | 0.00043797 | 0.00043797 | 0.00043797 | 0.0 | 0.01 Modify | 0.0020194 | 0.0020194 | 0.0020194 | 0.0 | 0.06 Other | | 0.2856 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48381 ave 48381 max 48381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48381 Ave neighs/atom = 417.078 Neighbor list builds = 180 Dangerous builds = 127 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1127684 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1127684 -128.85451 -128.85451 -158.44573 -2.4293783 1.4624035 -474.37021 -128.85451 0 1127700 -128.86398 -128.86398 40.733783 31.839931 47.572085 42.789333 -128.86398 0 1127800 -128.86564 -128.86564 5.1624179 8.5567153 11.269331 -4.3387923 -128.86564 0 1127900 -128.8657 -128.8657 -0.1312637 0.12279317 -0.39031673 -0.12626754 -128.8657 0 1128000 -128.8657 -128.8657 -0.26906996 -0.76197637 -0.043656412 -0.0015770916 -128.8657 0 1128100 -128.8657 -128.8657 0.017094318 -0.15701799 0.19539646 0.012904484 -128.8657 0 1128200 -128.8657 -128.8657 -0.00078796266 -0.00050134705 -0.0015676078 -0.00029493313 -128.8657 0 1128300 -128.8657 -128.8657 5.2065507e-05 6.2235433e-05 9.7522953e-05 -3.5618654e-06 -128.8657 0 1128400 -128.8657 -128.8657 8.0272832e-06 -2.8016586e-05 4.2553507e-05 9.5449282e-06 -128.8657 0 1128500 -128.8657 -128.8657 1.5911819e-08 -1.7515854e-07 1.1696367e-07 1.0593033e-07 -128.8657 0 1128600 -128.8657 -128.8657 -1.2378662e-08 -1.2275835e-08 -2.8612944e-08 3.7527943e-09 -128.8657 0 1128605 -128.8657 -128.8657 -8.3604675e-10 7.2545001e-10 -1.0354859e-09 -2.1981044e-09 -128.8657 0 Loop time of 2.15925 on 1 procs for 921 steps with 116 atoms 70.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.854510282 -128.865703667 -128.865703667 Force two-norm initial, final = 1.35728 1.07719e-11 Force max component initial, final = 1.32897 6.15841e-12 Final line search alpha, max atom move = 1 6.15841e-12 Iterations, force evaluations = 921 1842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6372 | 1.6372 | 1.6372 | 0.0 | 75.82 Neigh | 0.17356 | 0.17356 | 0.17356 | 0.0 | 8.04 Comm | 0.076642 | 0.076642 | 0.076642 | 0.0 | 3.55 Output | 0.00027204 | 0.00027204 | 0.00027204 | 0.0 | 0.01 Modify | 0.0011981 | 0.0011981 | 0.0011981 | 0.0 | 0.06 Other | | 0.2704 | | | 12.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48381 ave 48381 max 48381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48381 Ave neighs/atom = 417.078 Neighbor list builds = 142 Dangerous builds = 99 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1128605 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1128605 -128.95477 -128.95477 -163.40824 -17.164594 9.5711069 -482.63124 -128.95477 0 1128700 -128.96623 -128.96623 -18.503505 -3.7281894 -6.0098603 -45.772464 -128.96623 0 1128800 -128.9666 -128.9666 -0.091483587 0.81527718 2.6329444 -3.7226723 -128.9666 0 1128900 -128.96661 -128.96661 0.91741485 1.3677472 0.025744884 1.3587525 -128.96661 0 1129000 -128.96661 -128.96661 0.21705891 -0.38495948 1.1229744 -0.086838233 -128.96661 0 1129100 -128.96661 -128.96661 -0.039283207 0.18225742 -0.10594028 -0.19416675 -128.96661 0 1129200 -128.96661 -128.96661 -0.062758755 -0.075333542 -0.030864376 -0.082078348 -128.96661 0 1129300 -128.96661 -128.96661 -0.045196639 0.089212328 0.013632019 -0.23843426 -128.96661 0 1129400 -128.96661 -128.96661 0.048487573 0.087125278 0.27312226 -0.21478482 -128.96661 0 1129500 -128.96661 -128.96661 0.0038894759 -0.0041805041 0.008379673 0.0074692587 -128.96661 0 1129600 -128.96661 -128.96661 -0.0018330875 0.010342738 -0.021809073 0.0059670729 -128.96661 0 1129700 -128.96661 -128.96661 6.7029733e-06 -0.00058840635 -0.0012279678 0.0018364831 -128.96661 0 1129800 -128.96661 -128.96661 1.9052047e-05 2.012417e-05 2.9112511e-06 3.4120719e-05 -128.96661 0 1129900 -128.96661 -128.96661 -4.2859325e-07 4.422066e-06 -5.9565671e-06 2.4872126e-07 -128.96661 0 1130000 -128.96661 -128.96661 -1.6602077e-08 -1.4765409e-08 -1.4243198e-08 -2.0797623e-08 -128.96661 0 1130057 -128.96661 -128.96661 3.6294757e-08 4.3779513e-08 1.8747543e-08 4.6357217e-08 -128.96661 0 Loop time of 2.60703 on 1 procs for 1452 steps with 116 atoms 92.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.954767375 -128.96661153 -128.96661153 Force two-norm initial, final = 1.38228 1.86527e-10 Force max component initial, final = 1.3513 1.29804e-10 Final line search alpha, max atom move = 1 1.29804e-10 Iterations, force evaluations = 1452 2904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0118 | 2.0118 | 2.0118 | 0.0 | 77.17 Neigh | 0.22904 | 0.22904 | 0.22904 | 0.0 | 8.79 Comm | 0.10323 | 0.10323 | 0.10323 | 0.0 | 3.96 Output | 0.0003736 | 0.0003736 | 0.0003736 | 0.0 | 0.01 Modify | 0.0018523 | 0.0018523 | 0.0018523 | 0.0 | 0.07 Other | | 0.2607 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48427 ave 48427 max 48427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48427 Ave neighs/atom = 417.474 Neighbor list builds = 221 Dangerous builds = 158 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1130057 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1130057 -129.05457 -129.05457 -159.40763 -36.718773 20.42798 -461.93211 -129.05457 0 1130100 -129.06484 -129.06484 -31.13346 0.19049293 -63.037301 -30.553571 -129.06484 0 1130200 -129.06556 -129.06556 1.1983288 7.3753059 -0.059767905 -3.7205517 -129.06556 0 1130300 -129.06562 -129.06562 -0.56659116 -3.1127248 0.61605418 0.7968971 -129.06562 0 1130400 -129.06562 -129.06562 -0.75908091 -1.6434682 -1.9249035 1.2911289 -129.06562 0 1130500 -129.06562 -129.06562 0.037120488 -0.28515225 0.063798979 0.33271474 -129.06562 0 1130600 -129.06562 -129.06562 -0.0009580061 -0.005985833 0.029024936 -0.025913121 -129.06562 0 1130700 -129.06562 -129.06562 0.00026509496 0.00021103693 0.00022729071 0.00035695724 -129.06562 0 1130800 -129.06562 -129.06562 -1.0739461e-07 -1.0572961e-07 -7.3603742e-08 -1.4285047e-07 -129.06562 0 1130864 -129.06562 -129.06562 -2.5678219e-10 8.9034074e-11 -1.0043216e-09 1.4494099e-10 -129.06562 0 Loop time of 1.87085 on 1 procs for 807 steps with 116 atoms 72.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.054572336 -129.065620736 -129.065620736 Force two-norm initial, final = 1.32737 4.14054e-12 Force max component initial, final = 1.29258 2.80876e-12 Final line search alpha, max atom move = 1 2.80876e-12 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.426 | 1.426 | 1.426 | 0.0 | 76.22 Neigh | 0.17951 | 0.17951 | 0.17951 | 0.0 | 9.59 Comm | 0.055581 | 0.055581 | 0.055581 | 0.0 | 2.97 Output | 0.00020766 | 0.00020766 | 0.00020766 | 0.0 | 0.01 Modify | 0.0010424 | 0.0010424 | 0.0010424 | 0.0 | 0.06 Other | | 0.2085 | | | 11.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48441 ave 48441 max 48441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48441 Ave neighs/atom = 417.595 Neighbor list builds = 179 Dangerous builds = 122 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1130864 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1130864 -129.14395 -129.14395 -141.2282 -60.484704 37.796155 -400.99604 -129.14395 0 1130900 -129.15144 -129.15144 -9.3140894 -3.0350301 -21.950925 -2.9563135 -129.15144 0 1131000 -129.15218 -129.15218 10.653055 12.520997 10.040371 9.3977958 -129.15218 0 1131100 -129.15222 -129.15222 -0.48767136 -0.80715529 -1.8202914 1.1644326 -129.15222 0 1131200 -129.15222 -129.15222 0.023415239 -0.047729684 0.052727091 0.065248311 -129.15222 0 1131300 -129.15222 -129.15222 0.0062392801 0.018682604 0.0083033348 -0.0082680988 -129.15222 0 1131400 -129.15222 -129.15222 0.022840598 0.037303287 0.037746661 -0.0065281542 -129.15222 0 1131500 -129.15222 -129.15222 0.013698003 0.018266208 0.026523912 -0.0036961121 -129.15222 0 1131600 -129.15222 -129.15222 -0.0040162103 -0.016308266 0.0039192149 0.00034042067 -129.15222 0 1131700 -129.15222 -129.15222 -2.1773906e-07 -8.8680685e-05 1.3073923e-05 7.4953545e-05 -129.15222 0 1131800 -129.15222 -129.15222 -1.5579926e-08 2.5537964e-07 -6.8363507e-07 3.8151566e-07 -129.15222 0 1131857 -129.15222 -129.15222 3.8874923e-08 -2.1605047e-07 -1.4375646e-07 4.764317e-07 -129.15222 0 Loop time of 1.74419 on 1 procs for 993 steps with 116 atoms 94.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.143945 -129.152219275 -129.152219275 Force two-norm initial, final = 1.16489 2.66208e-09 Force max component initial, final = 1.12144 1.33255e-09 Final line search alpha, max atom move = 1 1.33255e-09 Iterations, force evaluations = 993 1986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3398 | 1.3398 | 1.3398 | 0.0 | 76.81 Neigh | 0.15524 | 0.15524 | 0.15524 | 0.0 | 8.90 Comm | 0.064593 | 0.064593 | 0.064593 | 0.0 | 3.70 Output | 0.00026512 | 0.00026512 | 0.00026512 | 0.0 | 0.02 Modify | 0.0013261 | 0.0013261 | 0.0013261 | 0.0 | 0.08 Other | | 0.183 | | | 10.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48481 ave 48481 max 48481 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48481 Ave neighs/atom = 417.94 Neighbor list builds = 136 Dangerous builds = 92 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1131857 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1131857 -129.20991 -129.20991 -101.07718 -80.99469 61.495194 -283.73203 -129.20991 0 1131900 -129.21386 -129.21386 -4.242881 -2.2896617 -4.744088 -5.6948935 -129.21386 0 1132000 -129.21407 -129.21407 0.4872348 0.56812203 -5.0365372 5.9301196 -129.21407 0 1132100 -129.21409 -129.21409 -11.36268 -15.558106 -0.92275184 -17.607183 -129.21409 0 1132200 -129.21409 -129.21409 -0.11788884 -0.0068795805 -0.10536453 -0.24142241 -129.21409 0 1132300 -129.21409 -129.21409 0.012392708 0.018519342 0.034060059 -0.015401276 -129.21409 0 1132400 -129.21409 -129.21409 -0.0018466526 -0.001692741 -0.0021821121 -0.0016651049 -129.21409 0 1132500 -129.21409 -129.21409 -0.0032513845 -0.00123178 -0.0050725119 -0.0034498616 -129.21409 0 1132523 -129.21409 -129.21409 2.2883429e-05 7.3267217e-05 -9.4212842e-06 4.8043535e-06 -129.21409 0 Loop time of 1.54858 on 1 procs for 666 steps with 116 atoms 76.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.209911907 -129.214094912 -129.214094912 Force two-norm initial, final = 0.860952 7.83509e-07 Force max component initial, final = 0.793132 2.04753e-07 Final line search alpha, max atom move = 1 2.04753e-07 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1442 | 1.1442 | 1.1442 | 0.0 | 73.89 Neigh | 0.21506 | 0.21506 | 0.21506 | 0.0 | 13.89 Comm | 0.057515 | 0.057515 | 0.057515 | 0.0 | 3.71 Output | 0.00025988 | 0.00025988 | 0.00025988 | 0.0 | 0.02 Modify | 0.00083852 | 0.00083852 | 0.00083852 | 0.0 | 0.05 Other | | 0.1307 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48481 ave 48481 max 48481 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48481 Ave neighs/atom = 417.94 Neighbor list builds = 179 Dangerous builds = 116 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1132523 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1132523 -129.24166 -129.24166 -53.97116 -103.30413 81.99892 -140.60827 -129.24166 0 1132600 -129.24255 -129.24255 2.4546917 3.0950376 2.6593667 1.6096708 -129.24255 0 1132700 -129.2426 -129.2426 -0.67609174 -0.84205218 -0.67095305 -0.51526998 -129.2426 0 1132800 -129.2426 -129.2426 -0.18449114 -0.49841768 -0.0055109486 -0.049544793 -129.2426 0 1132900 -129.2426 -129.2426 -0.0077217438 -0.014617555 -0.015993284 0.0074456077 -129.2426 0 1133000 -129.2426 -129.2426 -0.0025177118 -0.0013903063 -0.0034597299 -0.0027030993 -129.2426 0 1133100 -129.2426 -129.2426 -7.0514162e-05 -3.4394487e-05 -0.00010710551 -7.0042494e-05 -129.2426 0 1133134 -129.2426 -129.2426 2.0061761e-05 1.773515e-05 2.200179e-05 2.0448344e-05 -129.2426 0 Loop time of 0.996679 on 1 procs for 611 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.241658661 -129.242604449 -129.242604449 Force two-norm initial, final = 0.545167 1.13928e-07 Force max component initial, final = 0.392926 6.14621e-08 Final line search alpha, max atom move = 1 6.14621e-08 Iterations, force evaluations = 611 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73235 | 0.73235 | 0.73235 | 0.0 | 73.48 Neigh | 0.12892 | 0.12892 | 0.12892 | 0.0 | 12.93 Comm | 0.039914 | 0.039914 | 0.039914 | 0.0 | 4.00 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.02 Modify | 0.00079632 | 0.00079632 | 0.00079632 | 0.0 | 0.08 Other | | 0.09453 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48521 ave 48521 max 48521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48521 Ave neighs/atom = 418.284 Neighbor list builds = 133 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1133134 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1133134 -129.23719 -129.23719 9.2836172 -103.75424 102.24491 29.360183 -129.23719 0 1133200 -129.23729 -129.23729 1.6686073 3.6122345 2.0758097 -0.68222215 -129.23729 0 1133300 -129.23729 -129.23729 -0.0014608757 -0.004756511 -0.0034391366 0.0038130204 -129.23729 0 1133400 -129.23729 -129.23729 -0.0049173196 -0.0022598871 -0.013365079 0.00087300713 -129.23729 0 1133500 -129.23729 -129.23729 9.9224275e-05 -0.0025521204 -0.0024341393 0.0052839326 -129.23729 0 1133600 -129.23729 -129.23729 1.283128e-05 1.0511546e-05 9.9071031e-06 1.8075192e-05 -129.23729 0 1133700 -129.23729 -129.23729 -2.648819e-08 -5.8820069e-08 -2.4273383e-08 3.6288816e-09 -129.23729 0 1133800 -129.23729 -129.23729 -1.1365426e-09 -3.594858e-09 -2.7299089e-10 4.5822114e-10 -129.23729 0 1133858 -129.23729 -129.23729 -1.3601307e-11 -5.5452615e-10 7.2693821e-10 -2.1321598e-10 -129.23729 0 Loop time of 1.1401 on 1 procs for 724 steps with 116 atoms 89.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.237191379 -129.237294078 -129.237294078 Force two-norm initial, final = 0.415586 3.2221e-12 Force max component initial, final = 0.289894 2.03073e-12 Final line search alpha, max atom move = 1 2.03073e-12 Iterations, force evaluations = 724 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95603 | 0.95603 | 0.95603 | 0.0 | 83.85 Neigh | 0.026671 | 0.026671 | 0.026671 | 0.0 | 2.34 Comm | 0.037326 | 0.037326 | 0.037326 | 0.0 | 3.27 Output | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.02 Modify | 0.00078845 | 0.00078845 | 0.00078845 | 0.0 | 0.07 Other | | 0.1191 | | | 10.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48553 ave 48553 max 48553 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48553 Ave neighs/atom = 418.56 Neighbor list builds = 28 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1133858 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1133858 -129.20488 -129.20488 56.255835 -100.99007 110.24184 159.51573 -129.20488 0 1133900 -129.20601 -129.20601 -3.7279747 6.3696401 1.4331499 -18.986714 -129.20601 0 1134000 -129.20609 -129.20609 1.4873793 1.7218173 0.82362395 1.9166966 -129.20609 0 1134100 -129.20609 -129.20609 -0.090520331 -0.053607032 -0.1330934 -0.084860561 -129.20609 0 1134200 -129.20609 -129.20609 0.078085782 0.061512937 -0.026266553 0.19901096 -129.20609 0 1134300 -129.20609 -129.20609 -0.0003737291 -0.00034147862 -0.00035292245 -0.00042678623 -129.20609 0 1134400 -129.20609 -129.20609 -1.6687671e-06 1.6311493e-05 1.7068154e-05 -3.8385949e-05 -129.20609 0 1134500 -129.20609 -129.20609 -4.6932071e-09 -9.5920562e-09 -1.4472524e-09 -3.0403129e-09 -129.20609 0 1134503 -129.20609 -129.20609 3.7024883e-09 -3.3725016e-09 1.6071713e-08 -1.5917464e-09 -129.20609 0 Loop time of 0.98179 on 1 procs for 645 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.204875286 -129.20609497 -129.20609497 Force two-norm initial, final = 0.619039 1.23895e-10 Force max component initial, final = 0.445706 4.49049e-11 Final line search alpha, max atom move = 1 4.49049e-11 Iterations, force evaluations = 645 1290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77552 | 0.77552 | 0.77552 | 0.0 | 78.99 Neigh | 0.067321 | 0.067321 | 0.067321 | 0.0 | 6.86 Comm | 0.038119 | 0.038119 | 0.038119 | 0.0 | 3.88 Output | 0.00019646 | 0.00019646 | 0.00019646 | 0.0 | 0.02 Modify | 0.00080585 | 0.00080585 | 0.00080585 | 0.0 | 0.08 Other | | 0.09983 | | | 10.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48545 ave 48545 max 48545 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48545 Ave neighs/atom = 418.491 Neighbor list builds = 69 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1134503 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1134503 -129.15782 -129.15782 86.007057 -89.419291 108.64325 238.79721 -129.15782 0 1134600 -129.16032 -129.16032 0.82940662 1.4039343 0.66210567 0.42217991 -129.16032 0 1134700 -129.16036 -129.16036 0.42198933 0.92842866 -0.062586873 0.40012621 -129.16036 0 1134800 -129.16036 -129.16036 -0.020425312 0.2610017 -0.43427154 0.1119939 -129.16036 0 1134900 -129.16036 -129.16036 0.040665632 0.017662898 0.098975207 0.0053587906 -129.16036 0 1134964 -129.16036 -129.16036 -5.0814811e-05 -0.0010780695 -7.5910848e-05 0.001001536 -129.16036 0 Loop time of 0.875564 on 1 procs for 461 steps with 116 atoms 82.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.15781624 -129.160360827 -129.160360827 Force two-norm initial, final = 0.788666 1.0266e-05 Force max component initial, final = 0.667329 3.01403e-06 Final line search alpha, max atom move = 1 3.01403e-06 Iterations, force evaluations = 461 922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65321 | 0.65321 | 0.65321 | 0.0 | 74.61 Neigh | 0.086613 | 0.086613 | 0.086613 | 0.0 | 9.89 Comm | 0.04425 | 0.04425 | 0.04425 | 0.0 | 5.05 Output | 9.8467e-05 | 9.8467e-05 | 9.8467e-05 | 0.0 | 0.01 Modify | 0.0006001 | 0.0006001 | 0.0006001 | 0.0 | 0.07 Other | | 0.09079 | | | 10.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48481 ave 48481 max 48481 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48481 Ave neighs/atom = 417.94 Neighbor list builds = 76 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1134964 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1134964 -129.10725 -129.10725 94.853895 -76.16036 97.028528 263.69352 -129.10725 0 1135000 -129.11004 -129.11004 -2.0270811 -17.394825 -2.0041678 13.317749 -129.11004 0 1135100 -129.11028 -129.11028 0.05152365 -3.7794563 0.94500611 2.9890212 -129.11028 0 1135200 -129.11029 -129.11029 0.039448471 -0.043581106 -0.0086126962 0.17053921 -129.11029 0 1135300 -129.11029 -129.11029 -0.005380954 -0.034780958 -0.16090986 0.17954795 -129.11029 0 1135400 -129.11029 -129.11029 -0.041393397 0.023750993 -0.03689891 -0.11103227 -129.11029 0 1135500 -129.11029 -129.11029 -0.031908373 -0.046160397 -0.026961555 -0.022603168 -129.11029 0 1135600 -129.11029 -129.11029 -0.078930272 -0.066936375 -0.062517529 -0.10733691 -129.11029 0 1135700 -129.11029 -129.11029 0.02451456 -0.036523206 0.038347498 0.071719389 -129.11029 0 1135800 -129.11029 -129.11029 -0.0001012391 0.00049747378 -0.00049405951 -0.00030713155 -129.11029 0 1135900 -129.11029 -129.11029 -0.00041014378 -0.00036098391 -0.0003017898 -0.00056765762 -129.11029 0 1136000 -129.11029 -129.11029 -1.8969114e-07 2.0469008e-07 -7.1660597e-07 -5.7157543e-08 -129.11029 0 1136100 -129.11029 -129.11029 -2.0681877e-09 -8.263422e-09 2.2562932e-08 -2.0504073e-08 -129.11029 0 1136113 -129.11029 -129.11029 5.2844743e-09 2.5266213e-09 1.5016474e-08 -1.6896726e-09 -129.11029 0 Loop time of 2.26505 on 1 procs for 1149 steps with 116 atoms 70.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.107251214 -129.110290886 -129.110290886 Force two-norm initial, final = 0.82999 4.33673e-11 Force max component initial, final = 0.737078 4.19814e-11 Final line search alpha, max atom move = 1 4.19814e-11 Iterations, force evaluations = 1149 2298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8316 | 1.8316 | 1.8316 | 0.0 | 80.87 Neigh | 0.10809 | 0.10809 | 0.10809 | 0.0 | 4.77 Comm | 0.088461 | 0.088461 | 0.088461 | 0.0 | 3.91 Output | 0.00027251 | 0.00027251 | 0.00027251 | 0.0 | 0.01 Modify | 0.0013678 | 0.0013678 | 0.0013678 | 0.0 | 0.06 Other | | 0.2352 | | | 10.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48481 ave 48481 max 48481 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48481 Ave neighs/atom = 417.94 Neighbor list builds = 114 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1136113 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1136113 -129.06021 -129.06021 90.821467 -61.955501 81.34173 253.07817 -129.06021 0 1136200 -129.06291 -129.06291 -10.210234 -15.534098 -7.5153168 -7.5812873 -129.06291 0 1136300 -129.06294 -129.06294 -0.054292207 -0.006978956 -0.15220413 -0.0036935383 -129.06294 0 1136400 -129.06294 -129.06294 -0.019377219 -0.031398271 0.025856474 -0.052589858 -129.06294 0 1136500 -129.06294 -129.06294 0.0066237849 -0.038060102 -0.0061347381 0.064066195 -129.06294 0 1136600 -129.06294 -129.06294 -4.7051219e-06 -2.7612337e-05 -3.1900009e-05 4.539698e-05 -129.06294 0 1136700 -129.06294 -129.06294 -7.0218396e-07 2.3926532e-05 -1.5135933e-05 -1.0897151e-05 -129.06294 0 1136767 -129.06294 -129.06294 -6.8505845e-08 -9.336501e-08 -5.9471962e-08 -5.2680563e-08 -129.06294 0 Loop time of 1.32595 on 1 procs for 654 steps with 116 atoms 80.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.060211321 -129.062938169 -129.062938169 Force two-norm initial, final = 0.778697 4.21819e-10 Force max component initial, final = 0.707596 2.61142e-10 Final line search alpha, max atom move = 1 2.61142e-10 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0198 | 1.0198 | 1.0198 | 0.0 | 76.91 Neigh | 0.11365 | 0.11365 | 0.11365 | 0.0 | 8.57 Comm | 0.067515 | 0.067515 | 0.067515 | 0.0 | 5.09 Output | 0.00015044 | 0.00015044 | 0.00015044 | 0.0 | 0.01 Modify | 0.0008924 | 0.0008924 | 0.0008924 | 0.0 | 0.07 Other | | 0.1239 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48449 ave 48449 max 48449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48449 Ave neighs/atom = 417.664 Neighbor list builds = 92 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1136767 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1136767 -129.02053 -129.02053 77.000509 -48.459284 64.727338 214.73347 -129.02053 0 1136800 -129.02238 -129.02238 12.348101 14.897143 6.3568206 15.790339 -129.02238 0 1136900 -129.02249 -129.02249 -2.3894641 -4.932012 -14.622779 12.386399 -129.02249 0 1137000 -129.02251 -129.02251 0.047745332 -0.10034907 0.15938439 0.084200673 -129.02251 0 1137100 -129.02251 -129.02251 0.042712344 0.055276666 0.051744109 0.021116257 -129.02251 0 1137200 -129.02251 -129.02251 0.013093675 -0.0074662807 0.016115022 0.030632282 -129.02251 0 1137300 -129.02251 -129.02251 -0.016367643 -0.016203363 -0.02171599 -0.011183576 -129.02251 0 1137400 -129.02251 -129.02251 0.0016589785 0.0007249027 0.00048345577 0.0037685769 -129.02251 0 1137500 -129.02251 -129.02251 4.6476672e-05 0.0002544906 4.1857551e-06 -0.00011924634 -129.02251 0 1137600 -129.02251 -129.02251 -1.408785e-05 -5.894833e-05 9.0518496e-05 -7.3833716e-05 -129.02251 0 1137700 -129.02251 -129.02251 2.8566686e-07 3.3997121e-06 -2.4338755e-06 -1.0883606e-07 -129.02251 0 1137800 -129.02251 -129.02251 -4.7194235e-10 -1.0967799e-09 -6.5304857e-10 3.3400145e-10 -129.02251 0 1137809 -129.02251 -129.02251 7.841767e-10 1.0766804e-08 -1.1405113e-08 2.9908385e-09 -129.02251 0 Loop time of 2.26175 on 1 procs for 1042 steps with 116 atoms 70.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.020527804 -129.022507172 -129.022507172 Force two-norm initial, final = 0.65502 4.4797e-11 Force max component initial, final = 0.600543 3.19024e-11 Final line search alpha, max atom move = 1 3.19024e-11 Iterations, force evaluations = 1042 2084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8462 | 1.8462 | 1.8462 | 0.0 | 81.63 Neigh | 0.10574 | 0.10574 | 0.10574 | 0.0 | 4.68 Comm | 0.07747 | 0.07747 | 0.07747 | 0.0 | 3.43 Output | 0.00030303 | 0.00030303 | 0.00030303 | 0.0 | 0.01 Modify | 0.0013318 | 0.0013318 | 0.0013318 | 0.0 | 0.06 Other | | 0.2307 | | | 10.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48411 ave 48411 max 48411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48411 Ave neighs/atom = 417.336 Neighbor list builds = 112 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1137809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1137809 -128.99028 -128.99028 60.19495 -33.202775 48.356593 165.43103 -128.99028 0 1137900 -128.99143 -128.99143 -0.61740316 -0.2721654 -0.65450346 -0.92554063 -128.99143 0 1138000 -128.99146 -128.99146 -0.090996301 -0.080351034 -0.094497696 -0.098140173 -128.99146 0 1138100 -128.99146 -128.99146 0.22361376 0.050226018 0.14897616 0.47163908 -128.99146 0 1138200 -128.99146 -128.99146 0.026467897 0.036397939 0.016695057 0.026310697 -128.99146 0 1138300 -128.99146 -128.99146 0.0037992114 0.0066924163 0.0065902691 -0.0018850511 -128.99146 0 1138400 -128.99146 -128.99146 0.00014405155 0.00013520787 0.00064866569 -0.00035171892 -128.99146 0 1138500 -128.99146 -128.99146 8.4989965e-05 0.00011164881 0.00015715303 -1.3831955e-05 -128.99146 0 1138600 -128.99146 -128.99146 4.191074e-07 -5.1946616e-07 3.8228818e-07 1.3945002e-06 -128.99146 0 1138638 -128.99146 -128.99146 1.5744558e-08 1.3260573e-08 1.868336e-08 1.528974e-08 -128.99146 0 Loop time of 1.69959 on 1 procs for 829 steps with 116 atoms 74.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.990284177 -128.991462806 -128.991462806 Force two-norm initial, final = 0.501181 7.882e-11 Force max component initial, final = 0.462764 5.22714e-11 Final line search alpha, max atom move = 1 5.22714e-11 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2255 | 1.2255 | 1.2255 | 0.0 | 72.11 Neigh | 0.21646 | 0.21646 | 0.21646 | 0.0 | 12.74 Comm | 0.062699 | 0.062699 | 0.062699 | 0.0 | 3.69 Output | 0.00018883 | 0.00018883 | 0.00018883 | 0.0 | 0.01 Modify | 0.0011573 | 0.0011573 | 0.0011573 | 0.0 | 0.07 Other | | 0.1936 | | | 11.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48451 ave 48451 max 48451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48451 Ave neighs/atom = 417.681 Neighbor list builds = 92 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1138638 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1138638 -128.97044 -128.97044 37.352349 -26.025953 30.04745 108.03555 -128.97044 0 1138700 -128.97092 -128.97092 -5.7219831 -2.8485723 -14.540133 0.22275608 -128.97092 0 1138800 -128.97095 -128.97095 3.6059934 6.2740732 1.2614609 3.282446 -128.97095 0 1138900 -128.97095 -128.97095 -0.12077183 -0.075789848 0.079113575 -0.36563923 -128.97095 0 1139000 -128.97095 -128.97095 -0.05801415 -0.11312512 -0.034407101 -0.026510233 -128.97095 0 1139100 -128.97095 -128.97095 -0.046720168 -0.025249972 -0.075031564 -0.039878969 -128.97095 0 1139200 -128.97095 -128.97095 -0.00077895044 0.0027616844 -0.003245863 -0.0018526727 -128.97095 0 1139300 -128.97095 -128.97095 -0.0028714415 -0.0018591513 -0.0022995275 -0.0044556459 -128.97095 0 1139400 -128.97095 -128.97095 -0.00027763017 0.0011253459 -0.00043156161 -0.0015266748 -128.97095 0 1139500 -128.97095 -128.97095 2.5605881e-08 1.8477761e-08 2.7701172e-08 3.0638711e-08 -128.97095 0 1139540 -128.97095 -128.97095 1.1841979e-08 -4.2110631e-07 7.010814e-08 3.8652411e-07 -128.97095 0 Loop time of 1.59818 on 1 procs for 902 steps with 116 atoms 86.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.970441628 -128.970952514 -128.970952514 Force two-norm initial, final = 0.328704 1.61288e-09 Force max component initial, final = 0.302264 1.17835e-09 Final line search alpha, max atom move = 1 1.17835e-09 Iterations, force evaluations = 902 1804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2292 | 1.2292 | 1.2292 | 0.0 | 76.91 Neigh | 0.10363 | 0.10363 | 0.10363 | 0.0 | 6.48 Comm | 0.08666 | 0.08666 | 0.08666 | 0.0 | 5.42 Output | 0.000247 | 0.000247 | 0.000247 | 0.0 | 0.02 Modify | 0.0010889 | 0.0010889 | 0.0010889 | 0.0 | 0.07 Other | | 0.1774 | | | 11.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48475 ave 48475 max 48475 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48475 Ave neighs/atom = 417.888 Neighbor list builds = 104 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1139540 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1139540 -128.9615 -128.9615 18.459882 -8.5312507 13.81277 50.098128 -128.9615 0 1139600 -128.96161 -128.96161 -0.67578869 -0.82953283 0.14607454 -1.3439078 -128.96161 0 1139700 -128.96161 -128.96161 -0.055390167 -0.13029244 -0.040356152 0.0044780943 -128.96161 0 1139800 -128.96161 -128.96161 -0.05311281 -0.0046004175 -0.016440156 -0.13829786 -128.96161 0 1139900 -128.96161 -128.96161 -0.015904165 -0.021947983 -0.00044379439 -0.025320717 -128.96161 0 1140000 -128.96161 -128.96161 -0.00014403914 -0.00032926043 -0.00029585241 0.00019299543 -128.96161 0 1140100 -128.96161 -128.96161 -2.5764815e-05 0.00011450983 -3.0262323e-05 -0.00016154195 -128.96161 0 1140131 -128.96161 -128.96161 7.2980705e-05 0.00010623229 0.00011341509 -7.0527263e-07 -128.96161 0 Loop time of 0.970042 on 1 procs for 591 steps with 116 atoms 94.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.96150332 -128.961613464 -128.961613464 Force two-norm initial, final = 0.150411 4.36079e-07 Force max component initial, final = 0.140182 3.17368e-07 Final line search alpha, max atom move = 1 3.17368e-07 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77694 | 0.77694 | 0.77694 | 0.0 | 80.09 Neigh | 0.042912 | 0.042912 | 0.042912 | 0.0 | 4.42 Comm | 0.035122 | 0.035122 | 0.035122 | 0.0 | 3.62 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.02 Modify | 0.00074053 | 0.00074053 | 0.00074053 | 0.0 | 0.08 Other | | 0.1141 | | | 11.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48433 ave 48433 max 48433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48433 Ave neighs/atom = 417.526 Neighbor list builds = 40 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1140131 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1140131 -128.96353 -128.96353 -1.4786167 2.6051351 0.36152542 -7.4025107 -128.96353 0 1140200 -128.96353 -128.96353 0.13308998 -0.015770896 0.18764077 0.22740008 -128.96353 0 1140300 -128.96353 -128.96353 0.045522685 0.061328193 0.088105423 -0.012865561 -128.96353 0 1140400 -128.96353 -128.96353 0.022173439 0.0096824892 0.063582323 -0.0067444951 -128.96353 0 1140500 -128.96353 -128.96353 0.044945799 0.1000071 0.14977416 -0.11494386 -128.96353 0 1140600 -128.96353 -128.96353 -0.00012897412 -0.002187396 -7.1224544e-05 0.0018716982 -128.96353 0 1140700 -128.96353 -128.96353 -1.3782763e-07 5.0441002e-07 1.0036823e-06 -1.9215752e-06 -128.96353 0 1140788 -128.96353 -128.96353 3.6917801e-08 1.1009596e-08 2.5240902e-08 7.4502905e-08 -128.96353 0 Loop time of 0.95958 on 1 procs for 657 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.963530916 -128.963534129 -128.963534129 Force two-norm initial, final = 0.02262 3.62247e-10 Force max component initial, final = 0.0207145 2.08483e-10 Final line search alpha, max atom move = 1 2.08483e-10 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80979 | 0.80979 | 0.80979 | 0.0 | 84.39 Neigh | 0.0061829 | 0.0061829 | 0.0061829 | 0.0 | 0.64 Comm | 0.035674 | 0.035674 | 0.035674 | 0.0 | 3.72 Output | 0.00015736 | 0.00015736 | 0.00015736 | 0.0 | 0.02 Modify | 0.00087547 | 0.00087547 | 0.00087547 | 0.0 | 0.09 Other | | 0.1069 | | | 11.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48470 ave 48470 max 48470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48470 Ave neighs/atom = 417.845 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1140788 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1140788 -128.97657 -128.97657 -25.362837 12.000253 -19.204919 -68.883846 -128.97657 0 1140800 -128.97673 -128.97673 -21.782107 -34.349632 -27.854904 -3.1417854 -128.97673 0 1140900 -128.97677 -128.97677 0.03170783 0.76160176 -1.3206388 0.65416054 -128.97677 0 1141000 -128.97677 -128.97677 0.15025533 0.22011916 0.067005157 0.16364169 -128.97677 0 1141100 -128.97677 -128.97677 0.014318707 0.02391926 0.00088969024 0.018147172 -128.97677 0 1141200 -128.97677 -128.97677 0.00048414489 0.00046096707 0.00048123359 0.00051023401 -128.97677 0 1141300 -128.97677 -128.97677 7.7720425e-09 -6.4114967e-07 6.3348943e-07 3.0976377e-08 -128.97677 0 1141400 -128.97677 -128.97677 5.6403048e-09 3.7595765e-08 1.1171696e-08 -3.1846547e-08 -128.97677 0 1141435 -128.97677 -128.97677 -2.4208325e-09 -1.5893399e-08 9.3644662e-10 7.694455e-09 -128.97677 0 Loop time of 1.05053 on 1 procs for 647 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.976568177 -128.97677457 -128.97677457 Force two-norm initial, final = 0.206848 5.15697e-11 Force max component initial, final = 0.192757 4.44701e-11 Final line search alpha, max atom move = 1 4.44701e-11 Iterations, force evaluations = 647 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82299 | 0.82299 | 0.82299 | 0.0 | 78.34 Neigh | 0.075094 | 0.075094 | 0.075094 | 0.0 | 7.15 Comm | 0.041541 | 0.041541 | 0.041541 | 0.0 | 3.95 Output | 0.00020742 | 0.00020742 | 0.00020742 | 0.0 | 0.02 Modify | 0.00093508 | 0.00093508 | 0.00093508 | 0.0 | 0.09 Other | | 0.1098 | | | 10.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48502 ave 48502 max 48502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48502 Ave neighs/atom = 418.121 Neighbor list builds = 66 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1141435 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1141435 -129.00036 -129.00036 -42.111116 27.882497 -33.773673 -120.44217 -129.00036 0 1141500 -129.00101 -129.00101 2.2917281 10.894342 -6.7130188 2.6938611 -129.00101 0 1141600 -129.00103 -129.00103 0.10470378 0.18787194 0.10800937 0.018230038 -129.00103 0 1141700 -129.00103 -129.00103 -0.0087930773 -0.021235398 -0.016565633 0.011421799 -129.00103 0 1141800 -129.00103 -129.00103 -0.19560042 -0.058018655 -0.10108942 -0.42769318 -129.00103 0 1141900 -129.00103 -129.00103 -0.0034458202 -0.0042541791 -0.0059452173 -0.00013806425 -129.00103 0 1142000 -129.00103 -129.00103 -2.6481213e-05 -3.3209785e-05 -3.364116e-05 -1.2592694e-05 -129.00103 0 1142100 -129.00103 -129.00103 8.2070139e-08 2.9649074e-07 1.1629182e-07 -1.6657214e-07 -129.00103 0 1142200 -129.00103 -129.00103 -2.3360871e-09 -1.0502952e-09 2.1587829e-09 -8.1167489e-09 -129.00103 0 1142300 -129.00103 -129.00103 1.8325326e-08 2.0295369e-08 1.6704295e-08 1.7976312e-08 -129.00103 0 1142400 -129.00103 -129.00103 -1.0372012e-08 -1.2954223e-08 5.6470075e-09 -2.3808821e-08 -129.00103 0 1142440 -129.00103 -129.00103 4.7632428e-10 2.3709806e-09 -3.1226723e-10 -6.2974049e-10 -129.00103 0 Loop time of 1.72101 on 1 procs for 1005 steps with 116 atoms 92.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.00036239 -129.001033918 -129.001033918 Force two-norm initial, final = 0.365873 8.49539e-12 Force max component initial, final = 0.337005 6.63301e-12 Final line search alpha, max atom move = 1 6.63301e-12 Iterations, force evaluations = 1005 2010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3759 | 1.3759 | 1.3759 | 0.0 | 79.95 Neigh | 0.10039 | 0.10039 | 0.10039 | 0.0 | 5.83 Comm | 0.061649 | 0.061649 | 0.061649 | 0.0 | 3.58 Output | 0.00030208 | 0.00030208 | 0.00030208 | 0.0 | 0.02 Modify | 0.0013876 | 0.0013876 | 0.0013876 | 0.0 | 0.08 Other | | 0.1813 | | | 10.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48494 ave 48494 max 48494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48494 Ave neighs/atom = 418.052 Neighbor list builds = 90 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1142440 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1142440 -129.03419 -129.03419 -60.591584 36.604328 -49.015346 -169.36374 -129.03419 0 1142500 -129.03548 -129.03548 0.19914518 -0.64149558 10.210193 -8.9712615 -129.03548 0 1142600 -129.03554 -129.03554 -0.42690556 -1.0017797 -0.25539719 -0.023539745 -129.03554 0 1142700 -129.03554 -129.03554 0.44583786 0.2880858 0.86601953 0.18340824 -129.03554 0 1142800 -129.03554 -129.03554 0.034811925 0.015729377 0.027416045 0.061290355 -129.03554 0 1142885 -129.03554 -129.03554 0.0019407126 0.0018632113 0.0043996551 -0.00044072841 -129.03554 0 Loop time of 1.07629 on 1 procs for 445 steps with 116 atoms 74.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.034187668 -129.035539041 -129.035539041 Force two-norm initial, final = 0.514073 2.02517e-05 Force max component initial, final = 0.473826 1.23068e-05 Final line search alpha, max atom move = 1 1.23068e-05 Iterations, force evaluations = 445 890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7971 | 0.7971 | 0.7971 | 0.0 | 74.06 Neigh | 0.13716 | 0.13716 | 0.13716 | 0.0 | 12.74 Comm | 0.049473 | 0.049473 | 0.049473 | 0.0 | 4.60 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.01 Modify | 0.00063467 | 0.00063467 | 0.00063467 | 0.0 | 0.06 Other | | 0.0918 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48510 ave 48510 max 48510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48510 Ave neighs/atom = 418.19 Neighbor list builds = 124 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1142885 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1142885 -129.07667 -129.07667 -75.848318 47.270182 -64.585841 -210.22929 -129.07667 0 1142900 -129.0784 -129.0784 3.4727596 2.9062159 6.9244925 0.58757037 -129.0784 0 1143000 -129.07875 -129.07875 7.5086054 -5.2061681 19.079054 8.6529305 -129.07875 0 1143100 -129.07878 -129.07878 -0.012369956 -0.21718168 0.17703503 0.0030367883 -129.07878 0 1143200 -129.07878 -129.07878 0.15085106 0.65766364 -0.12884458 -0.076265887 -129.07878 0 1143300 -129.07878 -129.07878 -0.041832067 -0.061641649 -0.037731708 -0.026122843 -129.07878 0 1143400 -129.07878 -129.07878 -0.00032819285 0.0016717275 -0.038440932 0.035784625 -129.07878 0 1143500 -129.07878 -129.07878 0.0040464923 0.0034705497 -8.0791613e-05 0.0087497189 -129.07878 0 1143600 -129.07878 -129.07878 0.0064691811 0.010596151 0.0022245327 0.0065868596 -129.07878 0 1143700 -129.07878 -129.07878 -0.00020663207 -8.7611538e-05 -9.3829964e-05 -0.00043845471 -129.07878 0 1143800 -129.07878 -129.07878 -3.8825186e-06 -2.3767412e-06 -7.4588839e-06 -1.8119307e-06 -129.07878 0 1143900 -129.07878 -129.07878 -1.0480913e-07 -4.9804908e-07 2.0576052e-07 -2.2138814e-08 -129.07878 0 1143957 -129.07878 -129.07878 6.3077085e-08 -9.285988e-08 -9.4062095e-08 3.7615323e-07 -129.07878 0 Loop time of 2.07483 on 1 procs for 1072 steps with 116 atoms 85.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.076670859 -129.078777972 -129.078777972 Force two-norm initial, final = 0.641887 1.12569e-09 Force max component initial, final = 0.588042 1.05219e-09 Final line search alpha, max atom move = 1 1.05219e-09 Iterations, force evaluations = 1072 2144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5268 | 1.5268 | 1.5268 | 0.0 | 73.59 Neigh | 0.248 | 0.248 | 0.248 | 0.0 | 11.95 Comm | 0.09783 | 0.09783 | 0.09783 | 0.0 | 4.72 Output | 0.00035119 | 0.00035119 | 0.00035119 | 0.0 | 0.02 Modify | 0.0014343 | 0.0014343 | 0.0014343 | 0.0 | 0.07 Other | | 0.2004 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48542 ave 48542 max 48542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48542 Ave neighs/atom = 418.466 Neighbor list builds = 144 Dangerous builds = 105 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1143957 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1143957 -129.12519 -129.12519 -85.473856 58.997056 -78.406671 -237.01195 -129.12519 0 1144000 -129.12776 -129.12776 -2.149996 3.3723345 -8.2844721 -1.5378505 -129.12776 0 1144100 -129.12788 -129.12788 0.22954922 -1.0291299 8.9388596 -7.221082 -129.12788 0 1144200 -129.12789 -129.12789 -0.022600711 0.0061247049 -0.029726479 -0.044200358 -129.12789 0 1144300 -129.12789 -129.12789 -0.018545873 -0.032761052 0.0048760615 -0.027752627 -129.12789 0 1144400 -129.12789 -129.12789 0.0064702848 0.0092482849 0.013499091 -0.0033365213 -129.12789 0 1144418 -129.12789 -129.12789 -0.0057568912 -0.0041280666 -0.0072773672 -0.0058652398 -129.12789 0 Loop time of 0.89365 on 1 procs for 461 steps with 116 atoms 94.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.12518845 -129.127886944 -129.127886944 Force two-norm initial, final = 0.731462 2.98995e-05 Force max component initial, final = 0.662798 2.0347e-05 Final line search alpha, max atom move = 1 2.0347e-05 Iterations, force evaluations = 461 922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61657 | 0.61657 | 0.61657 | 0.0 | 68.99 Neigh | 0.14462 | 0.14462 | 0.14462 | 0.0 | 16.18 Comm | 0.051913 | 0.051913 | 0.051913 | 0.0 | 5.81 Output | 0.00012159 | 0.00012159 | 0.00012159 | 0.0 | 0.01 Modify | 0.00066638 | 0.00066638 | 0.00066638 | 0.0 | 0.07 Other | | 0.07976 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48534 ave 48534 max 48534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48534 Ave neighs/atom = 418.397 Neighbor list builds = 140 Dangerous builds = 99 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1144418 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1144418 -129.17502 -129.17502 -84.001932 73.364664 -90.73901 -234.63145 -129.17502 0 1144500 -129.17776 -129.17776 1.2540532 2.9277684 -0.0042721205 0.83866342 -129.17776 0 1144600 -129.1778 -129.1778 0.49272432 0.77017274 -0.86019453 1.5681948 -129.1778 0 1144700 -129.1778 -129.1778 -0.10978563 -0.22575029 -0.25710091 0.1534943 -129.1778 0 1144800 -129.1778 -129.1778 -0.0056932407 -0.02322105 0.032678949 -0.026537621 -129.1778 0 1144900 -129.1778 -129.1778 -0.025736498 -0.03856761 -0.013109347 -0.025532537 -129.1778 0 1145000 -129.1778 -129.1778 -0.0011908931 -0.0020129468 0.0018630976 -0.00342283 -129.1778 0 1145044 -129.1778 -129.1778 -0.00040153424 0.0022220722 -0.0014147329 -0.002011942 -129.1778 0 Loop time of 1.30789 on 1 procs for 626 steps with 116 atoms 82.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.175021986 -129.177804111 -129.177804111 Force two-norm initial, final = 0.746765 9.81661e-06 Force max component initial, final = 0.655966 6.20959e-06 Final line search alpha, max atom move = 1 6.20959e-06 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97227 | 0.97227 | 0.97227 | 0.0 | 74.34 Neigh | 0.15043 | 0.15043 | 0.15043 | 0.0 | 11.50 Comm | 0.059905 | 0.059905 | 0.059905 | 0.0 | 4.58 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.01 Modify | 0.00086784 | 0.00086784 | 0.00086784 | 0.0 | 0.07 Other | | 0.1243 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48542 ave 48542 max 48542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48542 Ave neighs/atom = 418.466 Neighbor list builds = 106 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1145044 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1145044 -129.21837 -129.21837 -71.755086 85.312936 -100.04068 -200.53752 -129.21837 0 1145100 -129.22029 -129.22029 15.456867 18.008866 2.5189266 25.842809 -129.22029 0 1145200 -129.22041 -129.22041 -4.4779451 -4.8750303 0.71124579 -9.2700508 -129.22041 0 1145300 -129.22042 -129.22042 -0.1675794 -0.19736445 -0.042117417 -0.26325634 -129.22042 0 1145400 -129.22042 -129.22042 0.46666828 0.68771478 0.47068113 0.24160894 -129.22042 0 1145500 -129.22042 -129.22042 -0.0097482722 -0.0041388255 0.001774109 -0.0268801 -129.22042 0 1145600 -129.22042 -129.22042 -0.0065811279 -0.0018615128 -0.0037746893 -0.014107182 -129.22042 0 1145700 -129.22042 -129.22042 1.3084063e-05 1.3937595e-05 1.551459e-05 9.8000047e-06 -129.22042 0 1145800 -129.22042 -129.22042 -1.8443521e-08 1.3730799e-08 2.9749409e-09 -7.2036302e-08 -129.22042 0 1145875 -129.22042 -129.22042 5.4040834e-09 2.0982062e-09 8.5794643e-09 5.5345798e-09 -129.22042 0 Loop time of 1.4516 on 1 procs for 831 steps with 116 atoms 96.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.218368199 -129.220417515 -129.220417515 Force two-norm initial, final = 0.681723 3.12603e-11 Force max component initial, final = 0.5605 2.39781e-11 Final line search alpha, max atom move = 1 2.39781e-11 Iterations, force evaluations = 831 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0848 | 1.0848 | 1.0848 | 0.0 | 74.73 Neigh | 0.17217 | 0.17217 | 0.17217 | 0.0 | 11.86 Comm | 0.056854 | 0.056854 | 0.056854 | 0.0 | 3.92 Output | 0.0002172 | 0.0002172 | 0.0002172 | 0.0 | 0.01 Modify | 0.0010653 | 0.0010653 | 0.0010653 | 0.0 | 0.07 Other | | 0.1365 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48598 ave 48598 max 48598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48598 Ave neighs/atom = 418.948 Neighbor list builds = 168 Dangerous builds = 98 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1145875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1145875 -129.24409 -129.24409 -40.490751 98.193016 -102.36893 -117.29634 -129.24409 0 1145900 -129.24476 -129.24476 -1.3598004 0.89681913 -2.895703 -2.0805173 -129.24476 0 1146000 -129.24483 -129.24483 -1.7457483 -1.4134957 -1.4385297 -2.3852196 -129.24483 0 1146100 -129.24483 -129.24483 -0.11085039 0.039953175 0.041837841 -0.41434217 -129.24483 0 1146200 -129.24483 -129.24483 0.00092226334 0.0023611573 0.0045072785 -0.0041016458 -129.24483 0 1146300 -129.24483 -129.24483 -9.5926422e-05 -0.0013763325 -0.001065966 0.0021545192 -129.24483 0 1146400 -129.24483 -129.24483 -7.9165997e-08 -2.7673978e-06 2.2771372e-06 2.5276262e-07 -129.24483 0 1146500 -129.24483 -129.24483 -2.9991871e-08 9.7689186e-09 -9.0392298e-08 -9.3522329e-09 -129.24483 0 1146600 -129.24483 -129.24483 8.9301635e-09 3.1857064e-09 3.9650865e-08 -1.6046081e-08 -129.24483 0 1146612 -129.24483 -129.24483 1.3709548e-09 -2.5483508e-09 1.8428483e-08 -1.1767268e-08 -129.24483 0 Loop time of 1.34057 on 1 procs for 737 steps with 116 atoms 87.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.24408984 -129.244831487 -129.244831487 Force two-norm initial, final = 0.519569 6.24582e-11 Force max component initial, final = 0.327772 5.15003e-11 Final line search alpha, max atom move = 1 5.15003e-11 Iterations, force evaluations = 737 1474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0118 | 1.0118 | 1.0118 | 0.0 | 75.47 Neigh | 0.11694 | 0.11694 | 0.11694 | 0.0 | 8.72 Comm | 0.046543 | 0.046543 | 0.046543 | 0.0 | 3.47 Output | 0.00022125 | 0.00022125 | 0.00022125 | 0.0 | 0.02 Modify | 0.0010464 | 0.0010464 | 0.0010464 | 0.0 | 0.08 Other | | 0.164 | | | 12.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48595 ave 48595 max 48595 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48595 Ave neighs/atom = 418.922 Neighbor list builds = 80 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1146612 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1146612 -129.24 -129.24 9.3957426 104.46145 -96.835665 20.561442 -129.24 0 1146700 -129.24007 -129.24007 0.39878826 0.55976971 0.4889552 0.14763988 -129.24007 0 1146800 -129.24007 -129.24007 -0.10699533 -0.23634133 0.028354661 -0.11299931 -129.24007 0 1146900 -129.24007 -129.24007 -0.080576479 0.073359557 -0.35175987 0.036670879 -129.24007 0 1147000 -129.24007 -129.24007 0.1201489 0.068812639 0.1309239 0.16071015 -129.24007 0 1147100 -129.24007 -129.24007 0.0035259912 0.010573289 -0.0058004139 0.0058050986 -129.24007 0 1147200 -129.24007 -129.24007 0.00013245543 -0.00013462219 -0.00019993417 0.00073192265 -129.24007 0 1147300 -129.24007 -129.24007 9.7790738e-05 8.9749775e-05 0.00014245282 6.1169621e-05 -129.24007 0 1147389 -129.24007 -129.24007 -1.3666833e-08 -3.5671168e-08 8.7184594e-09 -1.404779e-08 -129.24007 0 Loop time of 1.68657 on 1 procs for 777 steps with 116 atoms 65.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -129.239995075 -129.240072512 -129.240072512 Force two-norm initial, final = 0.402319 3.8116e-10 Force max component initial, final = 0.291872 9.96493e-11 Final line search alpha, max atom move = 0.5 4.98247e-11 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.411 | 1.411 | 1.411 | 0.0 | 83.66 Neigh | 0.053696 | 0.053696 | 0.053696 | 0.0 | 3.18 Comm | 0.041942 | 0.041942 | 0.041942 | 0.0 | 2.49 Output | 0.00024104 | 0.00024104 | 0.00024104 | 0.0 | 0.01 Modify | 0.0010123 | 0.0010123 | 0.0010123 | 0.0 | 0.06 Other | | 0.1787 | | | 10.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48531 ave 48531 max 48531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48531 Ave neighs/atom = 418.371 Neighbor list builds = 22 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1147389 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1147389 -129.19857 -129.19857 74.893537 103.19688 -81.150197 202.63393 -129.19857 0 1147400 -129.20001 -129.20001 37.979032 97.944226 -34.117775 50.110646 -129.20001 0 1147500 -129.20041 -129.20041 -0.81766085 -0.39057806 -1.2826255 -0.779779 -129.20041 0 1147600 -129.20042 -129.20042 0.23803252 0.0447905 0.0031539255 0.66615315 -129.20042 0 1147700 -129.20042 -129.20042 0.14076516 0.15427618 0.080115446 0.18790385 -129.20042 0 1147800 -129.20042 -129.20042 -0.13085675 -0.094970821 -0.17920735 -0.11839207 -129.20042 0 1147900 -129.20042 -129.20042 0.023695263 0.16456504 -0.089595424 -0.0038838237 -129.20042 0 1148000 -129.20042 -129.20042 0.00045757538 0.0020005942 -0.0028699704 0.0022421024 -129.20042 0 1148100 -129.20042 -129.20042 -4.3249447e-05 -1.3139744e-05 -3.7056965e-05 -7.9551632e-05 -129.20042 0 1148200 -129.20042 -129.20042 -5.5971777e-06 -4.8498696e-06 -7.104556e-06 -4.8371076e-06 -129.20042 0 1148300 -129.20042 -129.20042 3.6489377e-09 -6.538642e-09 -4.078885e-09 2.156434e-08 -129.20042 0 1148322 -129.20042 -129.20042 -2.0440475e-08 -2.4738506e-08 -3.8590878e-08 2.0079588e-09 -129.20042 0 Loop time of 2.1451 on 1 procs for 933 steps with 116 atoms 66.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.198568288 -129.200423294 -129.200423294 Force two-norm initial, final = 0.686134 1.29334e-10 Force max component initial, final = 0.566186 1.07869e-10 Final line search alpha, max atom move = 1 1.07869e-10 Iterations, force evaluations = 933 1866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7047 | 1.7047 | 1.7047 | 0.0 | 79.47 Neigh | 0.14672 | 0.14672 | 0.14672 | 0.0 | 6.84 Comm | 0.091623 | 0.091623 | 0.091623 | 0.0 | 4.27 Output | 0.00025821 | 0.00025821 | 0.00025821 | 0.0 | 0.01 Modify | 0.0011959 | 0.0011959 | 0.0011959 | 0.0 | 0.06 Other | | 0.2006 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48563 ave 48563 max 48563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48563 Ave neighs/atom = 418.647 Neighbor list builds = 84 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1148322 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1148322 -129.12311 -129.12311 136.02334 89.225229 -60.181085 379.02587 -129.12311 0 1148400 -129.12907 -129.12907 -36.096957 -41.184633 -46.596112 -20.510125 -129.12907 0 1148500 -129.12921 -129.12921 1.1378565 -0.64291226 5.760109 -1.7036271 -129.12921 0 1148600 -129.12922 -129.12922 0.24767113 0.068180238 0.079722702 0.59511046 -129.12922 0 1148700 -129.12922 -129.12922 0.024860385 0.026678615 0.049922707 -0.0020201673 -129.12922 0 1148800 -129.12922 -129.12922 -0.0030596586 -0.0017878369 0.0036847967 -0.011075936 -129.12922 0 1148900 -129.12922 -129.12922 -7.4253956e-05 -0.001092061 0.0039154749 -0.0030461758 -129.12922 0 1149000 -129.12922 -129.12922 0.00047241176 0.0011805232 0.0011299663 -0.00089325426 -129.12922 0 1149097 -129.12922 -129.12922 -3.4230521e-07 1.0493627e-06 -1.4608367e-06 -6.1544158e-07 -129.12922 0 Loop time of 1.96721 on 1 procs for 775 steps with 116 atoms 67.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -129.123105853 -129.129221223 -129.129221223 Force two-norm initial, final = 1.12627 2.74744e-08 Force max component initial, final = 1.05927 5.05205e-09 Final line search alpha, max atom move = 0.5 2.52603e-09 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5561 | 1.5561 | 1.5561 | 0.0 | 79.10 Neigh | 0.18403 | 0.18403 | 0.18403 | 0.0 | 9.35 Comm | 0.078818 | 0.078818 | 0.078818 | 0.0 | 4.01 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.01 Modify | 0.0009954 | 0.0009954 | 0.0009954 | 0.0 | 0.05 Other | | 0.1471 | | | 7.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48563 ave 48563 max 48563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48563 Ave neighs/atom = 418.647 Neighbor list builds = 170 Dangerous builds = 117 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1149097 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1149097 -129.02628 -129.02628 183.18381 68.551876 -38.091173 519.09073 -129.02628 0 1149100 -129.02713 -129.02713 142.07448 76.676985 84.464009 265.08244 -129.02713 0 1149200 -129.03701 -129.03701 6.8406787 9.75262 7.2608904 3.5085257 -129.03701 0 1149300 -129.03707 -129.03707 -4.129172 -3.2607803 -4.432125 -4.6946107 -129.03707 0 1149400 -129.03707 -129.03707 0.51901015 0.46583913 0.64558636 0.44560497 -129.03707 0 1149500 -129.03708 -129.03708 0.0087253246 -0.14415886 0.2261322 -0.055797367 -129.03708 0 1149600 -129.03708 -129.03708 0.015048965 0.022433751 -0.0024841374 0.025197281 -129.03708 0 1149700 -129.03708 -129.03708 0.031093384 0.014664443 0.043207662 0.035408046 -129.03708 0 1149800 -129.03708 -129.03708 0.059260824 0.13245755 0.032536486 0.012788437 -129.03708 0 1149900 -129.03708 -129.03708 -0.0029367041 -0.003731625 -0.0022710077 -0.0028074795 -129.03708 0 1149952 -129.03708 -129.03708 0.001065034 0.00025118637 0.0014112801 0.0015326356 -129.03708 0 Loop time of 1.58038 on 1 procs for 855 steps with 116 atoms 83.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.026277691 -129.03707525 -129.03707525 Force two-norm initial, final = 1.50207 5.90893e-06 Force max component initial, final = 1.45123 4.28438e-06 Final line search alpha, max atom move = 1 4.28438e-06 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1794 | 1.1794 | 1.1794 | 0.0 | 74.63 Neigh | 0.17145 | 0.17145 | 0.17145 | 0.0 | 10.85 Comm | 0.053654 | 0.053654 | 0.053654 | 0.0 | 3.40 Output | 0.00024652 | 0.00024652 | 0.00024652 | 0.0 | 0.02 Modify | 0.0010314 | 0.0010314 | 0.0010314 | 0.0 | 0.07 Other | | 0.1746 | | | 11.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48507 ave 48507 max 48507 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48507 Ave neighs/atom = 418.164 Neighbor list builds = 150 Dangerous builds = 104 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1149952 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1149952 -128.92267 -128.92267 203.60993 39.917133 -21.397369 592.31001 -128.92267 0 1150000 -128.93538 -128.93538 -0.37988372 47.230406 1.964148 -50.334205 -128.93538 0 1150100 -128.93606 -128.93606 1.6935825 -1.4340676 3.8326299 2.6821852 -128.93606 0 1150200 -128.93613 -128.93613 -0.14716228 -0.19984119 -0.15214659 -0.089499047 -128.93613 0 1150300 -128.93614 -128.93614 0.054649867 -0.022805212 0.096628871 0.09012594 -128.93614 0 1150400 -128.93614 -128.93614 -0.014665652 -0.039057465 0.0042150508 -0.0091545431 -128.93614 0 1150500 -128.93614 -128.93614 -0.00053759219 -0.00042678043 -0.00082805099 -0.00035794514 -128.93614 0 1150600 -128.93614 -128.93614 -6.4478858e-06 -8.3702768e-06 2.4183415e-05 -3.5156796e-05 -128.93614 0 1150700 -128.93614 -128.93614 -1.0936434e-08 -4.6244073e-08 1.3869643e-08 -4.3487312e-10 -128.93614 0 1150800 -128.93614 -128.93614 -2.0305668e-09 -4.9364856e-09 -8.161547e-10 -3.3906e-10 -128.93614 0 1150864 -128.93614 -128.93614 -1.1598463e-08 -1.4923586e-08 -1.8250267e-08 -1.6215349e-09 -128.93614 0 Loop time of 1.34405 on 1 procs for 912 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.922666424 -128.936135085 -128.936135085 Force two-norm initial, final = 1.70019 6.63968e-11 Force max component initial, final = 1.65676 5.10762e-11 Final line search alpha, max atom move = 1 5.10762e-11 Iterations, force evaluations = 912 1824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0609 | 1.0609 | 1.0609 | 0.0 | 78.93 Neigh | 0.096212 | 0.096212 | 0.096212 | 0.0 | 7.16 Comm | 0.051713 | 0.051713 | 0.051713 | 0.0 | 3.85 Output | 0.00022006 | 0.00022006 | 0.00022006 | 0.0 | 0.02 Modify | 0.0010157 | 0.0010157 | 0.0010157 | 0.0 | 0.08 Other | | 0.134 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48483 ave 48483 max 48483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48483 Ave neighs/atom = 417.957 Neighbor list builds = 102 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1150864 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1150864 -128.82206 -128.82206 204.5251 14.128435 -9.3592701 608.80614 -128.82206 0 1150900 -128.83518 -128.83518 -4.7336095 -3.0022589 -5.9709878 -5.2275819 -128.83518 0 1151000 -128.83584 -128.83584 0.19905064 -2.1487731 0.79141965 1.9545054 -128.83584 0 1151100 -128.83589 -128.83589 0.52538491 0.23062063 1.3452771 0.00025699136 -128.83589 0 1151200 -128.8359 -128.8359 -0.074703444 -0.39527719 -0.39802277 0.56918962 -128.8359 0 1151300 -128.8359 -128.8359 0.11026898 0.18927939 -0.026590432 0.16811798 -128.8359 0 1151400 -128.8359 -128.8359 0.012099518 3.380624e-05 0.030987317 0.0052774299 -128.8359 0 1151500 -128.8359 -128.8359 0.00065058864 6.4370147e-05 0.00085997781 0.0010274179 -128.8359 0 1151600 -128.8359 -128.8359 -4.0682104e-06 0.00026992942 -0.00031814226 3.600821e-05 -128.8359 0 1151687 -128.8359 -128.8359 2.7359401e-08 1.1826908e-07 -9.0485841e-08 5.4294962e-08 -128.8359 0 Loop time of 2.10678 on 1 procs for 823 steps with 116 atoms 62.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.822063032 -128.835898902 -128.835898902 Force two-norm initial, final = 1.74307 4.45525e-10 Force max component initial, final = 1.70387 3.31239e-10 Final line search alpha, max atom move = 1 3.31239e-10 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6422 | 1.6422 | 1.6422 | 0.0 | 77.95 Neigh | 0.16005 | 0.16005 | 0.16005 | 0.0 | 7.60 Comm | 0.1148 | 0.1148 | 0.1148 | 0.0 | 5.45 Output | 0.00023127 | 0.00023127 | 0.00023127 | 0.0 | 0.01 Modify | 0.0010455 | 0.0010455 | 0.0010455 | 0.0 | 0.05 Other | | 0.1885 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48451 ave 48451 max 48451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48451 Ave neighs/atom = 417.681 Neighbor list builds = 169 Dangerous builds = 105 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1151687 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1151687 -128.72986 -128.72986 193.3285 -4.2146302 -2.4230111 586.62313 -128.72986 0 1151700 -128.74003 -128.74003 -14.031399 -12.674763 -14.24521 -15.174225 -128.74003 0 1151800 -128.74235 -128.74235 2.0540248 3.1589427 0.93453744 2.0685942 -128.74235 0 1151900 -128.74242 -128.74242 -0.85787198 -1.4414369 -0.47625488 -0.65592416 -128.74242 0 1152000 -128.74242 -128.74242 -0.011365514 -0.052634084 -0.026538777 0.045076319 -128.74242 0 1152100 -128.74243 -128.74243 -0.03641174 -0.061470215 -0.034962854 -0.012802152 -128.74243 0 1152200 -128.74243 -128.74243 -0.018202779 -0.040628114 -0.024529418 0.010549196 -128.74243 0 1152300 -128.74243 -128.74243 -0.0047158513 -0.0046556634 0.0015056048 -0.010997495 -128.74243 0 1152305 -128.74243 -128.74243 0.011748115 0.0030714061 0.031532912 0.00064002567 -128.74243 0 Loop time of 1.48692 on 1 procs for 618 steps with 116 atoms 71.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.729856993 -128.742425572 -128.742425572 Force two-norm initial, final = 1.67849 9.99965e-05 Force max component initial, final = 1.64278 8.8351e-05 Final line search alpha, max atom move = 1 8.8351e-05 Iterations, force evaluations = 618 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0152 | 1.0152 | 1.0152 | 0.0 | 68.28 Neigh | 0.3239 | 0.3239 | 0.3239 | 0.0 | 21.78 Comm | 0.04352 | 0.04352 | 0.04352 | 0.0 | 2.93 Output | 0.00021505 | 0.00021505 | 0.00021505 | 0.0 | 0.01 Modify | 0.00085449 | 0.00085449 | 0.00085449 | 0.0 | 0.06 Other | | 0.1032 | | | 6.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48411 ave 48411 max 48411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48411 Ave neighs/atom = 417.336 Neighbor list builds = 148 Dangerous builds = 103 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1152305 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1152305 -128.64817 -128.64817 173.75341 -14.605988 0.87842591 534.98778 -128.64817 0 1152400 -128.65853 -128.65853 -9.0922396 -10.900443 -7.9930055 -8.3832707 -128.65853 0 1152500 -128.65864 -128.65864 -0.2846483 -0.15316756 -0.35252425 -0.34825308 -128.65864 0 1152600 -128.65864 -128.65864 0.17608121 0.18983414 0.077692676 0.26071682 -128.65864 0 1152700 -128.65864 -128.65864 0.032064673 0.053599413 0.011702704 0.030891902 -128.65864 0 1152800 -128.65864 -128.65864 0.00060247686 0.00058504473 0.00082733571 0.00039505013 -128.65864 0 1152888 -128.65864 -128.65864 2.5417884e-08 2.1249742e-07 1.9678031e-07 -3.3302408e-07 -128.65864 0 Loop time of 1.18537 on 1 procs for 583 steps with 116 atoms 78.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.64817128 -128.658641525 -128.658641525 Force two-norm initial, final = 1.53136 1.68514e-09 Force max component initial, final = 1.49906 9.33122e-10 Final line search alpha, max atom move = 1 9.33122e-10 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92341 | 0.92341 | 0.92341 | 0.0 | 77.90 Neigh | 0.10933 | 0.10933 | 0.10933 | 0.0 | 9.22 Comm | 0.049274 | 0.049274 | 0.049274 | 0.0 | 4.16 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.01 Modify | 0.00064158 | 0.00064158 | 0.00064158 | 0.0 | 0.05 Other | | 0.1026 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48383 ave 48383 max 48383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48383 Ave neighs/atom = 417.095 Neighbor list builds = 116 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1152888 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1152888 -128.67454 -128.67454 -30.632584 -7.2576967 8.7036378 -93.343692 -128.67454 0 1152900 -128.67485 -128.67485 2.3293037 4.1680385 2.7971587 0.02271383 -128.67485 0 1153000 -128.67491 -128.67491 2.1782606 4.1725966 0.13656035 2.225625 -128.67491 0 1153100 -128.67492 -128.67492 -0.26569029 -0.36326144 -0.2492929 -0.18451652 -128.67492 0 1153200 -128.67492 -128.67492 -0.062439016 -0.1338881 -0.07121297 0.017784017 -128.67492 0 1153300 -128.67492 -128.67492 0.036821781 0.0058772691 0.082366117 0.022221958 -128.67492 0 1153400 -128.67492 -128.67492 0.00096512523 0.00033142299 0.00058699449 0.0019769582 -128.67492 0 1153500 -128.67492 -128.67492 1.150399e-05 1.4857034e-06 3.5458722e-05 -2.4324562e-06 -128.67492 0 1153600 -128.67492 -128.67492 -1.7483108e-08 -3.8060372e-08 8.8257046e-09 -2.3214656e-08 -128.67492 0 1153684 -128.67492 -128.67492 -7.9215944e-09 -1.234822e-09 -1.6553504e-08 -5.976457e-09 -128.67492 0 Loop time of 1.36524 on 1 procs for 796 steps with 116 atoms 85.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.674542408 -128.674916119 -128.674916119 Force two-norm initial, final = 0.268941 4.99924e-11 Force max component initial, final = 0.261698 4.64038e-11 Final line search alpha, max atom move = 1 4.64038e-11 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0995 | 1.0995 | 1.0995 | 0.0 | 80.54 Neigh | 0.075908 | 0.075908 | 0.075908 | 0.0 | 5.56 Comm | 0.044942 | 0.044942 | 0.044942 | 0.0 | 3.29 Output | 0.00021625 | 0.00021625 | 0.00021625 | 0.0 | 0.02 Modify | 0.00095677 | 0.00095677 | 0.00095677 | 0.0 | 0.07 Other | | 0.1437 | | | 10.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48359 ave 48359 max 48359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48359 Ave neighs/atom = 416.888 Neighbor list builds = 82 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1153684 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1153684 -128.59399 -128.59399 152.97782 -18.93021 5.9086703 471.955 -128.59399 0 1153700 -128.60068 -128.60068 -121.54787 -159.03032 -189.9122 -15.701077 -128.60068 0 1153800 -128.6021 -128.6021 0.095747946 -2.5355316 2.7368455 0.08592997 -128.6021 0 1153900 -128.60212 -128.60212 -0.444148 0.18459336 -0.57396582 -0.94307153 -128.60212 0 1154000 -128.60212 -128.60212 -0.1908552 -0.10962224 -0.39454947 -0.068393884 -128.60212 0 1154100 -128.60213 -128.60213 0.28273953 -0.022478788 1.2131055 -0.34240816 -128.60213 0 1154200 -128.60213 -128.60213 -0.0044360826 -0.063935716 0.030164266 0.020463202 -128.60213 0 1154300 -128.60213 -128.60213 -0.022114147 -0.065567744 0.036112784 -0.03688748 -128.60213 0 1154400 -128.60213 -128.60213 0.0025226631 0.020783361 -0.015293757 0.0020783852 -128.60213 0 1154421 -128.60213 -128.60213 0.0013328963 -0.00078716675 8.0630609e-05 0.004705225 -128.60213 0 Loop time of 1.79215 on 1 procs for 737 steps with 116 atoms 77.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.593985104 -128.602125353 -128.602125353 Force two-norm initial, final = 1.35136 2.21813e-05 Force max component initial, final = 1.32302 1.31899e-05 Final line search alpha, max atom move = 1 1.31899e-05 Iterations, force evaluations = 737 1474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3264 | 1.3264 | 1.3264 | 0.0 | 74.01 Neigh | 0.26584 | 0.26584 | 0.26584 | 0.0 | 14.83 Comm | 0.05575 | 0.05575 | 0.05575 | 0.0 | 3.11 Output | 0.00024009 | 0.00024009 | 0.00024009 | 0.0 | 0.01 Modify | 0.0010498 | 0.0010498 | 0.0010498 | 0.0 | 0.06 Other | | 0.1429 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48375 ave 48375 max 48375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48375 Ave neighs/atom = 417.026 Neighbor list builds = 152 Dangerous builds = 98 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1154421 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1154421 -128.53426 -128.53426 127.61187 -26.175448 5.7337443 403.27732 -128.53426 0 1154500 -128.54016 -128.54016 -16.612101 -22.84683 -21.105358 -5.8841142 -128.54016 0 1154600 -128.54028 -128.54028 -1.0856062 -1.4316699 -1.4954453 -0.32970339 -128.54028 0 1154700 -128.54028 -128.54028 0.21890875 0.4339749 0.40504044 -0.1822891 -128.54028 0 1154800 -128.54028 -128.54028 0.25947229 0.37210367 0.062980953 0.34333224 -128.54028 0 1154900 -128.54028 -128.54028 0.017153624 0.025356532 0.01481374 0.011290599 -128.54028 0 1155000 -128.54028 -128.54028 -0.00021493679 0.002527627 -0.0049581327 0.0017856952 -128.54028 0 1155100 -128.54028 -128.54028 -1.0511482e-05 -7.8042182e-06 -1.2818145e-05 -1.0912082e-05 -128.54028 0 1155102 -128.54028 -128.54028 1.7744045e-07 -2.4322882e-05 3.0976069e-05 -6.1208655e-06 -128.54028 0 Loop time of 1.49487 on 1 procs for 681 steps with 116 atoms 73.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.534264612 -128.540284971 -128.540284971 Force two-norm initial, final = 1.1564 1.14831e-07 Force max component initial, final = 1.13107 8.6912e-08 Final line search alpha, max atom move = 1 8.6912e-08 Iterations, force evaluations = 681 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0734 | 1.0734 | 1.0734 | 0.0 | 71.81 Neigh | 0.13756 | 0.13756 | 0.13756 | 0.0 | 9.20 Comm | 0.056593 | 0.056593 | 0.056593 | 0.0 | 3.79 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.01 Modify | 0.00088882 | 0.00088882 | 0.00088882 | 0.0 | 0.06 Other | | 0.2262 | | | 15.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48279 ave 48279 max 48279 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48279 Ave neighs/atom = 416.198 Neighbor list builds = 116 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1155102 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1155102 -128.48502 -128.48502 106.51747 -23.687994 6.1688357 337.07157 -128.48502 0 1155200 -128.48919 -128.48919 -4.0189627 -5.5742044 -1.3367043 -5.1459792 -128.48919 0 1155300 -128.48924 -128.48924 -3.6637901 -1.3975721 -0.98160834 -8.6121899 -128.48924 0 1155400 -128.48925 -128.48925 -0.65249815 0.28113625 -1.7725354 -0.46609533 -128.48925 0 1155500 -128.48925 -128.48925 0.13639541 0.39099252 -0.29907344 0.31726715 -128.48925 0 1155600 -128.48925 -128.48925 0.013563171 0.039763899 0.0058194323 -0.0048938187 -128.48925 0 1155700 -128.48925 -128.48925 0.0075584008 0.014757083 0.0042508402 0.0036672794 -128.48925 0 1155800 -128.48925 -128.48925 0.024166136 0.035046503 0.03306847 0.0043834356 -128.48925 0 1155900 -128.48925 -128.48925 0.00013727794 -0.00072639712 0.0027055297 -0.0015672987 -128.48925 0 1155997 -128.48925 -128.48925 -0.00022967882 -0.0052523996 0.0027525778 0.0018107853 -128.48925 0 Loop time of 1.58555 on 1 procs for 895 steps with 116 atoms 86.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.485023885 -128.489247852 -128.489247852 Force two-norm initial, final = 0.966833 1.8423e-05 Force max component initial, final = 0.945795 1.47439e-05 Final line search alpha, max atom move = 1 1.47439e-05 Iterations, force evaluations = 895 1790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.151 | 1.151 | 1.151 | 0.0 | 72.59 Neigh | 0.24304 | 0.24304 | 0.24304 | 0.0 | 15.33 Comm | 0.059544 | 0.059544 | 0.059544 | 0.0 | 3.76 Output | 0.00020885 | 0.00020885 | 0.00020885 | 0.0 | 0.01 Modify | 0.0010929 | 0.0010929 | 0.0010929 | 0.0 | 0.07 Other | | 0.1307 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48223 ave 48223 max 48223 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48223 Ave neighs/atom = 415.716 Neighbor list builds = 170 Dangerous builds = 114 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1155997 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1155997 -128.44582 -128.44582 82.47128 -23.007116 3.4747406 266.94622 -128.44582 0 1156000 -128.44603 -128.44603 57.692249 30.294443 22.946595 119.83571 -128.44603 0 1156100 -128.4485 -128.4485 -28.635925 -51.093732 -40.380084 5.5660418 -128.4485 0 1156200 -128.44854 -128.44854 0.46907384 0.023630097 0.98649344 0.397098 -128.44854 0 1156300 -128.44854 -128.44854 0.29465802 0.51369805 0.27236034 0.09791567 -128.44854 0 1156400 -128.44854 -128.44854 -0.022701512 0.013071074 -0.03942485 -0.04175076 -128.44854 0 1156500 -128.44854 -128.44854 -0.00015048648 -0.036790876 -0.022467941 0.058807357 -128.44854 0 1156600 -128.44854 -128.44854 0.01511218 0.018370563 0.021015746 0.0059502298 -128.44854 0 1156700 -128.44854 -128.44854 0.019879182 0.023692631 0.011237483 0.024707431 -128.44854 0 1156800 -128.44854 -128.44854 2.8461475e-06 -7.793893e-07 -7.148281e-07 1.003266e-05 -128.44854 0 1156900 -128.44854 -128.44854 3.4846445e-09 3.9963618e-09 6.7779163e-08 -6.1321592e-08 -128.44854 0 1156936 -128.44854 -128.44854 -5.3319733e-09 -3.4502664e-08 -6.0052748e-08 7.8559492e-08 -128.44854 0 Loop time of 2.09008 on 1 procs for 939 steps with 116 atoms 76.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.445816276 -128.448536736 -128.448536736 Force two-norm initial, final = 0.766796 3.01902e-10 Force max component initial, final = 0.749311 2.20515e-10 Final line search alpha, max atom move = 1 2.20515e-10 Iterations, force evaluations = 939 1878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6835 | 1.6835 | 1.6835 | 0.0 | 80.55 Neigh | 0.1131 | 0.1131 | 0.1131 | 0.0 | 5.41 Comm | 0.093567 | 0.093567 | 0.093567 | 0.0 | 4.48 Output | 0.0002811 | 0.0002811 | 0.0002811 | 0.0 | 0.01 Modify | 0.0013263 | 0.0013263 | 0.0013263 | 0.0 | 0.06 Other | | 0.1983 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48183 ave 48183 max 48183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48183 Ave neighs/atom = 415.371 Neighbor list builds = 114 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1156936 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1156936 -128.41621 -128.41621 60.868927 -20.267949 2.3717719 200.50296 -128.41621 0 1157000 -128.41772 -128.41772 -2.0470931 -10.494848 -0.26299247 4.6165613 -128.41772 0 1157100 -128.41777 -128.41777 -0.80496392 -0.93169122 -4.0780735 2.5948729 -128.41777 0 1157200 -128.41778 -128.41778 0.98392935 1.8763791 1.6725486 -0.59713965 -128.41778 0 1157300 -128.41778 -128.41778 0.25825883 0.092945515 0.41797865 0.26385234 -128.41778 0 1157400 -128.41778 -128.41778 0.14462661 0.35047232 0.21033446 -0.12692694 -128.41778 0 1157500 -128.41778 -128.41778 -0.051931885 0.0031230505 -0.047160454 -0.11175825 -128.41778 0 1157598 -128.41778 -128.41778 0.004501282 0.016225469 -0.018025885 0.015304262 -128.41778 0 Loop time of 1.71704 on 1 procs for 662 steps with 116 atoms 64.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.416211836 -128.417776137 -128.417776137 Force two-norm initial, final = 0.576841 8.30778e-05 Force max component initial, final = 0.562978 5.0624e-05 Final line search alpha, max atom move = 1 5.0624e-05 Iterations, force evaluations = 662 1324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1724 | 1.1724 | 1.1724 | 0.0 | 68.28 Neigh | 0.24518 | 0.24518 | 0.24518 | 0.0 | 14.28 Comm | 0.070369 | 0.070369 | 0.070369 | 0.0 | 4.10 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.01 Modify | 0.00088596 | 0.00088596 | 0.00088596 | 0.0 | 0.05 Other | | 0.2281 | | | 13.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48167 ave 48167 max 48167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48167 Ave neighs/atom = 415.233 Neighbor list builds = 136 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1157598 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1157598 -128.39576 -128.39576 42.924957 -13.643387 2.547007 139.87125 -128.39576 0 1157600 -128.3958 -128.3958 -0.76369783 6.8226409 6.4961031 -15.609838 -128.3958 0 1157700 -128.3965 -128.3965 -2.9920188 -2.9956075 -2.6208542 -3.3595946 -128.3965 0 1157800 -128.39652 -128.39652 0.062809378 0.014555992 -0.065235831 0.23910797 -128.39652 0 1157900 -128.39652 -128.39652 -0.017808189 -0.064164709 -0.003808768 0.014548909 -128.39652 0 1158000 -128.39652 -128.39652 1.3694986e-05 0.0025862945 -0.0032263134 0.00068110389 -128.39652 0 1158099 -128.39652 -128.39652 0.00074553234 0.00094726826 0.00085907011 0.00043025864 -128.39652 0 Loop time of 0.789754 on 1 procs for 501 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.395759183 -128.396520185 -128.396520185 Force two-norm initial, final = 0.402149 3.93735e-06 Force max component initial, final = 0.392825 2.66085e-06 Final line search alpha, max atom move = 1 2.66085e-06 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61487 | 0.61487 | 0.61487 | 0.0 | 77.86 Neigh | 0.064138 | 0.064138 | 0.064138 | 0.0 | 8.12 Comm | 0.03052 | 0.03052 | 0.03052 | 0.0 | 3.86 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.01 Modify | 0.00056219 | 0.00056219 | 0.00056219 | 0.0 | 0.07 Other | | 0.07955 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48167 ave 48167 max 48167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48167 Ave neighs/atom = 415.233 Neighbor list builds = 66 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1158099 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1158099 -128.38418 -128.38418 25.09608 -6.0823864 2.3703287 79.000299 -128.38418 0 1158100 -128.38419 -128.38419 -15.251596 -19.529701 -16.947936 -9.2771516 -128.38419 0 1158200 -128.38443 -128.38443 0.84554119 0.52386434 2.9407794 -0.92802015 -128.38443 0 1158300 -128.38443 -128.38443 0.034755977 0.10135867 0.075433492 -0.07252423 -128.38443 0 1158400 -128.38443 -128.38443 0.0071099853 -0.049521448 0.030177399 0.040674005 -128.38443 0 1158500 -128.38443 -128.38443 -0.0031593827 0.00042505539 -0.016021928 0.0061187242 -128.38443 0 1158600 -128.38443 -128.38443 0.033761406 0.025341012 0.053905875 0.022037331 -128.38443 0 1158700 -128.38443 -128.38443 0.00026936 0.00015774381 0.00031666579 0.00033367039 -128.38443 0 1158800 -128.38443 -128.38443 0.00014708723 -0.00025392874 0.00039203718 0.00030315325 -128.38443 0 1158900 -128.38443 -128.38443 -9.7753785e-09 -4.3355174e-08 -8.7592372e-09 2.2788276e-08 -128.38443 0 1158975 -128.38443 -128.38443 -3.3716609e-11 4.0105858e-11 1.5321781e-11 -1.5657747e-10 -128.38443 0 Loop time of 1.63046 on 1 procs for 876 steps with 116 atoms 80.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.384181722 -128.38442879 -128.38442879 Force two-norm initial, final = 0.226812 4.14263e-12 Force max component initial, final = 0.221907 8.56749e-13 Final line search alpha, max atom move = 1 8.56749e-13 Iterations, force evaluations = 876 1752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2636 | 1.2636 | 1.2636 | 0.0 | 77.50 Neigh | 0.12675 | 0.12675 | 0.12675 | 0.0 | 7.77 Comm | 0.080534 | 0.080534 | 0.080534 | 0.0 | 4.94 Output | 0.00025606 | 0.00025606 | 0.00025606 | 0.0 | 0.02 Modify | 0.0011425 | 0.0011425 | 0.0011425 | 0.0 | 0.07 Other | | 0.1581 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48191 ave 48191 max 48191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48191 Ave neighs/atom = 415.44 Neighbor list builds = 54 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1158975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1158975 -128.3814 -128.3814 6.4161507 -1.1262622 0.29756801 20.077146 -128.3814 0 1159000 -128.38142 -128.38142 0.57804949 2.0496526 -4.1494181 3.833914 -128.38142 0 1159100 -128.38142 -128.38142 0.026755658 -0.012947623 0.061094487 0.032120109 -128.38142 0 1159200 -128.38142 -128.38142 0.0088472278 0.0089704186 -0.073913821 0.091485086 -128.38142 0 1159300 -128.38142 -128.38142 0.00058009759 -0.00096544946 0.0023178958 0.00038784642 -128.38142 0 1159400 -128.38142 -128.38142 -2.3391731e-07 -1.5364313e-05 1.6067708e-05 -1.4051467e-06 -128.38142 0 1159500 -128.38142 -128.38142 1.8326258e-07 8.049032e-08 2.987828e-07 1.7051463e-07 -128.38142 0 1159563 -128.38142 -128.38142 -1.9174352e-10 1.4164297e-10 8.2709621e-10 -1.5439697e-09 -128.38142 0 Loop time of 0.911124 on 1 procs for 588 steps with 116 atoms 96.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.381403915 -128.381419792 -128.381419792 Force two-norm initial, final = 0.0575122 8.34952e-12 Force max component initial, final = 0.0564009 4.33734e-12 Final line search alpha, max atom move = 1 4.33734e-12 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72706 | 0.72706 | 0.72706 | 0.0 | 79.80 Neigh | 0.052191 | 0.052191 | 0.052191 | 0.0 | 5.73 Comm | 0.033419 | 0.033419 | 0.033419 | 0.0 | 3.67 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.02 Modify | 0.00072169 | 0.00072169 | 0.00072169 | 0.0 | 0.08 Other | | 0.09758 | | | 10.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48191 ave 48191 max 48191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48191 Ave neighs/atom = 415.44 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1159563 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1159563 -128.38737 -128.38737 -11.713361 2.9999122 -0.2662674 -37.873726 -128.38737 0 1159600 -128.38742 -128.38742 4.3974891 7.3541781 1.2595068 4.5787824 -128.38742 0 1159700 -128.38742 -128.38742 -0.033896839 -0.12786798 -0.0085481948 0.034725653 -128.38742 0 1159800 -128.38742 -128.38742 0.018086941 -0.0016857508 0.036804563 0.019142011 -128.38742 0 1159900 -128.38742 -128.38742 -0.00185336 -0.0073445454 0.0037678174 -0.001983352 -128.38742 0 1160000 -128.38742 -128.38742 0.0010194698 0.00076394448 0.00055478099 0.001739684 -128.38742 0 1160100 -128.38742 -128.38742 7.1936059e-08 1.1335173e-06 -4.5228918e-07 -4.6541996e-07 -128.38742 0 1160200 -128.38742 -128.38742 -7.8217928e-08 1.558609e-07 -3.1862808e-07 -7.1886606e-08 -128.38742 0 1160300 -128.38742 -128.38742 6.0972984e-09 3.7309921e-09 1.2901394e-08 1.6595089e-09 -128.38742 0 1160307 -128.38742 -128.38742 -2.5283988e-09 1.1088783e-10 -4.6484502e-09 -3.0476341e-09 -128.38742 0 Loop time of 1.22622 on 1 procs for 744 steps with 116 atoms 89.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.387366137 -128.387424748 -128.387424748 Force two-norm initial, final = 0.108705 1.917e-11 Force max component initial, final = 0.106398 1.30582e-11 Final line search alpha, max atom move = 1 1.30582e-11 Iterations, force evaluations = 744 1488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0274 | 1.0274 | 1.0274 | 0.0 | 83.78 Neigh | 0.037154 | 0.037154 | 0.037154 | 0.0 | 3.03 Comm | 0.042132 | 0.042132 | 0.042132 | 0.0 | 3.44 Output | 0.000211 | 0.000211 | 0.000211 | 0.0 | 0.02 Modify | 0.0010376 | 0.0010376 | 0.0010376 | 0.0 | 0.08 Other | | 0.1183 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48199 ave 48199 max 48199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48199 Ave neighs/atom = 415.509 Neighbor list builds = 38 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1160307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1160307 -128.40208 -128.40208 -29.056522 9.2255234 -2.4962253 -93.898864 -128.40208 0 1160400 -128.40244 -128.40244 -1.1611946 -6.2629136 -0.092192633 2.8715224 -128.40244 0 1160500 -128.40245 -128.40245 0.0040899868 0.026557993 -0.074922576 0.060634544 -128.40245 0 1160600 -128.40245 -128.40245 -0.0011814794 -0.0020704335 0.0026132324 -0.0040872371 -128.40245 0 1160700 -128.40245 -128.40245 8.8719831e-06 -0.0005659523 -0.00042404812 0.0010166164 -128.40245 0 1160800 -128.40245 -128.40245 -4.2759513e-08 -3.3682426e-08 -5.6088644e-08 -3.8507469e-08 -128.40245 0 1160900 -128.40245 -128.40245 -3.3516869e-09 1.4913949e-08 -5.627575e-09 -1.9341435e-08 -128.40245 0 1160927 -128.40245 -128.40245 -9.3954421e-10 1.2663028e-10 -5.2277331e-11 -2.8929856e-09 -128.40245 0 Loop time of 1.05935 on 1 procs for 620 steps with 116 atoms 91.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.402080744 -128.402448874 -128.402448874 Force two-norm initial, final = 0.270045 1.04249e-11 Force max component initial, final = 0.263776 8.12681e-12 Final line search alpha, max atom move = 1 8.12681e-12 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8455 | 0.8455 | 0.8455 | 0.0 | 79.81 Neigh | 0.065831 | 0.065831 | 0.065831 | 0.0 | 6.21 Comm | 0.037527 | 0.037527 | 0.037527 | 0.0 | 3.54 Output | 0.00017262 | 0.00017262 | 0.00017262 | 0.0 | 0.02 Modify | 0.00076222 | 0.00076222 | 0.00076222 | 0.0 | 0.07 Other | | 0.1096 | | | 10.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48199 ave 48199 max 48199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48199 Ave neighs/atom = 415.509 Neighbor list builds = 62 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1160927 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1160927 -128.42578 -128.42578 -45.837945 12.881796 -2.013341 -148.38229 -128.42578 0 1161000 -128.4267 -128.4267 0.68623565 0.84684706 0.60681202 0.60504787 -128.4267 0 1161100 -128.42672 -128.42672 0.84532821 0.73353183 1.6098853 0.19256748 -128.42672 0 1161200 -128.42672 -128.42672 -0.0564829 -0.086774676 0.02924441 -0.11191843 -128.42672 0 1161300 -128.42672 -128.42672 -0.010827551 -0.01808468 -0.016535179 0.0021372071 -128.42672 0 1161400 -128.42672 -128.42672 -0.0028234052 -0.0082772767 0.0019270983 -0.0021200371 -128.42672 0 1161439 -128.42672 -128.42672 0.0017440533 -0.0010494484 0.0043875621 0.0018940463 -128.42672 0 Loop time of 0.912904 on 1 procs for 512 steps with 116 atoms 92.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.425778923 -128.426719889 -128.426719889 Force two-norm initial, final = 0.426236 1.39342e-05 Force max component initial, final = 0.416779 1.23218e-05 Final line search alpha, max atom move = 1 1.23218e-05 Iterations, force evaluations = 512 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69743 | 0.69743 | 0.69743 | 0.0 | 76.40 Neigh | 0.096125 | 0.096125 | 0.096125 | 0.0 | 10.53 Comm | 0.034863 | 0.034863 | 0.034863 | 0.0 | 3.82 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.02 Modify | 0.0007143 | 0.0007143 | 0.0007143 | 0.0 | 0.08 Other | | 0.08363 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48199 ave 48199 max 48199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48199 Ave neighs/atom = 415.509 Neighbor list builds = 96 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1161439 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1161439 -128.45881 -128.45881 -63.296679 16.466609 -3.5478372 -202.80881 -128.45881 0 1161500 -128.46049 -128.46049 4.3147114 12.992405 3.6361403 -3.6844111 -128.46049 0 1161600 -128.4606 -128.4606 1.8071495 4.4516581 2.1865012 -1.2167108 -128.4606 0 1161700 -128.4606 -128.4606 -0.013364025 0.41315492 -0.17172767 -0.28151932 -128.4606 0 1161800 -128.4606 -128.4606 0.028082448 0.042307868 0.022467806 0.01947167 -128.4606 0 1161900 -128.4606 -128.4606 -0.067708814 -0.050958006 -0.16311856 0.010950121 -128.4606 0 1162000 -128.4606 -128.4606 -0.036433672 -0.0041466594 -0.048087065 -0.057067293 -128.4606 0 1162100 -128.4606 -128.4606 -0.01351368 -0.0060905432 -0.026959477 -0.0074910206 -128.4606 0 1162200 -128.4606 -128.4606 9.7342979e-05 8.4013913e-05 0.00029673239 -8.8717371e-05 -128.4606 0 1162300 -128.4606 -128.4606 -9.372361e-07 -8.2178881e-06 9.8598585e-06 -4.4536787e-06 -128.4606 0 1162400 -128.4606 -128.4606 -2.1859666e-08 -9.3602137e-08 1.0919044e-07 -8.1167306e-08 -128.4606 0 1162404 -128.4606 -128.4606 2.5204128e-07 6.6040727e-07 -3.8999124e-07 4.857078e-07 -128.4606 0 Loop time of 1.72692 on 1 procs for 965 steps with 116 atoms 88.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.458809433 -128.460598457 -128.460598457 Force two-norm initial, final = 0.582285 2.5978e-09 Force max component initial, final = 0.569547 1.8541e-09 Final line search alpha, max atom move = 1 1.8541e-09 Iterations, force evaluations = 965 1930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3773 | 1.3773 | 1.3773 | 0.0 | 79.76 Neigh | 0.13169 | 0.13169 | 0.13169 | 0.0 | 7.63 Comm | 0.060974 | 0.060974 | 0.060974 | 0.0 | 3.53 Output | 0.00029445 | 0.00029445 | 0.00029445 | 0.0 | 0.02 Modify | 0.0012496 | 0.0012496 | 0.0012496 | 0.0 | 0.07 Other | | 0.1554 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48199 ave 48199 max 48199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48199 Ave neighs/atom = 415.509 Neighbor list builds = 130 Dangerous builds = 97 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1162404 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1162404 -128.5016 -128.5016 -79.635877 19.737217 -4.0413108 -254.60354 -128.5016 0 1162500 -128.50445 -128.50445 9.154083 5.6983014 2.0617468 19.702201 -128.50445 0 1162600 -128.50451 -128.50451 0.57167066 0.30359786 0.60373154 0.80768259 -128.50451 0 1162700 -128.50451 -128.50451 -0.12783768 -0.26805995 -0.129938 0.014484906 -128.50451 0 1162800 -128.50451 -128.50451 0.016140272 0.40772737 0.06645858 -0.42576513 -128.50451 0 1162900 -128.50451 -128.50451 0.13206291 0.13386977 0.096926059 0.16539289 -128.50451 0 1163000 -128.50451 -128.50451 0.0019057751 -0.021444104 -0.011240122 0.038401551 -128.50451 0 1163100 -128.50451 -128.50451 -0.014918419 -0.021210946 -0.015491397 -0.0080529139 -128.50451 0 1163200 -128.50451 -128.50451 1.1655544e-05 0.00014192959 1.6310878e-05 -0.00012327383 -128.50451 0 1163292 -128.50451 -128.50451 3.1025331e-05 3.7031058e-05 2.6551485e-05 2.9493449e-05 -128.50451 0 Loop time of 1.65143 on 1 procs for 888 steps with 116 atoms 88.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.501603262 -128.504508079 -128.504508079 Force two-norm initial, final = 0.730866 1.54882e-07 Force max component initial, final = 0.714817 1.0393e-07 Final line search alpha, max atom move = 1 1.0393e-07 Iterations, force evaluations = 888 1776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2359 | 1.2359 | 1.2359 | 0.0 | 74.84 Neigh | 0.17674 | 0.17674 | 0.17674 | 0.0 | 10.70 Comm | 0.058779 | 0.058779 | 0.058779 | 0.0 | 3.56 Output | 0.00027323 | 0.00027323 | 0.00027323 | 0.0 | 0.02 Modify | 0.0012832 | 0.0012832 | 0.0012832 | 0.0 | 0.08 Other | | 0.1784 | | | 10.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48263 ave 48263 max 48263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48263 Ave neighs/atom = 416.06 Neighbor list builds = 146 Dangerous builds = 103 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1163292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1163292 -128.55465 -128.55465 -96.697082 20.841263 -4.9840208 -305.94849 -128.55465 0 1163300 -128.55748 -128.55748 9.3061112 -2.5918287 -1.8386183 32.348781 -128.55748 0 1163400 -128.55887 -128.55887 -0.47251358 -17.195691 10.972867 4.8052836 -128.55887 0 1163500 -128.55892 -128.55892 0.92450792 1.2305172 0.13892045 1.4040862 -128.55892 0 1163600 -128.55892 -128.55892 0.12306998 0.83638839 -0.19532011 -0.27185835 -128.55892 0 1163700 -128.55893 -128.55893 -0.032807473 0.030243939 -0.060634503 -0.068031856 -128.55893 0 1163800 -128.55893 -128.55893 0.028710369 0.014146658 0.050824742 0.021159705 -128.55893 0 1163900 -128.55893 -128.55893 -0.021314737 -0.1037923 0.017396525 0.022451569 -128.55893 0 1164000 -128.55893 -128.55893 -2.035184e-05 -7.3707858e-05 -0.00020919796 0.0002218503 -128.55893 0 1164095 -128.55893 -128.55893 3.1626036e-07 -4.1435852e-07 1.1329633e-06 2.3017635e-07 -128.55893 0 Loop time of 1.3417 on 1 procs for 803 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.55464526 -128.558925798 -128.558925798 Force two-norm initial, final = 0.877679 6.61529e-09 Force max component initial, final = 0.85869 3.17872e-09 Final line search alpha, max atom move = 1 3.17872e-09 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0102 | 1.0102 | 1.0102 | 0.0 | 75.30 Neigh | 0.14297 | 0.14297 | 0.14297 | 0.0 | 10.66 Comm | 0.052702 | 0.052702 | 0.052702 | 0.0 | 3.93 Output | 0.0002172 | 0.0002172 | 0.0002172 | 0.0 | 0.02 Modify | 0.00097609 | 0.00097609 | 0.00097609 | 0.0 | 0.07 Other | | 0.1346 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48327 ave 48327 max 48327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48327 Ave neighs/atom = 416.612 Neighbor list builds = 139 Dangerous builds = 100 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1164095 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1164095 -128.61825 -128.61825 -114.17288 19.262893 -5.0275323 -356.754 -128.61825 0 1164100 -128.62208 -128.62208 -86.579105 -22.555292 -23.437123 -213.7449 -128.62208 0 1164200 -128.62408 -128.62408 1.9676839 -19.021614 -7.17828 32.102946 -128.62408 0 1164300 -128.62417 -128.62417 1.1054063 2.4372003 1.7379879 -0.85896933 -128.62417 0 1164400 -128.62417 -128.62417 0.57567822 1.2233586 0.25849649 0.24517958 -128.62417 0 1164500 -128.62417 -128.62417 -0.06573385 0.012966406 -0.037353852 -0.1728141 -128.62417 0 1164600 -128.62417 -128.62417 -0.048057415 -0.22714887 -0.055520572 0.1384972 -128.62417 0 1164700 -128.62417 -128.62417 0.10135328 0.12725463 0.09026761 0.086537593 -128.62417 0 1164800 -128.62417 -128.62417 -0.03855907 -0.039345773 -0.039278513 -0.037052925 -128.62417 0 1164900 -128.62417 -128.62417 -0.0026700495 -0.00093245049 -0.016971973 0.0098942753 -128.62417 0 1165000 -128.62417 -128.62417 2.2261094e-05 1.4245722e-05 -9.2957414e-05 0.00014549497 -128.62417 0 1165024 -128.62417 -128.62417 0.00014516097 0.00025675584 -9.6518036e-05 0.0002752451 -128.62417 0 Loop time of 1.55229 on 1 procs for 929 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.618252815 -128.624169068 -128.624169068 Force two-norm initial, final = 1.02235 1.09469e-06 Force max component initial, final = 1.00089 7.7222e-07 Final line search alpha, max atom move = 1 7.7222e-07 Iterations, force evaluations = 929 1858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1806 | 1.1806 | 1.1806 | 0.0 | 76.06 Neigh | 0.14964 | 0.14964 | 0.14964 | 0.0 | 9.64 Comm | 0.062417 | 0.062417 | 0.062417 | 0.0 | 4.02 Output | 0.00029349 | 0.00029349 | 0.00029349 | 0.0 | 0.02 Modify | 0.001544 | 0.001544 | 0.001544 | 0.0 | 0.10 Other | | 0.1578 | | | 10.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48319 ave 48319 max 48319 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48319 Ave neighs/atom = 416.543 Neighbor list builds = 148 Dangerous builds = 108 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1165024 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1165024 -128.69257 -128.69257 -130.1273 14.932143 -3.4569566 -401.8571 -128.69257 0 1165100 -128.70013 -128.70013 5.7316192 4.1589757 7.363327 5.672555 -128.70013 0 1165200 -128.70028 -128.70028 -0.89198776 0.95964093 -0.059588172 -3.576016 -128.70028 0 1165300 -128.70028 -128.70028 0.22610847 0.14178055 0.037191904 0.49935295 -128.70028 0 1165400 -128.70028 -128.70028 -0.11533911 0.058063276 -0.095773596 -0.308307 -128.70028 0 1165500 -128.70028 -128.70028 0.028412222 0.028439134 0.037855029 0.018942504 -128.70028 0 1165600 -128.70028 -128.70028 0.0019937041 0.0037247492 0.0031584074 -0.00090204414 -128.70028 0 1165700 -128.70028 -128.70028 8.7687182e-05 -0.0001461984 -1.5398531e-05 0.00042465848 -128.70028 0 1165800 -128.70028 -128.70028 2.6827139e-09 -1.0854531e-08 -1.4360037e-08 3.326271e-08 -128.70028 0 1165841 -128.70028 -128.70028 6.2310725e-09 2.2833956e-08 2.8880204e-07 -2.9294277e-07 -128.70028 0 Loop time of 1.38424 on 1 procs for 817 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.692567965 -128.700283231 -128.700283231 Force two-norm initial, final = 1.15068 1.1595e-09 Force max component initial, final = 1.12691 8.21502e-10 Final line search alpha, max atom move = 1 8.21502e-10 Iterations, force evaluations = 817 1633 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0588 | 1.0588 | 1.0588 | 0.0 | 76.49 Neigh | 0.12758 | 0.12758 | 0.12758 | 0.0 | 9.22 Comm | 0.054425 | 0.054425 | 0.054425 | 0.0 | 3.93 Output | 0.00020647 | 0.00020647 | 0.00020647 | 0.0 | 0.01 Modify | 0.0011179 | 0.0011179 | 0.0011179 | 0.0 | 0.08 Other | | 0.1421 | | | 10.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48359 ave 48359 max 48359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48359 Ave neighs/atom = 416.888 Neighbor list builds = 122 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1165841 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1165841 -128.77718 -128.77718 -143.99746 10.490824 -2.0191123 -440.46408 -128.77718 0 1165900 -128.78622 -128.78622 3.4224259 3.0933128 17.839668 -10.665703 -128.78622 0 1166000 -128.7866 -128.7866 1.8911797 2.230006 1.0115663 2.4319667 -128.7866 0 1166100 -128.78661 -128.78661 0.24210923 0.57878438 -0.054334954 0.20187826 -128.78661 0 1166200 -128.78661 -128.78661 0.31604669 0.45752361 0.25915421 0.23146226 -128.78661 0 1166300 -128.78661 -128.78661 -0.019748707 0.067714383 0.19054396 -0.31750447 -128.78661 0 1166400 -128.78661 -128.78661 -0.0030641298 -0.0032344433 -0.0037459087 -0.0022120375 -128.78661 0 1166500 -128.78661 -128.78661 3.2281991e-05 -0.00030903638 8.1593955e-05 0.00032428839 -128.78661 0 1166515 -128.78661 -128.78661 0.00019322447 0.00017718331 0.00040586953 -3.379451e-06 -128.78661 0 Loop time of 1.14255 on 1 procs for 674 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.777178962 -128.786609785 -128.786609785 Force two-norm initial, final = 1.26062 1.39918e-06 Force max component initial, final = 1.23453 1.137e-06 Final line search alpha, max atom move = 1 1.137e-06 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84669 | 0.84669 | 0.84669 | 0.0 | 74.11 Neigh | 0.13758 | 0.13758 | 0.13758 | 0.0 | 12.04 Comm | 0.045223 | 0.045223 | 0.045223 | 0.0 | 3.96 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.02 Modify | 0.00080085 | 0.00080085 | 0.00080085 | 0.0 | 0.07 Other | | 0.1121 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48389 ave 48389 max 48389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48389 Ave neighs/atom = 417.147 Neighbor list builds = 132 Dangerous builds = 88 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1166515 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1166515 -128.87022 -128.87022 -153.00019 0.91064634 3.6698844 -463.5811 -128.87022 0 1166600 -128.88066 -128.88066 2.2773425 4.2266261 3.8116959 -1.2062945 -128.88066 0 1166700 -128.88091 -128.88091 6.4005756 8.701752 2.9642133 7.5357616 -128.88091 0 1166800 -128.88094 -128.88094 -0.11774083 -0.22867949 -0.052622955 -0.07192005 -128.88094 0 1166900 -128.88094 -128.88094 -0.31075204 -0.50517008 -0.16683511 -0.26025092 -128.88094 0 1167000 -128.88094 -128.88094 -0.020868682 -0.031246939 -0.0063616273 -0.024997479 -128.88094 0 1167100 -128.88094 -128.88094 -0.10741722 -0.14026356 -0.016949338 -0.16503876 -128.88094 0 1167200 -128.88094 -128.88094 -0.014134237 -0.0080016225 -0.010100232 -0.024300857 -128.88094 0 1167300 -128.88094 -128.88094 0.0012600759 0.017024385 -0.0020349587 -0.011209199 -128.88094 0 1167400 -128.88094 -128.88094 6.9650887e-05 0.0002412186 0.00010409301 -0.00013635895 -128.88094 0 1167500 -128.88094 -128.88094 1.124974e-06 1.345798e-06 1.0393152e-06 9.898088e-07 -128.88094 0 1167539 -128.88094 -128.88094 -3.1366392e-09 -1.6350974e-08 7.3715197e-09 -4.3046329e-10 -128.88094 0 Loop time of 1.71563 on 1 procs for 1024 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.870218012 -128.880937742 -128.880937742 Force two-norm initial, final = 1.32668 2.06593e-10 Force max component initial, final = 1.2986 5.00648e-11 Final line search alpha, max atom move = 1 5.00648e-11 Iterations, force evaluations = 1024 2048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2907 | 1.2907 | 1.2907 | 0.0 | 75.23 Neigh | 0.18465 | 0.18465 | 0.18465 | 0.0 | 10.76 Comm | 0.067337 | 0.067337 | 0.067337 | 0.0 | 3.92 Output | 0.00027275 | 0.00027275 | 0.00027275 | 0.0 | 0.02 Modify | 0.0011766 | 0.0011766 | 0.0011766 | 0.0 | 0.07 Other | | 0.1715 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48381 ave 48381 max 48381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48381 Ave neighs/atom = 417.078 Neighbor list builds = 168 Dangerous builds = 110 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1167539 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1167539 -128.9675 -128.9675 -158.32398 -15.338956 7.3798856 -467.01287 -128.9675 0 1167600 -128.97817 -128.97817 -8.3584766 9.7965396 -0.82773672 -34.044233 -128.97817 0 1167700 -128.97856 -128.97856 0.66585899 4.9470971 -6.0714491 3.121929 -128.97856 0 1167800 -128.97857 -128.97857 -0.79708597 0.581248 -1.0662882 -1.9062177 -128.97857 0 1167900 -128.97857 -128.97857 0.33959003 0.6098577 -0.21056429 0.61947669 -128.97857 0 1168000 -128.97857 -128.97857 -0.014986246 -0.054102287 0.0016483796 0.007495168 -128.97857 0 1168100 -128.97857 -128.97857 -0.016693332 0.0033545471 -0.069760951 0.016326407 -128.97857 0 1168200 -128.97857 -128.97857 -0.02927349 0.018047452 -0.053873126 -0.051994796 -128.97857 0 1168300 -128.97857 -128.97857 -0.00044432944 -0.0026818379 -0.00011830229 0.0014671518 -128.97857 0 1168400 -128.97857 -128.97857 -0.0012938927 -0.002391107 -0.0023139336 0.00082336253 -128.97857 0 1168500 -128.97857 -128.97857 -0.00022086607 -2.7835835e-05 -0.00041753927 -0.0002172231 -128.97857 0 1168600 -128.97857 -128.97857 -2.2075899e-07 4.5102051e-06 8.4270741e-06 -1.3599556e-05 -128.97857 0 1168700 -128.97857 -128.97857 -4.4285614e-09 7.0391307e-09 -1.0086363e-08 -1.0238452e-08 -128.97857 0 1168740 -128.97857 -128.97857 -1.3535881e-09 -8.8182052e-09 1.0661457e-10 4.6508263e-09 -128.97857 0 Loop time of 1.94271 on 1 procs for 1201 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.967497103 -128.978572023 -128.978572023 Force two-norm initial, final = 1.33737 2.80391e-11 Force max component initial, final = 1.30746 2.46707e-11 Final line search alpha, max atom move = 1 2.46707e-11 Iterations, force evaluations = 1201 2402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5197 | 1.5197 | 1.5197 | 0.0 | 78.23 Neigh | 0.14424 | 0.14424 | 0.14424 | 0.0 | 7.42 Comm | 0.076592 | 0.076592 | 0.076592 | 0.0 | 3.94 Output | 0.00032306 | 0.00032306 | 0.00032306 | 0.0 | 0.02 Modify | 0.0016148 | 0.0016148 | 0.0016148 | 0.0 | 0.08 Other | | 0.2002 | | | 10.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48427 ave 48427 max 48427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48427 Ave neighs/atom = 417.474 Neighbor list builds = 135 Dangerous builds = 86 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1168740 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1168740 -129.06186 -129.06186 -152.44863 -35.981011 16.62769 -437.99255 -129.06186 0 1168800 -129.07125 -129.07125 0.89748976 9.8797102 32.47597 -39.663211 -129.07125 0 1168900 -129.07167 -129.07167 -1.3171381 2.0987189 1.0129222 -7.0630555 -129.07167 0 1169000 -129.07168 -129.07168 0.12978007 -0.28666461 0.21304654 0.46295829 -129.07168 0 1169100 -129.07168 -129.07168 -0.013158103 -0.029239193 -0.021319999 0.011084884 -129.07168 0 1169200 -129.07168 -129.07168 -0.026875754 -0.023616691 -0.005467206 -0.051543365 -129.07168 0 1169300 -129.07168 -129.07168 -1.9303775e-05 -4.3350086e-06 -7.2447128e-05 1.887081e-05 -129.07168 0 1169400 -129.07168 -129.07168 -3.1070524e-07 -3.0111211e-06 -8.8353728e-06 1.0914378e-05 -129.07168 0 1169500 -129.07168 -129.07168 -2.2207535e-06 -2.138907e-06 -2.139726e-06 -2.3836276e-06 -129.07168 0 1169520 -129.07168 -129.07168 -2.5945257e-10 -2.276419e-09 2.7512142e-09 -1.2531529e-09 -129.07168 0 Loop time of 1.34534 on 1 procs for 780 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.061859639 -129.07167862 -129.07167862 Force two-norm initial, final = 1.25834 3.95843e-11 Force max component initial, final = 1.22552 7.69399e-12 Final line search alpha, max atom move = 1 7.69399e-12 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99883 | 0.99883 | 0.99883 | 0.0 | 74.24 Neigh | 0.15623 | 0.15623 | 0.15623 | 0.0 | 11.61 Comm | 0.054667 | 0.054667 | 0.054667 | 0.0 | 4.06 Output | 0.00024199 | 0.00024199 | 0.00024199 | 0.0 | 0.02 Modify | 0.0011392 | 0.0011392 | 0.0011392 | 0.0 | 0.08 Other | | 0.1342 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48481 ave 48481 max 48481 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48481 Ave neighs/atom = 417.94 Neighbor list builds = 152 Dangerous builds = 102 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1169520 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1169520 -129.14244 -129.14244 -127.15377 -55.978178 34.169573 -359.65271 -129.14244 0 1169600 -129.14881 -129.14881 -5.1612428 33.522568 -24.947284 -24.059013 -129.14881 0 1169700 -129.14907 -129.14907 2.0401428 -1.1197153 2.29297 4.9471737 -129.14907 0 1169800 -129.14907 -129.14907 1.3180016 0.31216515 2.7592213 0.88261834 -129.14907 0 1169900 -129.14907 -129.14907 0.0085884711 0.0097436233 -0.0067243926 0.022746183 -129.14907 0 1170000 -129.14907 -129.14907 0.0012373279 0.0052724408 0.0072332062 -0.0087936632 -129.14907 0 1170008 -129.14907 -129.14907 -0.00065445145 0.022079149 -0.011943261 -0.012099243 -129.14907 0 Loop time of 0.901867 on 1 procs for 488 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.142437848 -129.149074836 -129.149074836 Force two-norm initial, final = 1.04582 8.58368e-05 Force max component initial, final = 1.00579 6.17182e-05 Final line search alpha, max atom move = 1 6.17182e-05 Iterations, force evaluations = 488 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60121 | 0.60121 | 0.60121 | 0.0 | 66.66 Neigh | 0.18001 | 0.18001 | 0.18001 | 0.0 | 19.96 Comm | 0.039304 | 0.039304 | 0.039304 | 0.0 | 4.36 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.02 Modify | 0.000736 | 0.000736 | 0.000736 | 0.0 | 0.08 Other | | 0.08044 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48481 ave 48481 max 48481 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48481 Ave neighs/atom = 417.94 Neighbor list builds = 170 Dangerous builds = 129 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1170008 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1170008 -129.19616 -129.19616 -84.236102 -75.03373 55.359155 -233.03373 -129.19616 0 1170100 -129.19883 -129.19883 -1.3274042 -0.9980952 -0.8632327 -2.1208848 -129.19883 0 1170200 -129.19891 -129.19891 -0.085440419 -0.34388662 0.0083318773 0.079233481 -129.19891 0 1170300 -129.19891 -129.19891 -0.20389525 -0.20380765 -0.14047609 -0.26740201 -129.19891 0 1170400 -129.19891 -129.19891 0.022471913 -0.046082963 0.080083006 0.033415695 -129.19891 0 1170441 -129.19891 -129.19891 -0.0012767077 0.0034599155 -0.0084976107 0.0012075722 -129.19891 0 Loop time of 0.748179 on 1 procs for 433 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.196157322 -129.198914902 -129.198914902 Force two-norm initial, final = 0.716376 2.62606e-05 Force max component initial, final = 0.651428 2.37454e-05 Final line search alpha, max atom move = 1 2.37454e-05 Iterations, force evaluations = 433 866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52853 | 0.52853 | 0.52853 | 0.0 | 70.64 Neigh | 0.11909 | 0.11909 | 0.11909 | 0.0 | 15.92 Comm | 0.030378 | 0.030378 | 0.030378 | 0.0 | 4.06 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.02 Modify | 0.00052404 | 0.00052404 | 0.00052404 | 0.0 | 0.07 Other | | 0.06953 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48457 ave 48457 max 48457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48457 Ave neighs/atom = 417.733 Neighbor list builds = 114 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1170441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1170441 -129.21421 -129.21421 -28.135008 -90.15052 78.298169 -72.552673 -129.21421 0 1170500 -129.21449 -129.21449 -2.7558491 -0.24179612 -4.6534052 -3.3723459 -129.21449 0 1170600 -129.21451 -129.21451 0.070502136 0.1872457 0.036580359 -0.012319645 -129.21451 0 1170700 -129.21451 -129.21451 0.098636283 -0.07720916 0.17833275 0.19478526 -129.21451 0 1170800 -129.21451 -129.21451 0.010867778 0.15255604 -0.014495087 -0.10545761 -129.21451 0 1170900 -129.21451 -129.21451 0.019223674 0.01618881 0.028028046 0.013454164 -129.21451 0 1171000 -129.21451 -129.21451 9.6823978e-05 0.00010323208 -2.7149095e-05 0.00021438894 -129.21451 0 1171100 -129.21451 -129.21451 1.1567746e-05 4.0239017e-05 1.7321885e-05 -2.2857666e-05 -129.21451 0 1171200 -129.21451 -129.21451 -1.8833344e-08 -2.529224e-08 5.1323016e-09 -3.6340095e-08 -129.21451 0 1171265 -129.21451 -129.21451 1.3604913e-08 1.3984234e-08 1.5796028e-08 1.1034475e-08 -129.21451 0 Loop time of 1.30278 on 1 procs for 824 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.214210787 -129.214506062 -129.214506062 Force two-norm initial, final = 0.393112 6.67968e-11 Force max component initial, final = 0.251944 4.41338e-11 Final line search alpha, max atom move = 1 4.41338e-11 Iterations, force evaluations = 824 1647 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0532 | 1.0532 | 1.0532 | 0.0 | 80.85 Neigh | 0.056699 | 0.056699 | 0.056699 | 0.0 | 4.35 Comm | 0.05099 | 0.05099 | 0.05099 | 0.0 | 3.91 Output | 0.00023365 | 0.00023365 | 0.00023365 | 0.0 | 0.02 Modify | 0.0012424 | 0.0012424 | 0.0012424 | 0.0 | 0.10 Other | | 0.1404 | | | 10.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48481 ave 48481 max 48481 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48481 Ave neighs/atom = 417.94 Neighbor list builds = 54 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1171265 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1171265 -129.19775 -129.19775 27.175917 -95.560828 94.362287 82.726293 -129.19775 0 1171300 -129.19811 -129.19811 3.7474721 4.5756453 5.4788789 1.1878923 -129.19811 0 1171400 -129.19813 -129.19813 -0.05337408 0.014391507 -0.12119408 -0.05331967 -129.19813 0 1171500 -129.19813 -129.19813 -0.010359001 -0.029825435 -0.019277419 0.018025851 -129.19813 0 1171566 -129.19813 -129.19813 4.4479694e-05 -0.0044703208 -0.0005115474 0.0051153072 -129.19813 0 Loop time of 0.506053 on 1 procs for 301 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.197745472 -129.198131357 -129.198131357 Force two-norm initial, final = 0.443985 2.00204e-05 Force max component initial, final = 0.267042 1.42941e-05 Final line search alpha, max atom move = 1 1.42941e-05 Iterations, force evaluations = 301 602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37537 | 0.37537 | 0.37537 | 0.0 | 74.18 Neigh | 0.059167 | 0.059167 | 0.059167 | 0.0 | 11.69 Comm | 0.020158 | 0.020158 | 0.020158 | 0.0 | 3.98 Output | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.02 Modify | 0.00034356 | 0.00034356 | 0.00034356 | 0.0 | 0.07 Other | | 0.05093 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48521 ave 48521 max 48521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48521 Ave neighs/atom = 418.284 Neighbor list builds = 57 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1171566 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1171566 -129.15718 -129.15718 71.182164 -90.595159 100.35336 203.78829 -129.15718 0 1171600 -129.15886 -129.15886 4.349516 -1.76639 15.07723 -0.26229222 -129.15886 0 1171700 -129.15907 -129.15907 0.30418661 0.41531857 0.14060116 0.35664012 -129.15907 0 1171800 -129.15907 -129.15907 -0.77965808 -1.622037 -0.027140586 -0.68979665 -129.15907 0 1171900 -129.15907 -129.15907 -0.21399136 -0.2885389 0.014286902 -0.36772209 -129.15907 0 1172000 -129.15907 -129.15907 -0.16901506 -0.2726537 0.00057676269 -0.23496825 -129.15907 0 1172100 -129.15907 -129.15907 0.004182253 0.011931827 0.0067275755 -0.0061126433 -129.15907 0 1172200 -129.15907 -129.15907 -8.1614893e-05 -0.0068856203 0.025942405 -0.019301629 -129.15907 0 1172300 -129.15907 -129.15907 0.00010803128 -0.00023187763 -9.8282112e-05 0.00065425359 -129.15907 0 1172400 -129.15907 -129.15907 8.7581193e-05 5.4598322e-05 0.00015646337 5.1681889e-05 -129.15907 0 1172500 -129.15907 -129.15907 -1.9531065e-06 -1.9811957e-06 -3.059784e-06 -8.1833984e-07 -129.15907 0 1172590 -129.15907 -129.15907 1.2334379e-09 1.4030049e-09 -3.8183442e-10 2.6791432e-09 -129.15907 0 Loop time of 1.62795 on 1 procs for 1024 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.157177721 -129.159071666 -129.159071666 Force two-norm initial, final = 0.695197 1.2291e-11 Force max component initial, final = 0.569524 7.4869e-12 Final line search alpha, max atom move = 1 7.4869e-12 Iterations, force evaluations = 1024 2048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2892 | 1.2892 | 1.2892 | 0.0 | 79.19 Neigh | 0.10382 | 0.10382 | 0.10382 | 0.0 | 6.38 Comm | 0.063568 | 0.063568 | 0.063568 | 0.0 | 3.90 Output | 0.00028849 | 0.00028849 | 0.00028849 | 0.0 | 0.02 Modify | 0.0014 | 0.0014 | 0.0014 | 0.0 | 0.09 Other | | 0.1696 | | | 10.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48513 ave 48513 max 48513 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48513 Ave neighs/atom = 418.216 Neighbor list builds = 106 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1172590 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1172590 -129.10561 -129.10561 95.658154 -80.161426 96.389254 270.74664 -129.10561 0 1172600 -129.10789 -129.10789 -14.30576 -136.93685 32.404236 61.615333 -129.10789 0 1172700 -129.10873 -129.10873 0.15940046 1.4268577 0.13351589 -1.0821722 -129.10873 0 1172800 -129.10874 -129.10874 -0.31968712 -0.5145574 -1.0922473 0.64774336 -129.10874 0 1172900 -129.10874 -129.10874 -0.077040689 0.12749322 -0.14276271 -0.21585258 -129.10874 0 1173000 -129.10874 -129.10874 -0.15745319 -0.19601172 -0.22028799 -0.056059863 -129.10874 0 1173100 -129.10874 -129.10874 -0.11233407 -0.14961348 -0.036417908 -0.15097082 -129.10874 0 1173200 -129.10874 -129.10874 -0.0023843194 -0.0038849988 -0.00076599072 -0.0025019687 -129.10874 0 1173300 -129.10874 -129.10874 -0.016671674 -0.019511065 -0.029122074 -0.0013818848 -129.10874 0 1173329 -129.10874 -129.10874 0.0061331151 0.0088585908 0.0043902393 0.0051505151 -129.10874 0 Loop time of 1.25178 on 1 procs for 739 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.10561163 -129.108743194 -129.108743194 Force two-norm initial, final = 0.850339 3.12543e-05 Force max component initial, final = 0.756799 2.47729e-05 Final line search alpha, max atom move = 1 2.47729e-05 Iterations, force evaluations = 739 1478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93989 | 0.93989 | 0.93989 | 0.0 | 75.08 Neigh | 0.13441 | 0.13441 | 0.13441 | 0.0 | 10.74 Comm | 0.050939 | 0.050939 | 0.050939 | 0.0 | 4.07 Output | 0.00025916 | 0.00025916 | 0.00025916 | 0.0 | 0.02 Modify | 0.0010941 | 0.0010941 | 0.0010941 | 0.0 | 0.09 Other | | 0.1252 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48449 ave 48449 max 48449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48449 Ave neighs/atom = 417.664 Neighbor list builds = 124 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1173329 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1173329 -129.05301 -129.05301 100.45316 -68.539502 87.029336 282.86963 -129.05301 0 1173400 -129.05632 -129.05632 12.292439 -3.2788646 17.80675 22.349432 -129.05632 0 1173500 -129.05641 -129.05641 0.18216528 0.33138348 -0.033426271 0.24853863 -129.05641 0 1173600 -129.05641 -129.05641 -0.13713429 -0.20424658 0.051137326 -0.25829361 -129.05641 0 1173700 -129.05641 -129.05641 -0.32791106 0.25650121 -0.62973855 -0.61049583 -129.05641 0 1173800 -129.05641 -129.05641 -0.062655823 -0.31773334 0.090421719 0.039344158 -129.05641 0 1173900 -129.05641 -129.05641 -0.016323072 -0.022385968 0.0023404979 -0.028923745 -129.05641 0 1174000 -129.05641 -129.05641 -0.0026557991 -0.00066904703 -0.00067169905 -0.0066266513 -129.05641 0 1174100 -129.05641 -129.05641 0.00023025519 0.00021899061 0.00020335209 0.00026842289 -129.05641 0 1174200 -129.05641 -129.05641 -1.7934929e-08 2.4506524e-07 -1.8185748e-07 -1.1701254e-07 -129.05641 0 1174285 -129.05641 -129.05641 -1.9109428e-08 -6.8785202e-09 -1.5075234e-08 -3.5374528e-08 -129.05641 0 Loop time of 1.45945 on 1 procs for 956 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.053014662 -129.056412533 -129.056412533 Force two-norm initial, final = 0.866894 1.09459e-10 Force max component initial, final = 0.790895 9.89008e-11 Final line search alpha, max atom move = 1 9.89008e-11 Iterations, force evaluations = 956 1912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1389 | 1.1389 | 1.1389 | 0.0 | 78.03 Neigh | 0.11482 | 0.11482 | 0.11482 | 0.0 | 7.87 Comm | 0.057904 | 0.057904 | 0.057904 | 0.0 | 3.97 Output | 0.00024033 | 0.00024033 | 0.00024033 | 0.0 | 0.02 Modify | 0.0011678 | 0.0011678 | 0.0011678 | 0.0 | 0.08 Other | | 0.1465 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48465 ave 48465 max 48465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48465 Ave neighs/atom = 417.802 Neighbor list builds = 114 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1174285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1174285 -129.00534 -129.00534 92.428165 -56.821812 73.070578 261.03573 -129.00534 0 1174300 -129.00765 -129.00765 5.608074 -9.5372517 9.1637881 17.197686 -129.00765 0 1174400 -129.00816 -129.00816 4.3373953 5.5943529 1.9890397 5.4287934 -129.00816 0 1174500 -129.00821 -129.00821 0.40347566 0.32586485 0.29733234 0.5872298 -129.00821 0 1174600 -129.00821 -129.00821 -0.068769711 0.12758888 -0.39605443 0.062156426 -129.00821 0 1174700 -129.00821 -129.00821 0.0076532259 0.021545989 0.024943178 -0.02352949 -129.00821 0 1174800 -129.00821 -129.00821 4.1876692e-05 0.00077683628 9.3687987e-05 -0.00074489419 -129.00821 0 1174900 -129.00821 -129.00821 9.3904384e-08 1.84022e-07 3.9659736e-08 5.803141e-08 -129.00821 0 1174974 -129.00821 -129.00821 2.1986791e-07 2.2175468e-07 2.941075e-07 1.4374156e-07 -129.00821 0 Loop time of 1.20256 on 1 procs for 689 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.00533785 -129.008214721 -129.008214721 Force two-norm initial, final = 0.790849 1.10794e-09 Force max component initial, final = 0.730059 8.22728e-10 Final line search alpha, max atom move = 1 8.22728e-10 Iterations, force evaluations = 689 1378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8877 | 0.8877 | 0.8877 | 0.0 | 73.82 Neigh | 0.14235 | 0.14235 | 0.14235 | 0.0 | 11.84 Comm | 0.050741 | 0.050741 | 0.050741 | 0.0 | 4.22 Output | 0.00021434 | 0.00021434 | 0.00021434 | 0.0 | 0.02 Modify | 0.0010574 | 0.0010574 | 0.0010574 | 0.0 | 0.09 Other | | 0.1205 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48403 ave 48403 max 48403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48403 Ave neighs/atom = 417.267 Neighbor list builds = 139 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1174974 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1174974 -128.96564 -128.96564 77.453052 -45.021698 57.450629 219.93022 -128.96564 0 1175000 -128.96738 -128.96738 12.8331 37.836848 -23.402814 24.065266 -128.96738 0 1175100 -128.96764 -128.96764 -4.0276751 -11.187317 -5.5519166 4.6562084 -128.96764 0 1175200 -128.96769 -128.96769 0.1796933 0.11850136 0.22847192 0.1921066 -128.96769 0 1175300 -128.96769 -128.96769 0.0016944597 0.059795537 -0.11572776 0.061015601 -128.96769 0 1175400 -128.96769 -128.96769 0.0017504483 0.0023664578 0.0012320094 0.0016528777 -128.96769 0 1175495 -128.96769 -128.96769 6.884993e-06 2.6232675e-06 1.1837527e-05 6.1941847e-06 -128.96769 0 Loop time of 0.937526 on 1 procs for 521 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.965641913 -128.967685997 -128.967685997 Force two-norm initial, final = 0.661834 4.37696e-08 Force max component initial, final = 0.615261 3.31224e-08 Final line search alpha, max atom move = 1 3.31224e-08 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66972 | 0.66972 | 0.66972 | 0.0 | 71.44 Neigh | 0.13771 | 0.13771 | 0.13771 | 0.0 | 14.69 Comm | 0.039236 | 0.039236 | 0.039236 | 0.0 | 4.19 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.01 Modify | 0.00069594 | 0.00069594 | 0.00069594 | 0.0 | 0.07 Other | | 0.09003 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48427 ave 48427 max 48427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48427 Ave neighs/atom = 417.474 Neighbor list builds = 135 Dangerous builds = 88 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1175495 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1175495 -128.93568 -128.93568 60.301182 -30.269109 42.911956 168.2607 -128.93568 0 1175500 -128.93629 -128.93629 -223.69479 -304.51717 -227.1035 -139.46369 -128.93629 0 1175600 -128.93685 -128.93685 7.6666716 9.2514318 10.049705 3.6988779 -128.93685 0 1175700 -128.93687 -128.93687 -0.29848772 0.13408882 -0.21590149 -0.8136505 -128.93687 0 1175800 -128.93687 -128.93687 -0.09515452 -0.32138542 -0.1543948 0.19031666 -128.93687 0 1175900 -128.93687 -128.93687 -0.016374753 -0.014741885 -0.021916397 -0.012465978 -128.93687 0 1176000 -128.93687 -128.93687 0.0045931405 0.0044166945 0.0061698179 0.0031929092 -128.93687 0 1176100 -128.93687 -128.93687 -3.2009627e-05 4.1178555e-05 -2.5025427e-05 -0.00011218201 -128.93687 0 1176151 -128.93687 -128.93687 0.00023846383 0.00029751895 0.00094977076 -0.00053189821 -128.93687 0 Loop time of 1.0399 on 1 procs for 656 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.935675233 -128.936870378 -128.936870378 Force two-norm initial, final = 0.503458 3.16154e-06 Force max component initial, final = 0.470825 2.65806e-06 Final line search alpha, max atom move = 1 2.65806e-06 Iterations, force evaluations = 656 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79999 | 0.79999 | 0.79999 | 0.0 | 76.93 Neigh | 0.093843 | 0.093843 | 0.093843 | 0.0 | 9.02 Comm | 0.041175 | 0.041175 | 0.041175 | 0.0 | 3.96 Output | 0.00018048 | 0.00018048 | 0.00018048 | 0.0 | 0.02 Modify | 0.00087667 | 0.00087667 | 0.00087667 | 0.0 | 0.08 Other | | 0.1038 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48443 ave 48443 max 48443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48443 Ave neighs/atom = 417.612 Neighbor list builds = 94 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1176151 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1176151 -128.91614 -128.91614 37.261939 -23.191406 26.168022 108.8092 -128.91614 0 1176200 -128.91663 -128.91663 1.092477 1.6726165 -0.18172464 1.7865391 -128.91663 0 1176300 -128.91665 -128.91665 0.83536041 -0.92095952 1.3703294 2.0567114 -128.91665 0 1176400 -128.91665 -128.91665 -0.27652113 -0.49214114 -0.3630629 0.025640663 -128.91665 0 1176500 -128.91665 -128.91665 0.091931641 0.02163815 0.08894151 0.16521526 -128.91665 0 1176600 -128.91665 -128.91665 0.00069287376 -0.001740948 0.0034864458 0.0003331235 -128.91665 0 1176695 -128.91665 -128.91665 -5.1685897e-06 -2.2297255e-06 -2.3218182e-05 9.9421388e-06 -128.91665 0 Loop time of 0.835038 on 1 procs for 544 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.91614339 -128.916653713 -128.916653713 Force two-norm initial, final = 0.326506 3.36517e-07 Force max component initial, final = 0.304524 6.90999e-08 Final line search alpha, max atom move = 1 6.90999e-08 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66022 | 0.66022 | 0.66022 | 0.0 | 79.06 Neigh | 0.055839 | 0.055839 | 0.055839 | 0.0 | 6.69 Comm | 0.032429 | 0.032429 | 0.032429 | 0.0 | 3.88 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.02 Modify | 0.00069976 | 0.00069976 | 0.00069976 | 0.0 | 0.08 Other | | 0.0857 | | | 10.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48449 ave 48449 max 48449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48449 Ave neighs/atom = 417.664 Neighbor list builds = 56 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1176695 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1176695 -128.90741 -128.90741 17.711348 -8.6957367 11.9268 49.902981 -128.90741 0 1176700 -128.90747 -128.90747 -69.174201 -93.61625 -71.62201 -42.284343 -128.90747 0 1176800 -128.90752 -128.90752 0.194722 0.14618252 0.21179298 0.22619049 -128.90752 0 1176900 -128.90752 -128.90752 0.017284158 0.0023942368 0.063785138 -0.0143269 -128.90752 0 1177000 -128.90752 -128.90752 0.038480496 0.088822581 0.039229458 -0.012610551 -128.90752 0 1177100 -128.90752 -128.90752 0.0048620621 0.0063706816 -0.0056649654 0.01388047 -128.90752 0 1177200 -128.90752 -128.90752 -3.0006268e-06 3.5364841e-05 -3.0067741e-05 -1.429898e-05 -128.90752 0 1177300 -128.90752 -128.90752 2.8821057e-06 2.632648e-06 2.1023227e-06 3.9113463e-06 -128.90752 0 1177400 -128.90752 -128.90752 2.5902522e-09 1.2162771e-09 2.8344274e-09 3.7200521e-09 -128.90752 0 1177465 -128.90752 -128.90752 -8.7607552e-10 -5.0264339e-10 3.6782373e-09 -5.8038205e-09 -128.90752 0 Loop time of 1.22391 on 1 procs for 770 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.907414808 -128.907522486 -128.907522486 Force two-norm initial, final = 0.148666 5.78182e-11 Force max component initial, final = 0.13968 1.6245e-11 Final line search alpha, max atom move = 1 1.6245e-11 Iterations, force evaluations = 770 1540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99811 | 0.99811 | 0.99811 | 0.0 | 81.55 Neigh | 0.042992 | 0.042992 | 0.042992 | 0.0 | 3.51 Comm | 0.047313 | 0.047313 | 0.047313 | 0.0 | 3.87 Output | 0.00023627 | 0.00023627 | 0.00023627 | 0.0 | 0.02 Modify | 0.0011306 | 0.0011306 | 0.0011306 | 0.0 | 0.09 Other | | 0.1341 | | | 10.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48433 ave 48433 max 48433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48433 Ave neighs/atom = 417.526 Neighbor list builds = 40 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1177465 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1177465 -128.90951 -128.90951 -3.5185433 1.8720404 -2.3165932 -10.111077 -128.90951 0 1177500 -128.90951 -128.90951 -1.3334889 0.49112263 -2.0821896 -2.4093999 -128.90951 0 1177600 -128.90951 -128.90951 -0.026431661 0.034741283 -0.0059490941 -0.10808717 -128.90951 0 1177700 -128.90951 -128.90951 -0.080332632 -0.01515714 -0.19835418 -0.027486574 -128.90951 0 1177800 -128.90951 -128.90951 -0.00093369089 -0.0057693603 0.061155092 -0.058186805 -128.90951 0 1177897 -128.90951 -128.90951 0.0001114759 0.0026184164 -0.0041763834 0.0018923947 -128.90951 0 Loop time of 0.639257 on 1 procs for 432 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.90950514 -128.909509506 -128.909509506 Force two-norm initial, final = 0.0300869 1.47939e-05 Force max component initial, final = 0.0283028 1.16903e-05 Final line search alpha, max atom move = 1 1.16903e-05 Iterations, force evaluations = 432 864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53732 | 0.53732 | 0.53732 | 0.0 | 84.05 Neigh | 0.0075879 | 0.0075879 | 0.0075879 | 0.0 | 1.19 Comm | 0.023498 | 0.023498 | 0.023498 | 0.0 | 3.68 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.02 Modify | 0.00050545 | 0.00050545 | 0.00050545 | 0.0 | 0.08 Other | | 0.07023 | | | 10.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48470 ave 48470 max 48470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48470 Ave neighs/atom = 417.845 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1177897 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1177897 -128.92248 -128.92248 -23.854887 13.087705 -15.493504 -69.158861 -128.92248 0 1177900 -128.92249 -128.92249 7.6079266 -21.595616 11.062635 33.35676 -128.92249 0 1178000 -128.92268 -128.92268 -0.12573772 -0.10405933 -0.47355417 0.20040034 -128.92268 0 1178100 -128.92268 -128.92268 -0.098237749 -0.35546927 0.040332922 0.0204231 -128.92268 0 1178200 -128.92268 -128.92268 -0.0051435161 -0.011556861 0.023121747 -0.026995434 -128.92268 0 1178300 -128.92268 -128.92268 -2.1566471e-05 0.00012606453 -5.244027e-05 -0.00013832368 -128.92268 0 1178400 -128.92268 -128.92268 -4.4733243e-08 -7.0170237e-08 -1.4149326e-08 -4.9880167e-08 -128.92268 0 1178482 -128.92268 -128.92268 5.6469287e-10 1.7198379e-09 1.6655404e-10 -1.923133e-10 -128.92268 0 Loop time of 0.893912 on 1 procs for 585 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.922476288 -128.922684529 -128.922684529 Force two-norm initial, final = 0.205753 7.01572e-12 Force max component initial, final = 0.193586 4.81364e-12 Final line search alpha, max atom move = 1 4.81364e-12 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71646 | 0.71646 | 0.71646 | 0.0 | 80.15 Neigh | 0.048322 | 0.048322 | 0.048322 | 0.0 | 5.41 Comm | 0.034606 | 0.034606 | 0.034606 | 0.0 | 3.87 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.02 Modify | 0.00077629 | 0.00077629 | 0.00077629 | 0.0 | 0.09 Other | | 0.09359 | | | 10.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48486 ave 48486 max 48486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48486 Ave neighs/atom = 417.983 Neighbor list builds = 50 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1178482 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1178482 -128.94618 -128.94618 -42.808232 24.70315 -30.166543 -122.9613 -128.94618 0 1178500 -128.94677 -128.94677 34.849744 40.061394 24.67411 39.813726 -128.94677 0 1178600 -128.94687 -128.94687 0.32743388 -0.20836333 0.52233403 0.66833093 -128.94687 0 1178700 -128.94687 -128.94687 0.23008986 0.52484574 -0.09969319 0.26511703 -128.94687 0 1178800 -128.94687 -128.94687 0.0081740941 0.013561417 0.0067170068 0.0042438589 -128.94687 0 1178900 -128.94687 -128.94687 -0.00035731449 -0.005603637 0.0070123473 -0.0024806538 -128.94687 0 1178934 -128.94687 -128.94687 -1.6646096e-05 0.00013398857 -7.1580252e-05 -0.0001123466 -128.94687 0 Loop time of 0.814264 on 1 procs for 452 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.94618083 -128.946868922 -128.946868922 Force two-norm initial, final = 0.368412 5.46158e-07 Force max component initial, final = 0.344161 3.7496e-07 Final line search alpha, max atom move = 1 3.7496e-07 Iterations, force evaluations = 452 904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59144 | 0.59144 | 0.59144 | 0.0 | 72.63 Neigh | 0.10689 | 0.10689 | 0.10689 | 0.0 | 13.13 Comm | 0.033813 | 0.033813 | 0.033813 | 0.0 | 4.15 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.02 Modify | 0.0006547 | 0.0006547 | 0.0006547 | 0.0 | 0.08 Other | | 0.08133 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48486 ave 48486 max 48486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48486 Ave neighs/atom = 417.983 Neighbor list builds = 106 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1178934 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1178934 -128.98001 -128.98001 -60.745548 33.704906 -43.102167 -172.83938 -128.98001 0 1179000 -128.98133 -128.98133 -11.82986 -17.731605 3.7340211 -21.491996 -128.98133 0 1179100 -128.9814 -128.9814 -2.0623004 -3.9674026 -1.0118152 -1.2076836 -128.9814 0 1179200 -128.9814 -128.9814 -0.083395267 -0.06582173 -0.18974821 0.0053841388 -128.9814 0 1179300 -128.9814 -128.9814 -0.0023199163 0.016084135 -0.019241981 -0.0038019022 -128.9814 0 1179400 -128.9814 -128.9814 -0.00010803025 0.0011628938 -0.0011736374 -0.00031334723 -128.9814 0 1179500 -128.9814 -128.9814 3.1671191e-05 9.8386529e-06 2.1187981e-05 6.398694e-05 -128.9814 0 1179600 -128.9814 -128.9814 -3.6786788e-07 -5.2626424e-06 3.7879854e-06 3.7105337e-07 -128.9814 0 1179661 -128.9814 -128.9814 4.3898901e-08 -1.340027e-06 -1.4005179e-06 2.8722416e-06 -128.9814 0 Loop time of 1.25216 on 1 procs for 727 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.980014122 -128.981403158 -128.981403158 Force two-norm initial, final = 0.517808 9.70814e-09 Force max component initial, final = 0.483698 8.03828e-09 Final line search alpha, max atom move = 1 8.03828e-09 Iterations, force evaluations = 727 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92175 | 0.92175 | 0.92175 | 0.0 | 73.61 Neigh | 0.15297 | 0.15297 | 0.15297 | 0.0 | 12.22 Comm | 0.0519 | 0.0519 | 0.0519 | 0.0 | 4.14 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.01 Modify | 0.00099444 | 0.00099444 | 0.00099444 | 0.0 | 0.08 Other | | 0.1244 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48494 ave 48494 max 48494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48494 Ave neighs/atom = 418.052 Neighbor list builds = 142 Dangerous builds = 104 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1179661 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1179661 -129.02284 -129.02284 -75.519957 44.272861 -56.228242 -214.60449 -129.02284 0 1179700 -129.02488 -129.02488 0.96194169 5.9771587 0.69528843 -3.7866221 -129.02488 0 1179800 -129.02503 -129.02503 2.7231011 -0.37689113 -4.0697037 12.615898 -129.02503 0 1179900 -129.02503 -129.02503 0.16288344 0.22432547 0.17044915 0.093875697 -129.02503 0 1180000 -129.02503 -129.02503 -0.0040116292 -0.0042977731 -0.028351622 0.020614507 -129.02503 0 1180100 -129.02503 -129.02503 0.00011733611 4.7384599e-05 0.00011745616 0.00018716757 -129.02503 0 1180200 -129.02503 -129.02503 5.7716688e-07 6.2272329e-07 6.5598359e-07 4.5279377e-07 -129.02503 0 1180241 -129.02503 -129.02503 -5.534429e-08 -8.7116758e-08 -1.7486291e-08 -6.1429821e-08 -129.02503 0 Loop time of 1.02847 on 1 procs for 580 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.022836052 -129.025030726 -129.025030726 Force two-norm initial, final = 0.646041 3.13655e-10 Force max component initial, final = 0.600461 2.43673e-10 Final line search alpha, max atom move = 1 2.43673e-10 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74913 | 0.74913 | 0.74913 | 0.0 | 72.84 Neigh | 0.13389 | 0.13389 | 0.13389 | 0.0 | 13.02 Comm | 0.042883 | 0.042883 | 0.042883 | 0.0 | 4.17 Output | 0.0001924 | 0.0001924 | 0.0001924 | 0.0 | 0.02 Modify | 0.00084352 | 0.00084352 | 0.00084352 | 0.0 | 0.08 Other | | 0.1015 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48518 ave 48518 max 48518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48518 Ave neighs/atom = 418.259 Neighbor list builds = 120 Dangerous builds = 86 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1180241 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1180241 -129.07254 -129.07254 -86.186948 54.035249 -69.01709 -243.579 -129.07254 0 1180300 -129.07534 -129.07534 -1.4657051 -2.3238838 -0.7331362 -1.3400952 -129.07534 0 1180400 -129.07542 -129.07542 2.180258 2.8133084 1.8561318 1.8713337 -129.07542 0 1180500 -129.07543 -129.07543 0.34609092 0.22955962 1.0054131 -0.19669999 -129.07543 0 1180600 -129.07543 -129.07543 0.17543341 0.24364664 -0.15207609 0.43472966 -129.07543 0 1180700 -129.07543 -129.07543 0.028569256 0.21689162 -0.017872306 -0.11331154 -129.07543 0 1180753 -129.07543 -129.07543 -0.0090709755 -0.0070549532 -0.01025393 -0.0099040432 -129.07543 0 Loop time of 0.889423 on 1 procs for 512 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.07253665 -129.075427257 -129.075427257 Force two-norm initial, final = 0.739067 5.90169e-05 Force max component initial, final = 0.681361 2.8677e-05 Final line search alpha, max atom move = 1 2.8677e-05 Iterations, force evaluations = 512 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65535 | 0.65535 | 0.65535 | 0.0 | 73.68 Neigh | 0.10927 | 0.10927 | 0.10927 | 0.0 | 12.29 Comm | 0.036885 | 0.036885 | 0.036885 | 0.0 | 4.15 Output | 0.00013971 | 0.00013971 | 0.00013971 | 0.0 | 0.02 Modify | 0.0015783 | 0.0015783 | 0.0015783 | 0.0 | 0.18 Other | | 0.08621 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48534 ave 48534 max 48534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48534 Ave neighs/atom = 418.397 Neighbor list builds = 110 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1180753 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1180753 -129.12507 -129.12507 -88.716874 65.758428 -80.159615 -251.74944 -129.12507 0 1180800 -129.128 -129.128 -40.34984 -37.75453 -59.794223 -23.500766 -129.128 0 1180900 -129.1282 -129.1282 1.4657494 0.63514499 3.1486061 0.61349731 -129.1282 0 1181000 -129.1282 -129.1282 -0.3960267 0.11794985 -0.52494326 -0.78108669 -129.1282 0 1181100 -129.1282 -129.1282 -0.081345188 -1.0490388 0.26454572 0.54045751 -129.1282 0 1181200 -129.1282 -129.1282 -0.041662571 0.022841707 -0.085453114 -0.062376306 -129.1282 0 1181300 -129.1282 -129.1282 -0.00074257134 -0.0021564453 -0.00050298412 0.00043171535 -129.1282 0 1181400 -129.1282 -129.1282 -1.1919787e-05 3.6453946e-05 -0.00012561189 5.3398579e-05 -129.1282 0 1181500 -129.1282 -129.1282 6.7752957e-07 3.8503611e-06 -3.8415929e-06 2.0238205e-06 -129.1282 0 1181600 -129.1282 -129.1282 2.7178812e-09 3.4873336e-08 -3.8645785e-08 1.1926092e-08 -129.1282 0 1181648 -129.1282 -129.1282 1.4443633e-09 1.0241597e-09 1.407575e-09 1.9013553e-09 -129.1282 0 Loop time of 1.45981 on 1 procs for 895 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.125072654 -129.128204973 -129.128204973 Force two-norm initial, final = 0.776801 8.52064e-12 Force max component initial, final = 0.704019 5.31746e-12 Final line search alpha, max atom move = 1 5.31746e-12 Iterations, force evaluations = 895 1790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1318 | 1.1318 | 1.1318 | 0.0 | 77.53 Neigh | 0.11629 | 0.11629 | 0.11629 | 0.0 | 7.97 Comm | 0.058776 | 0.058776 | 0.058776 | 0.0 | 4.03 Output | 0.00025344 | 0.00025344 | 0.00025344 | 0.0 | 0.02 Modify | 0.0012236 | 0.0012236 | 0.0012236 | 0.0 | 0.08 Other | | 0.1515 | | | 10.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48534 ave 48534 max 48534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48534 Ave neighs/atom = 418.397 Neighbor list builds = 113 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1181648 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1181648 -129.17351 -129.17351 -81.45819 75.681183 -88.714605 -231.34115 -129.17351 0 1181700 -129.176 -129.176 -16.848757 -24.430563 -27.035356 0.91964848 -129.176 0 1181800 -129.17613 -129.17613 -0.021751631 -0.054035752 0.16549521 -0.17671435 -129.17613 0 1181900 -129.17614 -129.17614 0.36978085 -0.39372301 0.37843933 1.1246262 -129.17614 0 1182000 -129.17614 -129.17614 -0.24881289 -0.018362661 -0.25470567 -0.47337033 -129.17614 0 1182100 -129.17614 -129.17614 0.1316583 0.13049919 0.10694527 0.15753043 -129.17614 0 1182200 -129.17614 -129.17614 -0.0014833215 -3.554435e-05 -0.0005743285 -0.0038400915 -129.17614 0 1182300 -129.17614 -129.17614 0.0005499921 -0.010885946 -0.0067819485 0.019317871 -129.17614 0 1182400 -129.17614 -129.17614 1.6976863e-06 -2.725095e-05 1.9288694e-05 1.3055315e-05 -129.17614 0 1182500 -129.17614 -129.17614 -1.9887827e-07 -3.8266117e-08 -4.6013643e-07 -9.8232271e-08 -129.17614 0 1182592 -129.17614 -129.17614 -5.7213169e-09 -1.8090396e-08 7.9022625e-09 -6.9758174e-09 -129.17614 0 Loop time of 1.55563 on 1 procs for 944 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.173509471 -129.176136404 -129.176136404 Force two-norm initial, final = 0.73781 5.90559e-11 Force max component initial, final = 0.646766 5.05532e-11 Final line search alpha, max atom move = 1 5.05532e-11 Iterations, force evaluations = 944 1888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2051 | 1.2051 | 1.2051 | 0.0 | 77.47 Neigh | 0.12433 | 0.12433 | 0.12433 | 0.0 | 7.99 Comm | 0.062138 | 0.062138 | 0.062138 | 0.0 | 3.99 Output | 0.00026059 | 0.00026059 | 0.00026059 | 0.0 | 0.02 Modify | 0.0012369 | 0.0012369 | 0.0012369 | 0.0 | 0.08 Other | | 0.1626 | | | 10.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48566 ave 48566 max 48566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48566 Ave neighs/atom = 418.672 Neighbor list builds = 118 Dangerous builds = 81 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1182592 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1182592 -129.20772 -129.20772 -54.814188 85.741357 -91.859182 -158.32474 -129.20772 0 1182600 -129.2086 -129.2086 -7.4819843 -6.2743812 18.336558 -34.508129 -129.2086 0 1182700 -129.20898 -129.20898 11.060227 -3.0274263 12.42138 23.786726 -129.20898 0 1182800 -129.20901 -129.20901 -0.1096237 -0.55770837 0.12763013 0.10120713 -129.20901 0 1182900 -129.20901 -129.20901 0.07021673 0.11809213 -0.012227268 0.10478533 -129.20901 0 1183000 -129.20901 -129.20901 0.12422867 0.20363958 -0.013444533 0.18249097 -129.20901 0 1183100 -129.20901 -129.20901 6.9602057e-07 -7.3017241e-06 -0.00010398051 0.00011337029 -129.20901 0 1183200 -129.20901 -129.20901 -2.6699849e-06 -2.3167745e-06 -3.197451e-06 -2.4957292e-06 -129.20901 0 1183300 -129.20901 -129.20901 -3.7739857e-08 -2.5951699e-08 -4.1979006e-08 -4.5288865e-08 -129.20901 0 1183360 -129.20901 -129.20901 5.016512e-09 1.8548101e-08 -1.6161453e-09 -1.88242e-09 -129.20901 0 Loop time of 1.33649 on 1 procs for 768 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.207724359 -129.209010868 -129.209010868 Force two-norm initial, final = 0.573473 5.41453e-11 Force max component initial, final = 0.442522 5.18225e-11 Final line search alpha, max atom move = 1 5.18225e-11 Iterations, force evaluations = 768 1536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99435 | 0.99435 | 0.99435 | 0.0 | 74.40 Neigh | 0.15018 | 0.15018 | 0.15018 | 0.0 | 11.24 Comm | 0.054616 | 0.054616 | 0.054616 | 0.0 | 4.09 Output | 0.00022817 | 0.00022817 | 0.00022817 | 0.0 | 0.02 Modify | 0.0010014 | 0.0010014 | 0.0010014 | 0.0 | 0.07 Other | | 0.1361 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48571 ave 48571 max 48571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48571 Ave neighs/atom = 418.716 Neighbor list builds = 141 Dangerous builds = 92 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1183360 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1183360 -129.2154 -129.2154 -8.587191 92.424274 -87.332439 -30.853408 -129.2154 0 1183400 -129.2155 -129.2155 -2.6366053 -1.2949357 -2.8635436 -3.7513365 -129.2155 0 1183500 -129.2155 -129.2155 -1.1432171 -1.504519 -0.46520264 -1.4599296 -129.2155 0 1183600 -129.2155 -129.2155 0.21838662 0.53647273 0.55777709 -0.43908995 -129.2155 0 1183700 -129.2155 -129.2155 0.33910249 0.23439855 0.10377633 0.67913258 -129.2155 0 1183800 -129.2155 -129.2155 -0.054042806 -0.051622968 0.037832708 -0.14833816 -129.2155 0 1183900 -129.2155 -129.2155 0.028828838 0.052674771 0.023160387 0.010651357 -129.2155 0 1183962 -129.2155 -129.2155 0.0030367008 0.0049371132 0.0035428425 0.00063014676 -129.2155 0 Loop time of 0.922549 on 1 procs for 602 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.21539562 -129.2154996 -129.2154996 Force two-norm initial, final = 0.366291 2.23815e-05 Force max component initial, final = 0.258286 1.3794e-05 Final line search alpha, max atom move = 1 1.3794e-05 Iterations, force evaluations = 602 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7538 | 0.7538 | 0.7538 | 0.0 | 81.71 Neigh | 0.03058 | 0.03058 | 0.03058 | 0.0 | 3.31 Comm | 0.036541 | 0.036541 | 0.036541 | 0.0 | 3.96 Output | 0.00020194 | 0.00020194 | 0.00020194 | 0.0 | 0.02 Modify | 0.000844 | 0.000844 | 0.000844 | 0.0 | 0.09 Other | | 0.1006 | | | 10.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48531 ave 48531 max 48531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48531 Ave neighs/atom = 418.371 Neighbor list builds = 32 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1183962 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1183962 -129.18716 -129.18716 50.661231 90.965452 -74.691109 135.70935 -129.18716 0 1184000 -129.18796 -129.18796 4.7848348 1.6578453 7.6657102 5.030949 -129.18796 0 1184100 -129.18802 -129.18802 0.47957341 -0.086377554 0.16273791 1.3623599 -129.18802 0 1184200 -129.18803 -129.18803 -0.18799672 -0.090539463 -0.56916044 0.095709743 -129.18803 0 1184300 -129.18803 -129.18803 0.30026448 0.48701868 0.18867512 0.22509963 -129.18803 0 1184400 -129.18803 -129.18803 0.038402196 -0.086381889 0.033816886 0.16777159 -129.18803 0 1184500 -129.18803 -129.18803 0.019781799 0.026239723 -0.0016412442 0.034746918 -129.18803 0 1184503 -129.18803 -129.18803 -0.0034417761 -0.0063039837 -0.00079002589 -0.0032313186 -129.18803 0 Loop time of 0.913571 on 1 procs for 541 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.18715581 -129.188026906 -129.188026906 Force two-norm initial, final = 0.509129 3.74651e-05 Force max component initial, final = 0.37924 1.76167e-05 Final line search alpha, max atom move = 1 1.76167e-05 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70102 | 0.70102 | 0.70102 | 0.0 | 76.73 Neigh | 0.078633 | 0.078633 | 0.078633 | 0.0 | 8.61 Comm | 0.037323 | 0.037323 | 0.037323 | 0.0 | 4.09 Output | 0.00018263 | 0.00018263 | 0.00018263 | 0.0 | 0.02 Modify | 0.00077653 | 0.00077653 | 0.00077653 | 0.0 | 0.08 Other | | 0.09563 | | | 10.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48555 ave 48555 max 48555 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48555 Ave neighs/atom = 418.578 Neighbor list builds = 74 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1184503 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1184503 -129.12313 -129.12313 114.44558 80.000628 -55.319421 318.65552 -129.12313 0 1184600 -129.12747 -129.12747 0.88776495 4.8716185 -6.7118404 4.5035167 -129.12747 0 1184700 -129.12751 -129.12751 -0.24326893 -0.33785284 -0.14519982 -0.24675412 -129.12751 0 1184800 -129.12751 -129.12751 0.28722565 0.3672261 0.32942829 0.16502255 -129.12751 0 1184900 -129.12751 -129.12751 -0.011427343 -0.017260088 -0.0188891 0.0018671574 -129.12751 0 1185000 -129.12751 -129.12751 -0.0096694232 -0.002981114 -0.010628837 -0.015398318 -129.12751 0 1185100 -129.12751 -129.12751 0.00054295172 0.0014760592 0.0003378065 -0.00018501054 -129.12751 0 1185101 -129.12751 -129.12751 0.00022666683 0.0013544448 -0.0064143894 0.0057399451 -129.12751 0 Loop time of 1.01801 on 1 procs for 598 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.123128973 -129.127513807 -129.127513807 Force two-norm initial, final = 0.95209 2.45554e-05 Force max component initial, final = 0.890607 1.79349e-05 Final line search alpha, max atom move = 1 1.79349e-05 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74816 | 0.74816 | 0.74816 | 0.0 | 73.49 Neigh | 0.12787 | 0.12787 | 0.12787 | 0.0 | 12.56 Comm | 0.041275 | 0.041275 | 0.041275 | 0.0 | 4.05 Output | 0.00016665 | 0.00016665 | 0.00016665 | 0.0 | 0.02 Modify | 0.00070953 | 0.00070953 | 0.00070953 | 0.0 | 0.07 Other | | 0.09983 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48571 ave 48571 max 48571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48571 Ave neighs/atom = 418.716 Neighbor list builds = 120 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1185101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1185101 -129.03416 -129.03416 166.2705 62.217115 -34.284038 470.87843 -129.03416 0 1185200 -129.04308 -129.04308 -1.6838109 11.987218 -11.712877 -5.3257738 -129.04308 0 1185300 -129.04315 -129.04315 0.60808034 -0.041336444 0.88306228 0.98251518 -129.04315 0 1185400 -129.04315 -129.04315 -0.091917975 0.097101589 -0.064356744 -0.30849877 -129.04315 0 1185500 -129.04315 -129.04315 0.0008177617 0.0032514222 0.0026869508 -0.0034850879 -129.04315 0 1185600 -129.04315 -129.04315 -0.00078981339 -0.00091940066 -0.00083537934 -0.00061466016 -129.04315 0 1185700 -129.04315 -129.04315 1.932297e-05 -1.9412867e-05 2.8231326e-05 4.9150449e-05 -129.04315 0 1185743 -129.04315 -129.04315 5.8584088e-06 7.6352928e-06 8.8270858e-06 1.1128478e-06 -129.04315 0 Loop time of 1.17756 on 1 procs for 642 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.03416303 -129.043149919 -129.043149919 Force two-norm initial, final = 1.3625 3.92691e-08 Force max component initial, final = 1.31646 2.46905e-08 Final line search alpha, max atom move = 1 2.46905e-08 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85134 | 0.85134 | 0.85134 | 0.0 | 72.30 Neigh | 0.16224 | 0.16224 | 0.16224 | 0.0 | 13.78 Comm | 0.048493 | 0.048493 | 0.048493 | 0.0 | 4.12 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.01 Modify | 0.00097394 | 0.00097394 | 0.00097394 | 0.0 | 0.08 Other | | 0.1143 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48515 ave 48515 max 48515 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48515 Ave neighs/atom = 418.233 Neighbor list builds = 150 Dangerous builds = 101 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1185743 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1185743 -128.93496 -128.93496 192.30861 35.846416 -18.017794 559.09722 -128.93496 0 1185800 -128.94665 -128.94665 -14.035208 -42.188435 -12.127419 12.210231 -128.94665 0 1185900 -128.94708 -128.94708 -0.81939739 -0.68235102 -2.6471562 0.87131504 -128.94708 0 1186000 -128.94709 -128.94709 -0.091461185 -0.02907679 -0.16028277 -0.085023994 -128.94709 0 1186100 -128.94709 -128.94709 -0.23096299 -0.12016392 -0.3527332 -0.21999185 -128.94709 0 1186200 -128.94709 -128.94709 0.0019940976 0.037083624 0.019165133 -0.050266464 -128.94709 0 1186262 -128.94709 -128.94709 -0.0072791011 -0.0060587779 0.0047229011 -0.020501426 -128.94709 0 Loop time of 0.870181 on 1 procs for 519 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.934959163 -128.947091816 -128.947091816 Force two-norm initial, final = 1.60435 6.18895e-05 Force max component initial, final = 1.56381 5.7338e-05 Final line search alpha, max atom move = 1 5.7338e-05 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63011 | 0.63011 | 0.63011 | 0.0 | 72.41 Neigh | 0.12031 | 0.12031 | 0.12031 | 0.0 | 13.83 Comm | 0.035856 | 0.035856 | 0.035856 | 0.0 | 4.12 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.01 Modify | 0.00058985 | 0.00058985 | 0.00058985 | 0.0 | 0.07 Other | | 0.08319 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48483 ave 48483 max 48483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48483 Ave neighs/atom = 417.957 Neighbor list builds = 122 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1186262 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1186262 -128.83652 -128.83652 198.18358 12.433873 -6.4778607 588.59472 -128.83652 0 1186300 -128.84886 -128.84886 -11.453356 -27.939667 9.5732392 -15.993641 -128.84886 0 1186400 -128.84954 -128.84954 -6.8466678 -16.037339 -0.60007975 -3.9025842 -128.84954 0 1186500 -128.84955 -128.84955 -1.4703452 -2.5351777 -1.558417 -0.31744103 -128.84955 0 1186600 -128.84955 -128.84955 -0.23808777 -0.28181305 -0.18822445 -0.2442258 -128.84955 0 1186700 -128.84955 -128.84955 0.018810244 0.046116077 0.077273945 -0.066959291 -128.84955 0 1186800 -128.84955 -128.84955 0.00046316672 0.028527438 0.045190111 -0.072328049 -128.84955 0 1186900 -128.84955 -128.84955 -0.025937928 -0.030589197 -0.023635083 -0.023589504 -128.84955 0 1187000 -128.84955 -128.84955 0.0020315885 -0.0074006642 0.023393735 -0.0098983055 -128.84955 0 1187100 -128.84955 -128.84955 -0.0048188755 -0.01530899 0.003296492 -0.0024441287 -128.84955 0 1187191 -128.84955 -128.84955 -8.7239706e-06 0.00022097744 -0.00064557624 0.00039842688 -128.84955 0 Loop time of 1.50963 on 1 procs for 929 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.836523085 -128.849552727 -128.849552727 Force two-norm initial, final = 1.68503 2.23737e-06 Force max component initial, final = 1.64721 1.80762e-06 Final line search alpha, max atom move = 1 1.80762e-06 Iterations, force evaluations = 929 1858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1682 | 1.1682 | 1.1682 | 0.0 | 77.38 Neigh | 0.12546 | 0.12546 | 0.12546 | 0.0 | 8.31 Comm | 0.060185 | 0.060185 | 0.060185 | 0.0 | 3.99 Output | 0.00024414 | 0.00024414 | 0.00024414 | 0.0 | 0.02 Modify | 0.0012059 | 0.0012059 | 0.0012059 | 0.0 | 0.08 Other | | 0.1544 | | | 10.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48451 ave 48451 max 48451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48451 Ave neighs/atom = 417.681 Neighbor list builds = 120 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1187191 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1187191 -128.74524 -128.74524 188.61559 -4.7998515 -1.6138096 572.26043 -128.74524 0 1187200 -128.75359 -128.75359 99.538784 166.42326 160.01025 -27.817155 -128.75359 0 1187300 -128.75721 -128.75721 0.086371513 -38.525362 35.029882 3.7545951 -128.75721 0 1187400 -128.75735 -128.75735 -1.4663361 -4.3190286 -4.6856007 4.6056211 -128.75735 0 1187500 -128.75736 -128.75736 0.91883227 2.1189604 -0.38930603 1.0268424 -128.75736 0 1187600 -128.75736 -128.75736 -1.5643178 -2.4129285 -1.3530553 -0.92696977 -128.75736 0 1187700 -128.75736 -128.75736 0.1025706 0.028989903 0.25211989 0.02660201 -128.75736 0 1187800 -128.75736 -128.75736 -0.0024842614 0.023241454 -0.017733236 -0.012961002 -128.75736 0 1187900 -128.75736 -128.75736 -0.017511682 -0.026412997 -0.023664611 -0.0024574376 -128.75736 0 1188000 -128.75736 -128.75736 0.038127761 0.032880049 0.034819071 0.046684163 -128.75736 0 1188100 -128.75736 -128.75736 0.002492723 -0.0013570779 0.0013959645 0.0074392825 -128.75736 0 1188200 -128.75736 -128.75736 0.00015594434 0.00059681617 0.00026451561 -0.00039349877 -128.75736 0 1188258 -128.75736 -128.75736 -8.2689382e-08 1.5716555e-06 1.8042916e-06 -3.6240152e-06 -128.75736 0 Loop time of 1.87887 on 1 procs for 1067 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.745235111 -128.757357975 -128.757357975 Force two-norm initial, final = 1.63772 4.22401e-08 Force max component initial, final = 1.60242 1.02498e-08 Final line search alpha, max atom move = 1 1.02498e-08 Iterations, force evaluations = 1067 2134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.356 | 1.356 | 1.356 | 0.0 | 72.17 Neigh | 0.25598 | 0.25598 | 0.25598 | 0.0 | 13.62 Comm | 0.079777 | 0.079777 | 0.079777 | 0.0 | 4.25 Output | 0.00033951 | 0.00033951 | 0.00033951 | 0.0 | 0.02 Modify | 0.0015268 | 0.0015268 | 0.0015268 | 0.0 | 0.08 Other | | 0.1852 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48403 ave 48403 max 48403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48403 Ave neighs/atom = 417.267 Neighbor list builds = 240 Dangerous builds = 166 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1188258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1188258 -128.66381 -128.66381 172.35381 -15.653488 4.076033 528.63889 -128.66381 0 1188300 -128.67328 -128.67328 -22.474217 -35.382178 -9.9505727 -22.089901 -128.67328 0 1188400 -128.67402 -128.67402 -2.2660607 -0.51910906 3.0080292 -9.2871022 -128.67402 0 1188500 -128.67407 -128.67407 1.0522434 0.18500966 -0.089631593 3.0613521 -128.67407 0 1188600 -128.67408 -128.67408 -0.67262401 -0.458147 -0.87400487 -0.68572016 -128.67408 0 1188700 -128.67408 -128.67408 0.3055665 0.35578387 0.054355001 0.50656062 -128.67408 0 1188792 -128.67408 -128.67408 -0.0016468694 0.0046247428 -0.0071031843 -0.0024621667 -128.67408 0 Loop time of 1.01066 on 1 procs for 534 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.663811716 -128.674076152 -128.674076152 Force two-norm initial, final = 1.51334 3.61179e-05 Force max component initial, final = 1.48112 1.99112e-05 Final line search alpha, max atom move = 1 1.99112e-05 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68571 | 0.68571 | 0.68571 | 0.0 | 67.85 Neigh | 0.18488 | 0.18488 | 0.18488 | 0.0 | 18.29 Comm | 0.042801 | 0.042801 | 0.042801 | 0.0 | 4.23 Output | 0.0005188 | 0.0005188 | 0.0005188 | 0.0 | 0.05 Modify | 0.0006938 | 0.0006938 | 0.0006938 | 0.0 | 0.07 Other | | 0.09605 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48359 ave 48359 max 48359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48359 Ave neighs/atom = 416.888 Neighbor list builds = 178 Dangerous builds = 129 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1188792 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1188792 -128.69314 -128.69314 -35.774309 -8.1937616 11.544757 -110.67392 -128.69314 0 1188800 -128.6935 -128.6935 -1.4299087 -11.177353 -14.949136 21.836763 -128.6935 0 1188900 -128.69367 -128.69367 0.02720125 -0.64619039 0.67900295 0.048791191 -128.69367 0 1189000 -128.69367 -128.69367 -0.30095542 -0.72260738 0.056588922 -0.23684781 -128.69367 0 1189100 -128.69367 -128.69367 -0.16077847 0.03673259 -0.32231362 -0.19675439 -128.69367 0 1189200 -128.69367 -128.69367 0.0099187124 0.0090674342 0.012918808 0.0077698954 -128.69367 0 1189214 -128.69367 -128.69367 0.020583401 0.031356363 0.02840862 0.0019852206 -128.69367 0 Loop time of 0.775284 on 1 procs for 422 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.693142333 -128.693674596 -128.693674596 Force two-norm initial, final = 0.319167 0.000126657 Force max component initial, final = 0.310252 8.78903e-05 Final line search alpha, max atom move = 1 8.78903e-05 Iterations, force evaluations = 422 844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57328 | 0.57328 | 0.57328 | 0.0 | 73.94 Neigh | 0.090251 | 0.090251 | 0.090251 | 0.0 | 11.64 Comm | 0.031534 | 0.031534 | 0.031534 | 0.0 | 4.07 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.02 Modify | 0.00058985 | 0.00058985 | 0.00058985 | 0.0 | 0.08 Other | | 0.07946 | | | 10.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48377 ave 48377 max 48377 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48377 Ave neighs/atom = 417.043 Neighbor list builds = 84 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1189214 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1189214 -128.61293 -128.61293 152.47952 -19.968137 7.6968497 469.70985 -128.61293 0 1189300 -128.62084 -128.62084 -5.8579495 -1.2030248 -14.218879 -2.1519449 -128.62084 0 1189400 -128.62099 -128.62099 0.78270756 0.88120872 1.3732089 0.093705039 -128.62099 0 1189500 -128.62099 -128.62099 0.017198889 0.02588232 0.16513508 -0.13942073 -128.62099 0 1189600 -128.62099 -128.62099 0.12722843 -0.23082825 0.35646487 0.25604867 -128.62099 0 1189700 -128.62099 -128.62099 0.0010652077 -1.3585991e-05 0.0026071468 0.00060206245 -128.62099 0 1189800 -128.62099 -128.62099 3.0551264e-06 1.151394e-05 6.4472645e-06 -8.7958251e-06 -128.62099 0 1189900 -128.62099 -128.62099 3.5488688e-07 8.3161849e-07 -1.1570205e-09 2.3419916e-07 -128.62099 0 1189970 -128.62099 -128.62099 5.9200228e-09 1.6381382e-08 3.068302e-08 -2.9304334e-08 -128.62099 0 Loop time of 1.41124 on 1 procs for 756 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.612930493 -128.620991278 -128.620991278 Force two-norm initial, final = 1.34495 7.44173e-10 Force max component initial, final = 1.31656 1.41588e-10 Final line search alpha, max atom move = 1 1.41588e-10 Iterations, force evaluations = 756 1512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0612 | 1.0612 | 1.0612 | 0.0 | 75.20 Neigh | 0.143 | 0.143 | 0.143 | 0.0 | 10.13 Comm | 0.05625 | 0.05625 | 0.05625 | 0.0 | 3.99 Output | 0.00021696 | 0.00021696 | 0.00021696 | 0.0 | 0.02 Modify | 0.0010617 | 0.0010617 | 0.0010617 | 0.0 | 0.08 Other | | 0.1495 | | | 10.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48335 ave 48335 max 48335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48335 Ave neighs/atom = 416.681 Neighbor list builds = 125 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1189970 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1189970 -128.55307 -128.55307 127.67738 -26.766899 8.5530212 401.24601 -128.55307 0 1190000 -128.55856 -128.55856 -51.661156 -116.85262 -25.862603 -12.268247 -128.55856 0 1190100 -128.55904 -128.55904 -0.62729794 -1.8166671 -2.4991453 2.4339186 -128.55904 0 1190200 -128.55905 -128.55905 1.6733184 0.58362169 0.96329272 3.4730408 -128.55905 0 1190300 -128.55905 -128.55905 -0.22007096 -1.9079705 1.3860579 -0.13830028 -128.55905 0 1190400 -128.55905 -128.55905 0.0094166046 -0.18747709 0.028691923 0.18703498 -128.55905 0 1190500 -128.55905 -128.55905 -0.053576248 -0.02953364 -0.08566632 -0.045528784 -128.55905 0 1190600 -128.55905 -128.55905 -0.021315177 -0.023617971 -0.044273202 0.0039456409 -128.55905 0 1190700 -128.55905 -128.55905 0.0034573126 0.028184101 -0.012404962 -0.0054072011 -128.55905 0 1190800 -128.55905 -128.55905 0.003470142 0.0028530686 0.00061274281 0.0069446145 -128.55905 0 1190900 -128.55905 -128.55905 1.0385388e-05 8.9453884e-06 -2.1180967e-05 4.3391742e-05 -128.55905 0 1191000 -128.55905 -128.55905 1.7734968e-07 2.6184981e-07 9.7393991e-07 -7.0374068e-07 -128.55905 0 1191100 -128.55905 -128.55905 -9.9407749e-10 -2.0576714e-09 -1.0241346e-09 9.9573549e-11 -128.55905 0 1191115 -128.55905 -128.55905 4.4403509e-10 6.8011338e-10 8.4715666e-11 5.6727622e-10 -128.55905 0 Loop time of 2.11323 on 1 procs for 1145 steps with 116 atoms 93.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.55306734 -128.559049239 -128.559049239 Force two-norm initial, final = 1.15085 5.40087e-12 Force max component initial, final = 1.12523 1.9082e-12 Final line search alpha, max atom move = 1 1.9082e-12 Iterations, force evaluations = 1145 2290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6469 | 1.6469 | 1.6469 | 0.0 | 77.93 Neigh | 0.14559 | 0.14559 | 0.14559 | 0.0 | 6.89 Comm | 0.10625 | 0.10625 | 0.10625 | 0.0 | 5.03 Output | 0.00032902 | 0.00032902 | 0.00032902 | 0.0 | 0.02 Modify | 0.0016706 | 0.0016706 | 0.0016706 | 0.0 | 0.08 Other | | 0.2125 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48327 ave 48327 max 48327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48327 Ave neighs/atom = 416.612 Neighbor list builds = 124 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1191115 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1191115 -128.50358 -128.50358 105.80222 -24.874592 7.2461792 335.03508 -128.50358 0 1191200 -128.50771 -128.50771 -7.2640472 3.7532253 -18.293894 -7.2514734 -128.50771 0 1191300 -128.50778 -128.50778 -0.25880634 -0.1657406 -0.11421401 -0.49646439 -128.50778 0 1191400 -128.50778 -128.50778 0.096540474 -0.1973622 0.35581035 0.13117327 -128.50778 0 1191500 -128.50778 -128.50778 0.0073651082 0.03185361 0.010920103 -0.020678389 -128.50778 0 1191600 -128.50778 -128.50778 0.0011581567 -0.0029866096 -0.0036390186 0.010100098 -128.50778 0 1191643 -128.50778 -128.50778 -0.0016668481 0.013449101 -0.021014325 0.0025646794 -128.50778 0 Loop time of 1.0089 on 1 procs for 528 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.503575593 -128.507778304 -128.507778304 Force two-norm initial, final = 0.96141 7.05095e-05 Force max component initial, final = 0.939957 5.89762e-05 Final line search alpha, max atom move = 1 5.89762e-05 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6913 | 0.6913 | 0.6913 | 0.0 | 68.52 Neigh | 0.17723 | 0.17723 | 0.17723 | 0.0 | 17.57 Comm | 0.044059 | 0.044059 | 0.044059 | 0.0 | 4.37 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.02 Modify | 0.00086474 | 0.00086474 | 0.00086474 | 0.0 | 0.09 Other | | 0.09527 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48271 ave 48271 max 48271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48271 Ave neighs/atom = 416.129 Neighbor list builds = 169 Dangerous builds = 112 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1191643 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1191643 -128.46414 -128.46414 82.230533 -24.318163 4.8976103 266.11215 -128.46414 0 1191700 -128.46669 -128.46669 -1.9424786 -3.5430719 0.070220816 -2.3545847 -128.46669 0 1191800 -128.46685 -128.46685 1.4569857 -1.3126139 1.8405783 3.8429929 -128.46685 0 1191900 -128.46685 -128.46685 -0.1764602 -0.05216584 -0.15751802 -0.31969673 -128.46685 0 1192000 -128.46685 -128.46685 -0.12917523 -0.26122602 0.22267011 -0.34896978 -128.46685 0 1192100 -128.46685 -128.46685 -9.4729827e-05 -0.00066863655 0.0019849981 -0.001600551 -128.46685 0 1192153 -128.46685 -128.46685 0.004720074 0.0088986027 0.00454191 0.00071970927 -128.46685 0 Loop time of 0.921028 on 1 procs for 510 steps with 116 atoms 95.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.464141392 -128.466849886 -128.466849886 Force two-norm initial, final = 0.764836 2.81792e-05 Force max component initial, final = 0.746867 2.4983e-05 Final line search alpha, max atom move = 1 2.4983e-05 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70643 | 0.70643 | 0.70643 | 0.0 | 76.70 Neigh | 0.089134 | 0.089134 | 0.089134 | 0.0 | 9.68 Comm | 0.035102 | 0.035102 | 0.035102 | 0.0 | 3.81 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.02 Modify | 0.00060654 | 0.00060654 | 0.00060654 | 0.0 | 0.07 Other | | 0.0896 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48167 ave 48167 max 48167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48167 Ave neighs/atom = 415.233 Neighbor list builds = 84 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1192153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1192153 -128.43433 -128.43433 62.898787 -18.437559 4.5765487 202.55737 -128.43433 0 1192200 -128.43584 -128.43584 -4.8561057 5.6788086 -7.593674 -12.653452 -128.43584 0 1192300 -128.4359 -128.4359 -0.55994475 -0.1498935 -0.69989299 -0.83004776 -128.4359 0 1192400 -128.43591 -128.43591 0.20304131 0.27194399 0.16820147 0.16897847 -128.43591 0 1192500 -128.43591 -128.43591 -0.20945726 -0.15092157 -0.35382496 -0.12362526 -128.43591 0 1192600 -128.43591 -128.43591 0.043665398 0.018922529 0.062190335 0.04988333 -128.43591 0 1192700 -128.43591 -128.43591 0.0001684444 0.0018736938 -0.0012177609 -0.00015059971 -128.43591 0 1192795 -128.43591 -128.43591 -2.123627e-05 -0.00015282089 0.00018582155 -9.6709469e-05 -128.43591 0 Loop time of 1.07448 on 1 procs for 642 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.434327878 -128.43590728 -128.43590728 Force two-norm initial, final = 0.582108 7.31079e-07 Force max component initial, final = 0.568665 5.2179e-07 Final line search alpha, max atom move = 1 5.2179e-07 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81439 | 0.81439 | 0.81439 | 0.0 | 75.79 Neigh | 0.10458 | 0.10458 | 0.10458 | 0.0 | 9.73 Comm | 0.044837 | 0.044837 | 0.044837 | 0.0 | 4.17 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.02 Modify | 0.00096679 | 0.00096679 | 0.00096679 | 0.0 | 0.09 Other | | 0.1095 | | | 10.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48167 ave 48167 max 48167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48167 Ave neighs/atom = 415.233 Neighbor list builds = 102 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1192795 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1192795 -128.41378 -128.41378 43.360232 -13.69102 4.0882139 139.6835 -128.41378 0 1192800 -128.41416 -128.41416 -180.14204 -210.23235 -204.85299 -125.34077 -128.41416 0 1192900 -128.41453 -128.41453 2.5256428 5.9273974 -0.3733886 2.0229195 -128.41453 0 1193000 -128.41454 -128.41454 0.05248909 -0.10300643 0.056031826 0.20444188 -128.41454 0 1193100 -128.41454 -128.41454 -0.045510281 -0.067547796 -0.026295557 -0.04268749 -128.41454 0 1193200 -128.41454 -128.41454 -0.041614522 -0.082727212 -0.042676151 0.0005597965 -128.41454 0 1193210 -128.41454 -128.41454 -0.024284903 -0.0091673265 -0.027715587 -0.035971794 -128.41454 0 Loop time of 0.701378 on 1 procs for 415 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.413778168 -128.414538929 -128.414538929 Force two-norm initial, final = 0.401723 0.00014543 Force max component initial, final = 0.392243 0.000101012 Final line search alpha, max atom move = 1 0.000101012 Iterations, force evaluations = 415 830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52291 | 0.52291 | 0.52291 | 0.0 | 74.55 Neigh | 0.078885 | 0.078885 | 0.078885 | 0.0 | 11.25 Comm | 0.028849 | 0.028849 | 0.028849 | 0.0 | 4.11 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.03 Modify | 0.00059366 | 0.00059366 | 0.00059366 | 0.0 | 0.08 Other | | 0.06996 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48167 ave 48167 max 48167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48167 Ave neighs/atom = 415.233 Neighbor list builds = 76 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1193210 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1193210 -128.40218 -128.40218 25.032667 -5.3637479 1.5173828 78.944368 -128.40218 0 1193300 -128.40242 -128.40242 -0.41324531 2.9005445 -1.0135141 -3.1267664 -128.40242 0 1193400 -128.40242 -128.40242 -0.080164527 -0.05536543 -0.08306193 -0.10206622 -128.40242 0 1193500 -128.40242 -128.40242 -0.1880917 -0.023751768 -0.20408678 -0.33643656 -128.40242 0 1193600 -128.40242 -128.40242 -0.013093463 -0.01075011 -0.017362026 -0.011168254 -128.40242 0 1193700 -128.40242 -128.40242 -9.7541729e-08 -0.00017900052 -6.4783731e-05 0.00024349162 -128.40242 0 1193781 -128.40242 -128.40242 7.8742168e-08 -6.1760008e-07 -2.4214257e-06 3.2752523e-06 -128.40242 0 Loop time of 0.901406 on 1 procs for 571 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.402177469 -128.402422837 -128.402422837 Force two-norm initial, final = 0.226412 2.35622e-08 Force max component initial, final = 0.221719 9.19872e-09 Final line search alpha, max atom move = 1 9.19872e-09 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72386 | 0.72386 | 0.72386 | 0.0 | 80.30 Neigh | 0.043882 | 0.043882 | 0.043882 | 0.0 | 4.87 Comm | 0.035331 | 0.035331 | 0.035331 | 0.0 | 3.92 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.02 Modify | 0.00078559 | 0.00078559 | 0.00078559 | 0.0 | 0.09 Other | | 0.09739 | | | 10.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48167 ave 48167 max 48167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48167 Ave neighs/atom = 415.233 Neighbor list builds = 40 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1193781 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1193781 -128.39948 -128.39948 5.8777513 -2.2337112 0.82016877 19.046796 -128.39948 0 1193800 -128.3995 -128.3995 2.7839945 -1.57152 5.1562146 4.767289 -128.3995 0 1193900 -128.3995 -128.3995 -0.10395691 -0.27523423 0.068270916 -0.10490743 -128.3995 0 1194000 -128.3995 -128.3995 -0.13269015 -0.0034563116 -0.2261514 -0.16846273 -128.3995 0 1194100 -128.3995 -128.3995 -0.12738848 -0.1317455 -0.089853143 -0.16056679 -128.3995 0 1194200 -128.3995 -128.3995 -0.020805275 -0.11668678 -0.016913043 0.071184002 -128.3995 0 1194300 -128.3995 -128.3995 -0.0019281131 -0.0012712331 -0.001711957 -0.0028011492 -128.3995 0 1194390 -128.3995 -128.3995 0.00033788679 0.00038245937 0.00060500226 2.6198734e-05 -128.3995 0 Loop time of 0.923257 on 1 procs for 609 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.399482872 -128.399497557 -128.399497557 Force two-norm initial, final = 0.0549188 4.13973e-06 Force max component initial, final = 0.0534989 1.69937e-06 Final line search alpha, max atom move = 1 1.69937e-06 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77394 | 0.77394 | 0.77394 | 0.0 | 83.83 Neigh | 0.011678 | 0.011678 | 0.011678 | 0.0 | 1.26 Comm | 0.034523 | 0.034523 | 0.034523 | 0.0 | 3.74 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.02 Modify | 0.00076365 | 0.00076365 | 0.00076365 | 0.0 | 0.08 Other | | 0.1022 | | | 11.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48191 ave 48191 max 48191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48191 Ave neighs/atom = 415.44 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1194390 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1194390 -128.4056 -128.4056 -11.236809 4.8431941 -0.442931 -38.11069 -128.4056 0 1194400 -128.40564 -128.40564 -1.474964 0.47366428 -9.6735616 4.7750055 -128.40564 0 1194500 -128.40566 -128.40566 -0.12637821 -0.044245709 -0.87287325 0.53798435 -128.40566 0 1194600 -128.40566 -128.40566 0.39067508 0.26082437 0.71969596 0.19150492 -128.40566 0 1194700 -128.40566 -128.40566 -0.11216337 0.25686953 -0.50364913 -0.089710516 -128.40566 0 1194800 -128.40566 -128.40566 -0.00035460299 -0.0018255397 -0.0020157641 0.0027774948 -128.40566 0 1194900 -128.40566 -128.40566 2.0141301e-05 6.1564368e-06 6.3092276e-05 -8.8248091e-06 -128.40566 0 1194960 -128.40566 -128.40566 -3.3997639e-05 0.00020206001 -0.00020394392 -0.000100109 -128.40566 0 Loop time of 0.872356 on 1 procs for 570 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.40559601 -128.40565623 -128.40565623 Force two-norm initial, final = 0.109943 8.60469e-07 Force max component initial, final = 0.107048 5.7283e-07 Final line search alpha, max atom move = 1 5.7283e-07 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7178 | 0.7178 | 0.7178 | 0.0 | 82.28 Neigh | 0.024598 | 0.024598 | 0.024598 | 0.0 | 2.82 Comm | 0.033669 | 0.033669 | 0.033669 | 0.0 | 3.86 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.02 Modify | 0.00083852 | 0.00083852 | 0.00083852 | 0.0 | 0.10 Other | | 0.0953 | | | 10.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48199 ave 48199 max 48199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48199 Ave neighs/atom = 415.509 Neighbor list builds = 24 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1194960 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1194960 -128.42056 -128.42056 -29.066862 9.7239931 -2.1670848 -94.757493 -128.42056 0 1195000 -128.4209 -128.4209 -3.8130745 -10.48791 -2.7671569 1.8158429 -128.4209 0 1195100 -128.42093 -128.42093 -0.11233633 0.061312105 -0.3016816 -0.096639499 -128.42093 0 1195200 -128.42093 -128.42093 0.032946029 -0.011541899 -0.0067607415 0.11714073 -128.42093 0 1195300 -128.42093 -128.42093 -0.014555119 -0.0033107536 -0.014387754 -0.025966849 -128.42093 0 1195400 -128.42093 -128.42093 -0.00081398837 0.0031975767 -0.0037220531 -0.0019174887 -128.42093 0 1195500 -128.42093 -128.42093 -1.3359539e-06 2.2206996e-05 -2.2332274e-05 -3.8825843e-06 -128.42093 0 1195600 -128.42093 -128.42093 2.0387245e-07 1.5102101e-07 2.9081461e-08 4.3151489e-07 -128.42093 0 1195601 -128.42093 -128.42093 -1.1123728e-07 -1.7618532e-07 -2.3501058e-07 7.7484064e-08 -128.42093 0 Loop time of 1.01754 on 1 procs for 641 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.420559008 -128.420934588 -128.420934588 Force two-norm initial, final = 0.272598 8.56887e-10 Force max component initial, final = 0.26615 6.60016e-10 Final line search alpha, max atom move = 1 6.60016e-10 Iterations, force evaluations = 641 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81219 | 0.81219 | 0.81219 | 0.0 | 79.82 Neigh | 0.057089 | 0.057089 | 0.057089 | 0.0 | 5.61 Comm | 0.039184 | 0.039184 | 0.039184 | 0.0 | 3.85 Output | 0.00020671 | 0.00020671 | 0.00020671 | 0.0 | 0.02 Modify | 0.00076604 | 0.00076604 | 0.00076604 | 0.0 | 0.08 Other | | 0.1081 | | | 10.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48199 ave 48199 max 48199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48199 Ave neighs/atom = 415.509 Neighbor list builds = 54 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1195601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1195601 -128.44462 -128.44462 -46.699773 13.031089 -3.6110636 -149.51934 -128.44462 0 1195700 -128.44556 -128.44556 0.95544195 2.9245898 0.94685492 -1.0051188 -128.44556 0 1195800 -128.44557 -128.44557 -0.15533145 -0.1323209 -0.18324922 -0.15042424 -128.44557 0 1195900 -128.44557 -128.44557 0.038284715 0.1691221 0.10999414 -0.16426209 -128.44557 0 1196000 -128.44557 -128.44557 0.0022976239 -0.033831866 -0.0056336975 0.046358435 -128.44557 0 1196100 -128.44557 -128.44557 -0.00030930494 0.00096634784 -0.00023325498 -0.0016610077 -128.44557 0 1196200 -128.44557 -128.44557 -0.00017806098 -0.0012859154 0.00030388296 0.0004478495 -128.44557 0 1196300 -128.44557 -128.44557 -0.00089735482 -0.00050001812 -0.0028148292 0.00062278289 -128.44557 0 1196400 -128.44557 -128.44557 -2.7701097e-08 -2.8978495e-08 -2.8127867e-08 -2.5996929e-08 -128.44557 0 1196500 -128.44557 -128.44557 -8.5182246e-10 -1.113026e-09 -1.6219491e-09 1.7950767e-10 -128.44557 0 1196528 -128.44557 -128.44557 -5.5387067e-10 -1.1562412e-09 -2.3716858e-10 -2.6820226e-10 -128.44557 0 Loop time of 1.51936 on 1 procs for 927 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.444615192 -128.445572425 -128.445572425 Force two-norm initial, final = 0.429587 6.33704e-12 Force max component initial, final = 0.419913 3.24655e-12 Final line search alpha, max atom move = 1 3.24655e-12 Iterations, force evaluations = 927 1854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1761 | 1.1761 | 1.1761 | 0.0 | 77.41 Neigh | 0.12404 | 0.12404 | 0.12404 | 0.0 | 8.16 Comm | 0.060574 | 0.060574 | 0.060574 | 0.0 | 3.99 Output | 0.00025868 | 0.00025868 | 0.00025868 | 0.0 | 0.02 Modify | 0.0012233 | 0.0012233 | 0.0012233 | 0.0 | 0.08 Other | | 0.1572 | | | 10.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48199 ave 48199 max 48199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48199 Ave neighs/atom = 415.509 Neighbor list builds = 118 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1196528 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1196528 -128.47808 -128.47808 -63.101343 17.06851 -3.007346 -203.36519 -128.47808 0 1196600 -128.47984 -128.47984 -4.0780595 -2.3923614 -6.9199231 -2.9218941 -128.47984 0 1196700 -128.47988 -128.47988 0.052723054 0.081297837 0.13935042 -0.062479092 -128.47988 0 1196800 -128.47989 -128.47989 0.013642976 0.040038519 -0.025864339 0.026754748 -128.47989 0 1196900 -128.47989 -128.47989 -0.0096342403 0.0048715075 -0.011051713 -0.022722516 -128.47989 0 1197000 -128.47989 -128.47989 -0.0013023451 -0.0016272438 -0.0017537193 -0.00052607219 -128.47989 0 1197100 -128.47989 -128.47989 -0.012127059 -0.0092706238 -0.016828043 -0.010282511 -128.47989 0 1197200 -128.47989 -128.47989 -0.0015485954 -0.0019396735 -0.0012488431 -0.0014572695 -128.47989 0 1197300 -128.47989 -128.47989 1.0982589e-06 1.0549918e-06 1.1461469e-06 1.0936381e-06 -128.47989 0 1197306 -128.47989 -128.47989 6.7271388e-09 3.0498808e-08 1.7662362e-08 -2.7979754e-08 -128.47989 0 Loop time of 1.26602 on 1 procs for 778 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -128.478079858 -128.47988635 -128.47988635 Force two-norm initial, final = 0.584014 4.41502e-10 Force max component initial, final = 0.571027 1.01423e-10 Final line search alpha, max atom move = 0.5 5.07117e-11 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96161 | 0.96161 | 0.96161 | 0.0 | 75.95 Neigh | 0.12644 | 0.12644 | 0.12644 | 0.0 | 9.99 Comm | 0.050821 | 0.050821 | 0.050821 | 0.0 | 4.01 Output | 0.00022817 | 0.00022817 | 0.00022817 | 0.0 | 0.02 Modify | 0.001065 | 0.001065 | 0.001065 | 0.0 | 0.08 Other | | 0.1259 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48231 ave 48231 max 48231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48231 Ave neighs/atom = 415.784 Neighbor list builds = 118 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1197306 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1197306 -128.52131 -128.52131 -81.638693 19.112315 -6.8362898 -257.1921 -128.52131 0 1197400 -128.52423 -128.52423 -11.368893 -16.720722 -16.006578 -1.3793788 -128.52423 0 1197500 -128.52425 -128.52425 0.12140026 0.493964 -0.49064337 0.36088016 -128.52425 0 1197600 -128.52425 -128.52425 -0.1000174 0.10305645 -0.1924473 -0.21066134 -128.52425 0 1197700 -128.52425 -128.52425 -0.13512289 -0.32105409 -0.09314805 0.0088334722 -128.52425 0 1197800 -128.52425 -128.52425 0.011193316 0.052751672 -0.014139678 -0.005032045 -128.52425 0 1197900 -128.52425 -128.52425 0.00013137633 -0.0029418311 -7.0731529e-05 0.0034066916 -128.52425 0 1198000 -128.52425 -128.52425 -0.0007066956 -0.00016126638 -0.00092429054 -0.0010345299 -128.52425 0 1198100 -128.52425 -128.52425 -9.4648234e-08 1.1342295e-07 -3.5119429e-07 -4.6173357e-08 -128.52425 0 1198134 -128.52425 -128.52425 4.5901988e-08 3.5330112e-08 5.343709e-08 4.8938762e-08 -128.52425 0 Loop time of 1.3758 on 1 procs for 828 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.521314083 -128.524254241 -128.524254241 Force two-norm initial, final = 0.73812 2.32542e-10 Force max component initial, final = 0.721982 1.49963e-10 Final line search alpha, max atom move = 1 1.49963e-10 Iterations, force evaluations = 828 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0418 | 1.0418 | 1.0418 | 0.0 | 75.73 Neigh | 0.13776 | 0.13776 | 0.13776 | 0.0 | 10.01 Comm | 0.055951 | 0.055951 | 0.055951 | 0.0 | 4.07 Output | 0.0002172 | 0.0002172 | 0.0002172 | 0.0 | 0.02 Modify | 0.0011802 | 0.0011802 | 0.0011802 | 0.0 | 0.09 Other | | 0.1389 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48311 ave 48311 max 48311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48311 Ave neighs/atom = 416.474 Neighbor list builds = 130 Dangerous builds = 92 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1198134 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1198134 -128.5748 -128.5748 -96.723075 22.144776 -6.0706362 -306.24337 -128.5748 0 1198200 -128.57897 -128.57897 3.2360829 4.4437834 4.4261834 0.83828193 -128.57897 0 1198300 -128.57909 -128.57909 -0.1744487 -1.5654258 1.2405861 -0.19850635 -128.57909 0 1198400 -128.57909 -128.57909 0.0015000993 0.0028808602 0.020237649 -0.018618211 -128.57909 0 1198500 -128.57909 -128.57909 -0.0028462731 -0.0068610792 0.0036053175 -0.0052830577 -128.57909 0 1198520 -128.57909 -128.57909 -0.006566278 -0.0097048869 -0.0088191003 -0.0011748467 -128.57909 0 Loop time of 0.728443 on 1 procs for 386 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.574795428 -128.579093951 -128.579093951 Force two-norm initial, final = 0.878821 6.7344e-05 Force max component initial, final = 0.859395 2.72224e-05 Final line search alpha, max atom move = 1 2.72224e-05 Iterations, force evaluations = 386 772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48481 | 0.48481 | 0.48481 | 0.0 | 66.55 Neigh | 0.14755 | 0.14755 | 0.14755 | 0.0 | 20.25 Comm | 0.030697 | 0.030697 | 0.030697 | 0.0 | 4.21 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.02 Modify | 0.00044632 | 0.00044632 | 0.00044632 | 0.0 | 0.06 Other | | 0.06483 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48343 ave 48343 max 48343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48343 Ave neighs/atom = 416.75 Neighbor list builds = 138 Dangerous builds = 92 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1198520 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1198520 -128.63875 -128.63875 -114.30389 19.850075 -6.6226952 -356.13904 -128.63875 0 1198600 -128.64453 -128.64453 -4.1202737 14.822611 0.59362908 -27.777061 -128.64453 0 1198700 -128.64465 -128.64465 3.1001943 3.3541189 0.72403804 5.222426 -128.64465 0 1198800 -128.64466 -128.64466 0.020872938 0.062664761 0.1399154 -0.13996135 -128.64466 0 1198900 -128.64466 -128.64466 -0.03794536 -0.025541144 -0.15507012 0.066775179 -128.64466 0 1199000 -128.64466 -128.64466 0.1877424 0.24395997 0.24761696 0.071650275 -128.64466 0 1199100 -128.64466 -128.64466 -0.0035983507 0.006006144 -0.0092753836 -0.0075258125 -128.64466 0 1199200 -128.64466 -128.64466 0.00081503654 -0.014635848 0.010004288 0.0070766697 -128.64466 0 1199300 -128.64466 -128.64466 -4.512372e-05 -0.001129946 0.0025137298 -0.001519155 -128.64466 0 1199400 -128.64466 -128.64466 -1.6564087e-05 -2.5564638e-05 -9.9888926e-06 -1.4138731e-05 -128.64466 0 1199500 -128.64466 -128.64466 6.061767e-08 1.5501819e-07 -2.4645647e-07 2.7329129e-07 -128.64466 0 1199543 -128.64466 -128.64466 1.9883747e-11 -4.5724136e-09 8.3880797e-09 -3.7560149e-09 -128.64466 0 Loop time of 1.65077 on 1 procs for 1023 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.638745772 -128.644656421 -128.644656421 Force two-norm initial, final = 1.02074 2.88508e-11 Force max component initial, final = 0.999025 2.35203e-11 Final line search alpha, max atom move = 1 2.35203e-11 Iterations, force evaluations = 1023 2046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2613 | 1.2613 | 1.2613 | 0.0 | 76.41 Neigh | 0.15596 | 0.15596 | 0.15596 | 0.0 | 9.45 Comm | 0.066616 | 0.066616 | 0.066616 | 0.0 | 4.04 Output | 0.00032544 | 0.00032544 | 0.00032544 | 0.0 | 0.02 Modify | 0.0013039 | 0.0013039 | 0.0013039 | 0.0 | 0.08 Other | | 0.1653 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48335 ave 48335 max 48335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48335 Ave neighs/atom = 416.681 Neighbor list builds = 156 Dangerous builds = 117 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1199543 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1199543 -128.71314 -128.71314 -129.32069 17.205607 -5.7884043 -399.37928 -128.71314 0 1199600 -128.72032 -128.72032 -0.40027055 8.7446471 -6.892782 -3.0526768 -128.72032 0 1199700 -128.72079 -128.72079 -0.99124664 -1.651412 -1.0399302 -0.28239772 -128.72079 0 1199800 -128.72079 -128.72079 0.45069369 1.4699722 1.275467 -1.3933581 -128.72079 0 1199900 -128.72079 -128.72079 0.032520312 -0.012024832 0.2913603 -0.18177453 -128.72079 0 1200000 -128.72079 -128.72079 0.001029017 0.002018027 -0.0033055911 0.0043746152 -128.72079 0 1200100 -128.72079 -128.72079 0.010990621 -0.011583649 0.023916731 0.02063878 -128.72079 0 1200200 -128.72079 -128.72079 0.00014845743 0.00075097203 0.00015656946 -0.00046216921 -128.72079 0 1200300 -128.72079 -128.72079 1.7327158e-07 -0.00014928076 0.00015243838 -2.6378039e-06 -128.72079 0 1200327 -128.72079 -128.72079 -2.3185036e-07 -2.3621391e-07 -2.3729831e-07 -2.2203885e-07 -128.72079 0 Loop time of 1.33074 on 1 procs for 784 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.713141194 -128.720790328 -128.720790328 Force two-norm initial, final = 1.14392 1.37359e-09 Force max component initial, final = 1.11981 6.6505e-10 Final line search alpha, max atom move = 1 6.6505e-10 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98751 | 0.98751 | 0.98751 | 0.0 | 74.21 Neigh | 0.15587 | 0.15587 | 0.15587 | 0.0 | 11.71 Comm | 0.054371 | 0.054371 | 0.054371 | 0.0 | 4.09 Output | 0.0002284 | 0.0002284 | 0.0002284 | 0.0 | 0.02 Modify | 0.0010812 | 0.0010812 | 0.0010812 | 0.0 | 0.08 Other | | 0.1317 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48397 ave 48397 max 48397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48397 Ave neighs/atom = 417.216 Neighbor list builds = 143 Dangerous builds = 97 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1200327 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1200327 -128.79719 -128.79719 -143.57151 10.908196 -5.5785915 -436.04413 -128.79719 0 1200400 -128.80599 -128.80599 -12.312304 3.4627301 -48.634984 8.2353406 -128.80599 0 1200500 -128.8064 -128.8064 1.9738526 0.80098292 3.0411709 2.0794039 -128.8064 0 1200600 -128.80642 -128.80642 0.12854844 0.079600714 0.10240762 0.20363699 -128.80642 0 1200700 -128.80642 -128.80642 -0.24291979 -1.7215101 0.31531606 0.67743468 -128.80642 0 1200800 -128.80642 -128.80642 -0.00064420268 0.023321004 -0.031019881 0.0057662685 -128.80642 0 1200900 -128.80642 -128.80642 0.0078741715 0.0020524809 0.016482464 0.0050875699 -128.80642 0 1201000 -128.80642 -128.80642 0.0062014438 0.006678416 0.0037745713 0.0081513443 -128.80642 0 1201001 -128.80642 -128.80642 -0.0039036 -0.00064699046 -0.0020688626 -0.0089949469 -128.80642 0 Loop time of 1.21177 on 1 procs for 674 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.797189333 -128.806424025 -128.806424025 Force two-norm initial, final = 1.24799 3.66249e-05 Force max component initial, final = 1.22198 2.52087e-05 Final line search alpha, max atom move = 1 2.52087e-05 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84595 | 0.84595 | 0.84595 | 0.0 | 69.81 Neigh | 0.20254 | 0.20254 | 0.20254 | 0.0 | 16.71 Comm | 0.050149 | 0.050149 | 0.050149 | 0.0 | 4.14 Output | 0.00020528 | 0.00020528 | 0.00020528 | 0.0 | 0.02 Modify | 0.00081396 | 0.00081396 | 0.00081396 | 0.0 | 0.07 Other | | 0.1121 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48413 ave 48413 max 48413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48413 Ave neighs/atom = 417.353 Neighbor list builds = 181 Dangerous builds = 113 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1201001 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1201001 -128.88846 -128.88846 -150.64489 2.2294854 -1.247123 -452.91702 -128.88846 0 1201100 -128.89853 -128.89853 16.373344 0.17310596 30.240423 18.706503 -128.89853 0 1201200 -128.89868 -128.89868 -0.63721281 -0.19034358 -1.0125521 -0.70874278 -128.89868 0 1201300 -128.89869 -128.89869 -0.26203198 -0.2523981 -0.25078017 -0.28291766 -128.89869 0 1201400 -128.89869 -128.89869 0.0012278064 0.00061590059 0.0019401983 0.0011273204 -128.89869 0 1201500 -128.89869 -128.89869 0.00032661012 -5.7420614e-05 0.00034013099 0.00069711999 -128.89869 0 1201600 -128.89869 -128.89869 4.9340895e-06 2.0436595e-05 -1.965624e-05 1.4021914e-05 -128.89869 0 1201700 -128.89869 -128.89869 2.9320251e-07 4.0413748e-07 3.5089644e-07 1.2457361e-07 -128.89869 0 1201755 -128.89869 -128.89869 4.8397439e-09 3.2294499e-09 5.3564477e-09 5.9333341e-09 -128.89869 0 Loop time of 1.2993 on 1 procs for 754 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.888462939 -128.898687311 -128.898687311 Force two-norm initial, final = 1.29613 3.82542e-11 Force max component initial, final = 1.26857 1.66196e-11 Final line search alpha, max atom move = 1 1.66196e-11 Iterations, force evaluations = 754 1508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94466 | 0.94466 | 0.94466 | 0.0 | 72.71 Neigh | 0.17406 | 0.17406 | 0.17406 | 0.0 | 13.40 Comm | 0.054094 | 0.054094 | 0.054094 | 0.0 | 4.16 Output | 0.0001862 | 0.0001862 | 0.0001862 | 0.0 | 0.01 Modify | 0.0010295 | 0.0010295 | 0.0010295 | 0.0 | 0.08 Other | | 0.1253 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48413 ave 48413 max 48413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48413 Ave neighs/atom = 417.353 Neighbor list builds = 163 Dangerous builds = 111 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1201755 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1201755 -128.98197 -128.98197 -151.44643 -12.588986 5.4242958 -447.17459 -128.98197 0 1201800 -128.99137 -128.99137 -4.6263652 5.450336 -5.0445799 -14.284852 -128.99137 0 1201900 -128.99206 -128.99206 -12.042849 -1.0095351 -19.733277 -15.385734 -128.99206 0 1202000 -128.99212 -128.99212 0.62144344 0.27315058 -0.98954613 2.5807259 -128.99212 0 1202100 -128.99212 -128.99212 0.52620985 1.6860135 -0.1582895 0.050905504 -128.99212 0 1202200 -128.99212 -128.99212 -0.24298988 -0.24548745 -0.16790499 -0.3155772 -128.99212 0 1202300 -128.99212 -128.99212 0.039417475 0.076379406 -0.11067696 0.15254998 -128.99212 0 1202400 -128.99212 -128.99212 -0.012424958 0.032553332 -0.02644489 -0.043383317 -128.99212 0 1202500 -128.99212 -128.99212 -6.3821131e-05 -0.0016253882 0.0014770753 -4.3150552e-05 -128.99212 0 1202556 -128.99212 -128.99212 -0.018193609 -0.0048231402 -0.015183249 -0.03457444 -128.99212 0 Loop time of 1.37732 on 1 procs for 801 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.981974087 -128.992120993 -128.992120993 Force two-norm initial, final = 1.28035 0.000106706 Force max component initial, final = 1.25179 9.67929e-05 Final line search alpha, max atom move = 1 9.67929e-05 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0104 | 1.0104 | 1.0104 | 0.0 | 73.36 Neigh | 0.17613 | 0.17613 | 0.17613 | 0.0 | 12.79 Comm | 0.056009 | 0.056009 | 0.056009 | 0.0 | 4.07 Output | 0.00025988 | 0.00025988 | 0.00025988 | 0.0 | 0.02 Modify | 0.0010917 | 0.0010917 | 0.0010917 | 0.0 | 0.08 Other | | 0.1334 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48451 ave 48451 max 48451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48451 Ave neighs/atom = 417.681 Neighbor list builds = 174 Dangerous builds = 123 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1202556 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1202556 -129.06954 -129.06954 -140.38543 -31.670838 14.897182 -404.38263 -129.06954 0 1202600 -129.07741 -129.07741 -8.408355 -12.310609 -16.715836 3.8013802 -129.07741 0 1202700 -129.07788 -129.07788 0.91130849 -2.3364861 5.0649586 0.005452928 -129.07788 0 1202800 -129.07792 -129.07792 -1.2384793 -2.3791646 -1.909583 0.57330966 -129.07792 0 1202900 -129.07792 -129.07792 -0.14878254 0.43669241 0.79742361 -1.6804636 -129.07792 0 1203000 -129.07792 -129.07792 -0.033428338 -0.0067396438 -0.047674623 -0.045870749 -129.07792 0 1203100 -129.07792 -129.07792 -0.00023482746 -0.023979658 0.0080829653 0.015192211 -129.07792 0 1203200 -129.07792 -129.07792 -0.0016331663 0.012236933 -0.0085844838 -0.0085519482 -129.07792 0 1203300 -129.07792 -129.07792 -7.5380528e-05 -0.0001127378 -0.00012308989 9.6861092e-06 -129.07792 0 1203400 -129.07792 -129.07792 -3.294574e-06 -3.9981035e-06 -2.6076617e-06 -3.2779567e-06 -129.07792 0 1203497 -129.07792 -129.07792 -1.7392738e-08 -7.4292877e-08 -1.1714341e-07 1.3925807e-07 -129.07792 0 Loop time of 1.68145 on 1 procs for 941 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.069541057 -129.077918839 -129.077918839 Force two-norm initial, final = 1.16158 5.5838e-10 Force max component initial, final = 1.13139 3.89653e-10 Final line search alpha, max atom move = 1 3.89653e-10 Iterations, force evaluations = 941 1882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1889 | 1.1889 | 1.1889 | 0.0 | 70.71 Neigh | 0.26107 | 0.26107 | 0.26107 | 0.0 | 15.53 Comm | 0.07083 | 0.07083 | 0.07083 | 0.0 | 4.21 Output | 0.00025868 | 0.00025868 | 0.00025868 | 0.0 | 0.02 Modify | 0.0013237 | 0.0013237 | 0.0013237 | 0.0 | 0.08 Other | | 0.159 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48481 ave 48481 max 48481 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48481 Ave neighs/atom = 417.94 Neighbor list builds = 244 Dangerous builds = 174 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1203497 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1203497 -129.13947 -129.13947 -110.20694 -50.174729 31.781665 -312.22775 -129.13947 0 1203500 -129.13983 -129.13983 46.074923 25.174283 -98.245776 211.29626 -129.13983 0 1203600 -129.1443 -129.1443 1.420841 1.5730496 1.3976178 1.2918557 -129.1443 0 1203700 -129.14441 -129.14441 -1.1237601 -2.1114479 0.16965907 -1.4294916 -129.14441 0 1203800 -129.14441 -129.14441 -0.32909834 -0.83146185 -0.033111224 -0.12272194 -129.14441 0 1203900 -129.14441 -129.14441 -0.041839438 0.09348871 -0.3164585 0.097451475 -129.14441 0 1204000 -129.14441 -129.14441 -0.038512918 -0.053181834 -0.018444482 -0.043912439 -129.14441 0 1204100 -129.14441 -129.14441 -0.024270069 -0.054583991 -0.013161359 -0.0050648561 -129.14441 0 1204200 -129.14441 -129.14441 -0.0032846287 -0.0038482392 -0.004654109 -0.001351538 -129.14441 0 1204300 -129.14441 -129.14441 4.0625398e-07 1.7416324e-06 6.9200853e-07 -1.214879e-06 -129.14441 0 1204400 -129.14441 -129.14441 -3.9845991e-07 -3.1245536e-07 -2.8553232e-07 -5.9739205e-07 -129.14441 0 1204442 -129.14441 -129.14441 -2.9949716e-09 -4.1132313e-09 -6.185309e-10 -4.2531526e-09 -129.14441 0 Loop time of 1.57649 on 1 procs for 945 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.139469809 -129.14441055 -129.14441055 Force two-norm initial, final = 0.909168 3.82724e-11 Force max component initial, final = 0.873138 1.18948e-11 Final line search alpha, max atom move = 1 1.18948e-11 Iterations, force evaluations = 945 1890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1987 | 1.1987 | 1.1987 | 0.0 | 76.03 Neigh | 0.15485 | 0.15485 | 0.15485 | 0.0 | 9.82 Comm | 0.062918 | 0.062918 | 0.062918 | 0.0 | 3.99 Output | 0.00027537 | 0.00027537 | 0.00027537 | 0.0 | 0.02 Modify | 0.0012424 | 0.0012424 | 0.0012424 | 0.0 | 0.08 Other | | 0.1585 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48489 ave 48489 max 48489 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48489 Ave neighs/atom = 418.009 Neighbor list builds = 160 Dangerous builds = 113 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1204442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1204442 -129.17925 -129.17925 -63.041827 -68.932239 53.05989 -173.25313 -129.17925 0 1204500 -129.18069 -129.18069 -2.214108 -5.3852682 -0.79823602 -0.45881962 -129.18069 0 1204600 -129.18074 -129.18074 -0.17848889 0.29578215 -0.82697579 -0.0042730181 -129.18074 0 1204700 -129.18074 -129.18074 0.14501218 0.11113372 0.20883159 0.11507123 -129.18074 0 1204800 -129.18074 -129.18074 0.010277792 0.0057445323 0.02598275 -0.00089390669 -129.18074 0 1204900 -129.18074 -129.18074 -0.0070644136 -0.0057357541 -0.040443242 0.024985755 -129.18074 0 1205000 -129.18074 -129.18074 0.01399743 0.01120392 0.012474028 0.018314341 -129.18074 0 1205012 -129.18074 -129.18074 4.0031517e-05 0.00034690353 0.00084655796 -0.0010733669 -129.18074 0 Loop time of 0.974483 on 1 procs for 570 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.179254591 -129.18073737 -129.18073737 Force two-norm initial, final = 0.552375 1.19461e-05 Force max component initial, final = 0.484329 3.00073e-06 Final line search alpha, max atom move = 1 3.00073e-06 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74527 | 0.74527 | 0.74527 | 0.0 | 76.48 Neigh | 0.089069 | 0.089069 | 0.089069 | 0.0 | 9.14 Comm | 0.038615 | 0.038615 | 0.038615 | 0.0 | 3.96 Output | 0.00018573 | 0.00018573 | 0.00018573 | 0.0 | 0.02 Modify | 0.00074768 | 0.00074768 | 0.00074768 | 0.0 | 0.08 Other | | 0.1006 | | | 10.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48457 ave 48457 max 48457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48457 Ave neighs/atom = 417.733 Neighbor list builds = 86 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1205012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1205012 -129.18276 -129.18276 -4.5207329 -80.630558 72.900694 -5.8323345 -129.18276 0 1205100 -129.1828 -129.1828 -0.12321571 -0.199615 -0.0093489086 -0.16068323 -129.1828 0 1205200 -129.1828 -129.1828 0.023309335 0.046853009 -0.017573968 0.040648963 -129.1828 0 1205300 -129.1828 -129.1828 0.0045652916 0.013773809 0.009634793 -0.0097127272 -129.1828 0 1205400 -129.1828 -129.1828 0.0009055017 0.0015773577 0.00013244398 0.0010067034 -129.1828 0 1205500 -129.1828 -129.1828 -0.00011811965 -7.6735549e-05 -0.00013608595 -0.00014153744 -129.1828 0 1205559 -129.1828 -129.1828 -1.814409e-06 -9.6194009e-06 -1.0162804e-05 1.4338978e-05 -129.1828 0 Loop time of 0.81683 on 1 procs for 547 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.182761429 -129.182797677 -129.182797677 Force two-norm initial, final = 0.304284 5.68253e-08 Force max component initial, final = 0.22536 4.00768e-08 Final line search alpha, max atom move = 1 4.00768e-08 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69026 | 0.69026 | 0.69026 | 0.0 | 84.50 Neigh | 0.0037851 | 0.0037851 | 0.0037851 | 0.0 | 0.46 Comm | 0.030842 | 0.030842 | 0.030842 | 0.0 | 3.78 Output | 0.00016761 | 0.00016761 | 0.00016761 | 0.0 | 0.02 Modify | 0.00071836 | 0.00071836 | 0.00071836 | 0.0 | 0.09 Other | | 0.09106 | | | 11.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48489 ave 48489 max 48489 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48489 Ave neighs/atom = 418.009 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1205559 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1205559 -129.15438 -129.15438 46.798411 -86.915229 85.443654 141.86681 -129.15438 0 1205600 -129.15528 -129.15528 3.6228331 6.1526143 -6.639373 11.355258 -129.15528 0 1205700 -129.15535 -129.15535 -0.40414769 -0.01347882 -0.24404618 -0.95491808 -129.15535 0 1205800 -129.15535 -129.15535 0.4343846 0.37461427 0.84955091 0.078988605 -129.15535 0 1205900 -129.15535 -129.15535 -0.12614373 -0.066324086 -0.052371244 -0.25973585 -129.15535 0 1206000 -129.15535 -129.15535 0.014946086 0.063953325 -0.015242626 -0.0038724394 -129.15535 0 1206100 -129.15535 -129.15535 0.021787547 -0.016624809 0.059623633 0.022363817 -129.15535 0 1206200 -129.15535 -129.15535 0.0030365146 0.0057191422 0.0020228434 0.0013675584 -129.15535 0 1206300 -129.15535 -129.15535 -0.012294362 0.0069133416 -0.0013986291 -0.042397799 -129.15535 0 1206322 -129.15535 -129.15535 -0.0016559381 0.0015738913 -0.0030037276 -0.0035379778 -129.15535 0 Loop time of 1.21602 on 1 procs for 763 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.154379959 -129.155349328 -129.155349328 Force two-norm initial, final = 0.530325 1.48587e-05 Force max component initial, final = 0.396509 9.88792e-06 Final line search alpha, max atom move = 1 9.88792e-06 Iterations, force evaluations = 763 1526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95006 | 0.95006 | 0.95006 | 0.0 | 78.13 Neigh | 0.090835 | 0.090835 | 0.090835 | 0.0 | 7.47 Comm | 0.047974 | 0.047974 | 0.047974 | 0.0 | 3.95 Output | 0.00022459 | 0.00022459 | 0.00022459 | 0.0 | 0.02 Modify | 0.00097728 | 0.00097728 | 0.00097728 | 0.0 | 0.08 Other | | 0.126 | | | 10.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48481 ave 48481 max 48481 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48481 Ave neighs/atom = 417.94 Neighbor list builds = 86 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1206322 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1206322 -129.10621 -129.10621 84.587173 -80.214158 89.546191 244.42949 -129.10621 0 1206400 -129.10881 -129.10881 -0.36307916 -0.64430671 1.0265773 -1.471508 -129.10881 0 1206500 -129.10889 -129.10889 1.4583491 3.6019311 0.37328623 0.39983001 -129.10889 0 1206600 -129.1089 -129.1089 -0.43873223 -1.7756194 0.19754344 0.26187926 -129.1089 0 1206700 -129.1089 -129.1089 -0.094629461 0.041951345 -0.092223453 -0.23361628 -129.1089 0 1206800 -129.1089 -129.1089 -0.0269652 -0.32910764 0.081988361 0.16622368 -129.1089 0 1206900 -129.1089 -129.1089 0.071117457 0.01658321 0.063594102 0.13317506 -129.1089 0 1207000 -129.1089 -129.1089 -0.012076287 -0.0390496 0.035938129 -0.03311739 -129.1089 0 1207100 -129.1089 -129.1089 -0.009797065 -0.0081035309 -0.0084488952 -0.012838769 -129.1089 0 1207200 -129.1089 -129.1089 -0.001298388 -0.0080134842 0.0084187951 -0.0043004749 -129.1089 0 1207300 -129.1089 -129.1089 -0.00092178532 -0.0015779084 -0.0010204165 -0.00016703105 -129.1089 0 1207400 -129.1089 -129.1089 3.1835806e-05 -0.00014010785 0.00021497331 2.0641964e-05 -129.1089 0 1207500 -129.1089 -129.1089 -2.3301225e-07 -9.7859227e-08 -3.8553692e-07 -2.1564062e-07 -129.1089 0 1207600 -129.1089 -129.1089 -1.5863891e-08 -1.5649697e-08 -2.1743268e-08 -1.0198709e-08 -129.1089 0 1207627 -129.1089 -129.1089 -7.4873115e-10 -6.7029724e-10 -9.2219276e-10 -6.5370345e-10 -129.1089 0 Loop time of 2.07135 on 1 procs for 1305 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.106205019 -129.108896335 -129.108896335 Force two-norm initial, final = 0.776705 4.94922e-12 Force max component initial, final = 0.683255 2.5781e-12 Final line search alpha, max atom move = 1 2.5781e-12 Iterations, force evaluations = 1305 2610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.608 | 1.608 | 1.608 | 0.0 | 77.63 Neigh | 0.16776 | 0.16776 | 0.16776 | 0.0 | 8.10 Comm | 0.082705 | 0.082705 | 0.082705 | 0.0 | 3.99 Output | 0.00040483 | 0.00040483 | 0.00040483 | 0.0 | 0.02 Modify | 0.0017505 | 0.0017505 | 0.0017505 | 0.0 | 0.08 Other | | 0.2108 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48481 ave 48481 max 48481 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48481 Ave neighs/atom = 417.94 Neighbor list builds = 164 Dangerous builds = 108 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1207627 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1207627 -129.05073 -129.05073 102.76899 -73.055123 85.915041 295.44705 -129.05073 0 1207700 -129.05433 -129.05433 14.068705 23.794323 36.561754 -18.149961 -129.05433 0 1207800 -129.05444 -129.05444 -0.71782331 -1.1315747 -0.34145052 -0.68044467 -129.05444 0 1207900 -129.05444 -129.05444 -0.021916707 -0.024237324 -0.037308313 -0.0042044831 -129.05444 0 1208000 -129.05444 -129.05444 0.034402448 -0.003666991 0.02523226 0.081642074 -129.05444 0 1208091 -129.05444 -129.05444 0.00055838807 5.7349595e-05 0.0010425288 0.00057528584 -129.05444 0 Loop time of 0.853054 on 1 procs for 464 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.05073337 -129.054441973 -129.054441973 Force two-norm initial, final = 0.902716 3.39035e-06 Force max component initial, final = 0.826065 2.91544e-06 Final line search alpha, max atom move = 1 2.91544e-06 Iterations, force evaluations = 464 928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59561 | 0.59561 | 0.59561 | 0.0 | 69.82 Neigh | 0.14009 | 0.14009 | 0.14009 | 0.0 | 16.42 Comm | 0.036293 | 0.036293 | 0.036293 | 0.0 | 4.25 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.01 Modify | 0.00065184 | 0.00065184 | 0.00065184 | 0.0 | 0.08 Other | | 0.08029 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48433 ave 48433 max 48433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48433 Ave neighs/atom = 417.526 Neighbor list builds = 128 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1208091 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1208091 -128.99647 -128.99647 105.12361 -61.339889 75.038138 301.67258 -128.99647 0 1208100 -128.99901 -128.99901 20.671605 58.877719 -4.3287228 7.46582 -128.99901 0 1208200 -129.00013 -129.00013 4.2985582 -8.7763842 14.503074 7.168985 -129.00013 0 1208300 -129.0002 -129.0002 0.024164618 0.053235416 0.37819371 -0.35893527 -129.0002 0 1208400 -129.0002 -129.0002 -0.14003119 -0.29530387 0.49268219 -0.6174719 -129.0002 0 1208500 -129.0002 -129.0002 -0.046929035 -0.011860121 -0.063096748 -0.065830237 -129.0002 0 1208600 -129.0002 -129.0002 -0.064480717 -0.16354696 0.002374374 -0.032269561 -129.0002 0 1208700 -129.0002 -129.0002 0.020609982 0.052547314 0.00029608947 0.0089865435 -129.0002 0 1208800 -129.0002 -129.0002 -0.00045546891 0.0091919491 -0.012472385 0.0019140289 -129.0002 0 1208900 -129.0002 -129.0002 -7.5383017e-05 0.00018320241 -0.00031705153 -9.2299932e-05 -129.0002 0 1209000 -129.0002 -129.0002 -4.9779174e-08 -1.0000389e-06 8.1946821e-07 3.1233132e-08 -129.0002 0 1209064 -129.0002 -129.0002 2.1650596e-09 1.3483696e-09 9.575339e-09 -4.4285297e-09 -129.0002 0 Loop time of 1.54195 on 1 procs for 973 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.996469279 -129.000203842 -129.000203842 Force two-norm initial, final = 0.904699 3.02263e-11 Force max component initial, final = 0.843717 2.67866e-11 Final line search alpha, max atom move = 1 2.67866e-11 Iterations, force evaluations = 973 1946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1849 | 1.1849 | 1.1849 | 0.0 | 76.84 Neigh | 0.14029 | 0.14029 | 0.14029 | 0.0 | 9.10 Comm | 0.061477 | 0.061477 | 0.061477 | 0.0 | 3.99 Output | 0.00028706 | 0.00028706 | 0.00028706 | 0.0 | 0.02 Modify | 0.0012751 | 0.0012751 | 0.0012751 | 0.0 | 0.08 Other | | 0.1537 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48427 ave 48427 max 48427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48427 Ave neighs/atom = 417.474 Neighbor list builds = 134 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1209064 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1209064 -128.9484 -128.9484 92.91425 -52.044211 62.374646 268.41231 -128.9484 0 1209100 -128.95121 -128.95121 -1.3071344 -1.3414586 -0.64025591 -1.9396887 -128.95121 0 1209200 -128.9514 -128.9514 -0.0137155 -2.7314352 2.1090542 0.58123447 -128.9514 0 1209300 -128.95141 -128.95141 -0.16557132 -0.37309561 0.37768672 -0.50130506 -128.95141 0 1209400 -128.95141 -128.95141 -0.15337165 -0.16011488 -0.27823095 -0.021769106 -128.95141 0 1209500 -128.95141 -128.95141 0.06444928 0.038989854 0.079214737 0.075143248 -128.95141 0 1209600 -128.95141 -128.95141 0.00042363587 0.0020055233 -0.0016597327 0.00092511695 -128.95141 0 1209700 -128.95141 -128.95141 3.4029357e-06 9.355445e-06 7.0690044e-06 -6.2156424e-06 -128.95141 0 1209800 -128.95141 -128.95141 -3.8410614e-09 3.508238e-09 -9.4383125e-10 -1.4087591e-08 -128.95141 0 1209874 -128.95141 -128.95141 -9.7432698e-10 -2.5642454e-09 -3.4050318e-09 3.0462962e-09 -128.95141 0 Loop time of 1.25512 on 1 procs for 810 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.948398773 -128.951408121 -128.951408121 Force two-norm initial, final = 0.801384 1.68412e-11 Force max component initial, final = 0.750925 9.52828e-12 Final line search alpha, max atom move = 1 9.52828e-12 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9776 | 0.9776 | 0.9776 | 0.0 | 77.89 Neigh | 0.099373 | 0.099373 | 0.099373 | 0.0 | 7.92 Comm | 0.050276 | 0.050276 | 0.050276 | 0.0 | 4.01 Output | 0.00020123 | 0.00020123 | 0.00020123 | 0.0 | 0.02 Modify | 0.00099325 | 0.00099325 | 0.00099325 | 0.0 | 0.08 Other | | 0.1267 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48403 ave 48403 max 48403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48403 Ave neighs/atom = 417.267 Neighbor list builds = 99 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1209874 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1209874 -128.90887 -128.90887 78.395509 -39.51881 49.941359 224.76398 -128.90887 0 1209900 -128.91072 -128.91072 -7.8317019 -6.7967081 29.25466 -45.953057 -128.91072 0 1210000 -128.91096 -128.91096 2.54806 2.3806643 2.6387172 2.6247986 -128.91096 0 1210100 -128.91097 -128.91097 0.38728485 0.042759162 0.44057726 0.67851814 -128.91097 0 1210200 -128.91097 -128.91097 0.22279459 0.20995447 0.37088227 0.08754703 -128.91097 0 1210300 -128.91097 -128.91097 -0.00098956458 -0.006705508 -0.0062048764 0.0099416906 -128.91097 0 1210400 -128.91097 -128.91097 -0.00014908569 -0.00014793269 -0.00014717056 -0.00015215382 -128.91097 0 1210500 -128.91097 -128.91097 -1.2706608e-05 -4.1192159e-06 -1.5876996e-05 -1.8123611e-05 -128.91097 0 1210600 -128.91097 -128.91097 -5.6162477e-09 -1.7286342e-07 -2.0833239e-07 3.6434706e-07 -128.91097 0 1210602 -128.91097 -128.91097 5.8557554e-08 5.8140602e-08 7.0214664e-08 4.7317395e-08 -128.91097 0 Loop time of 1.17575 on 1 procs for 728 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.908874635 -128.910966753 -128.910966753 Force two-norm initial, final = 0.667503 7.53382e-10 Force max component initial, final = 0.628986 1.96532e-10 Final line search alpha, max atom move = 1 1.96532e-10 Iterations, force evaluations = 728 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9055 | 0.9055 | 0.9055 | 0.0 | 77.01 Neigh | 0.097396 | 0.097396 | 0.097396 | 0.0 | 8.28 Comm | 0.04692 | 0.04692 | 0.04692 | 0.0 | 3.99 Output | 0.0053236 | 0.0053236 | 0.0053236 | 0.0 | 0.45 Modify | 0.0010352 | 0.0010352 | 0.0010352 | 0.0 | 0.09 Other | | 0.1196 | | | 10.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48419 ave 48419 max 48419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48419 Ave neighs/atom = 417.405 Neighbor list builds = 98 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1210602 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1210602 -128.87926 -128.87926 59.547815 -28.998212 36.928877 170.71278 -128.87926 0 1210700 -128.88044 -128.88044 0.49333795 0.25840876 0.89732509 0.32427999 -128.88044 0 1210800 -128.88046 -128.88046 0.010754023 0.016697729 0.018235142 -0.0026708008 -128.88046 0 1210900 -128.88046 -128.88046 0.0048564738 0.0085119565 -0.019332753 0.025390218 -128.88046 0 1211000 -128.88046 -128.88046 0.00022674128 -0.0015004049 0.0031736124 -0.00099298375 -128.88046 0 1211100 -128.88046 -128.88046 -0.00047414455 0.0010016893 -0.002690138 0.00026601511 -128.88046 0 1211200 -128.88046 -128.88046 4.5533755e-06 -9.8654297e-06 2.7578025e-05 -4.0524685e-06 -128.88046 0 1211300 -128.88046 -128.88046 -3.249884e-06 -3.3851514e-06 -3.5818988e-06 -2.7826019e-06 -128.88046 0 1211400 -128.88046 -128.88046 -1.516786e-08 -1.5338742e-08 -2.3133313e-08 -7.0315255e-09 -128.88046 0 1211410 -128.88046 -128.88046 -2.0292605e-09 -5.0367439e-09 -3.4761913e-09 2.4251537e-09 -128.88046 0 Loop time of 1.28717 on 1 procs for 808 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.879255833 -128.880463013 -128.880463013 Force two-norm initial, final = 0.505797 2.06213e-11 Force max component initial, final = 0.477842 1.41015e-11 Final line search alpha, max atom move = 1 1.41015e-11 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0073 | 1.0073 | 1.0073 | 0.0 | 78.26 Neigh | 0.094144 | 0.094144 | 0.094144 | 0.0 | 7.31 Comm | 0.050413 | 0.050413 | 0.050413 | 0.0 | 3.92 Output | 0.0002501 | 0.0002501 | 0.0002501 | 0.0 | 0.02 Modify | 0.0011189 | 0.0011189 | 0.0011189 | 0.0 | 0.09 Other | | 0.1339 | | | 10.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48377 ave 48377 max 48377 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48377 Ave neighs/atom = 417.043 Neighbor list builds = 94 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1211410 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1211410 -128.8601 -128.8601 36.729758 -21.497163 22.463758 109.22268 -128.8601 0 1211500 -128.8606 -128.8606 -3.9891583 -3.9665201 -0.29571454 -7.7052402 -128.8606 0 1211600 -128.8606 -128.8606 -0.2012787 -0.22924583 0.16874379 -0.54333406 -128.8606 0 1211700 -128.8606 -128.8606 -0.030062325 -0.051847503 0.0038961922 -0.042235664 -128.8606 0 1211800 -128.8606 -128.8606 -0.00034591926 0.0048531472 0.003018093 -0.008908998 -128.8606 0 1211900 -128.8606 -128.8606 8.4617622e-05 0.0016701794 0.00071460207 -0.0021309286 -128.8606 0 1212000 -128.8606 -128.8606 -2.2711332e-05 -7.8709335e-05 -1.8063472e-05 2.863881e-05 -128.8606 0 1212100 -128.8606 -128.8606 1.3459379e-06 -1.7962544e-06 3.5481157e-06 2.2859524e-06 -128.8606 0 1212157 -128.8606 -128.8606 -8.4160972e-07 -7.062304e-07 -9.2389961e-07 -8.9469915e-07 -128.8606 0 Loop time of 1.09047 on 1 procs for 747 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.860095143 -128.860602205 -128.860602205 Force two-norm initial, final = 0.324542 4.14651e-09 Force max component initial, final = 0.305783 2.58685e-09 Final line search alpha, max atom move = 1 2.58685e-09 Iterations, force evaluations = 747 1494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87306 | 0.87306 | 0.87306 | 0.0 | 80.06 Neigh | 0.063071 | 0.063071 | 0.063071 | 0.0 | 5.78 Comm | 0.042773 | 0.042773 | 0.042773 | 0.0 | 3.92 Output | 0.00024128 | 0.00024128 | 0.00024128 | 0.0 | 0.02 Modify | 0.00096154 | 0.00096154 | 0.00096154 | 0.0 | 0.09 Other | | 0.1104 | | | 10.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48425 ave 48425 max 48425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48425 Ave neighs/atom = 417.457 Neighbor list builds = 61 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1212157 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1212157 -128.8516 -128.8516 17.31235 -7.8798967 10.179301 49.637645 -128.8516 0 1212200 -128.8517 -128.8517 -0.39762791 -0.63303422 -1.0884498 0.52860026 -128.8517 0 1212300 -128.85171 -128.85171 -0.023133564 0.23922391 0.10659344 -0.41521804 -128.85171 0 1212400 -128.85171 -128.85171 0.31292072 0.50291188 0.46523923 -0.02938896 -128.85171 0 1212500 -128.85171 -128.85171 -0.012078439 -0.068740575 0.026706539 0.0057987181 -128.85171 0 1212580 -128.85171 -128.85171 -0.0099721972 -0.0057878702 -0.030765308 0.0066365864 -128.85171 0 Loop time of 0.737646 on 1 procs for 423 steps with 116 atoms 85.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.851602274 -128.851707357 -128.851707357 Force two-norm initial, final = 0.146539 9.39628e-05 Force max component initial, final = 0.138983 8.6146e-05 Final line search alpha, max atom move = 1 8.6146e-05 Iterations, force evaluations = 423 846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55702 | 0.55702 | 0.55702 | 0.0 | 75.51 Neigh | 0.035441 | 0.035441 | 0.035441 | 0.0 | 4.80 Comm | 0.025103 | 0.025103 | 0.025103 | 0.0 | 3.40 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.02 Modify | 0.049978 | 0.049978 | 0.049978 | 0.0 | 6.78 Other | | 0.06996 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48433 ave 48433 max 48433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48433 Ave neighs/atom = 417.526 Neighbor list builds = 34 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1212580 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1212580 -128.85377 -128.85377 -3.7068289 1.8305715 -2.1714956 -10.779563 -128.85377 0 1212600 -128.85378 -128.85378 0.24205397 0.5702847 2.15557 -1.9996928 -128.85378 0 1212700 -128.85378 -128.85378 -0.094299964 -0.061067844 -0.17968324 -0.042148806 -128.85378 0 1212800 -128.85378 -128.85378 0.013599078 -0.039547278 0.02294643 0.057398082 -128.85378 0 1212900 -128.85378 -128.85378 -0.012358445 -0.013532818 0.0051055179 -0.028648035 -128.85378 0 1213000 -128.85378 -128.85378 0.007184888 0.0084284783 0.010521845 0.0026043402 -128.85378 0 1213045 -128.85378 -128.85378 -0.00029357233 -0.0024295214 -0.00079156884 0.0023403732 -128.85378 0 Loop time of 0.625518 on 1 procs for 465 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.853774256 -128.853779196 -128.853779196 Force two-norm initial, final = 0.031833 1.0216e-05 Force max component initial, final = 0.030184 6.80284e-06 Final line search alpha, max atom move = 1 6.80284e-06 Iterations, force evaluations = 465 930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52425 | 0.52425 | 0.52425 | 0.0 | 83.81 Neigh | 0.012697 | 0.012697 | 0.012697 | 0.0 | 2.03 Comm | 0.022963 | 0.022963 | 0.022963 | 0.0 | 3.67 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.02 Modify | 0.00048161 | 0.00048161 | 0.00048161 | 0.0 | 0.08 Other | | 0.06502 | | | 10.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48454 ave 48454 max 48454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48454 Ave neighs/atom = 417.707 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1213045 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1213045 -128.86665 -128.86665 -24.550853 11.531377 -14.493801 -70.690134 -128.86665 0 1213100 -128.86685 -128.86685 -2.4172783 -4.5468165 -4.8059493 2.1009309 -128.86685 0 1213200 -128.86687 -128.86687 0.37841065 0.19219299 -0.18576029 1.1287992 -128.86687 0 1213300 -128.86687 -128.86687 0.0410074 -0.0075820997 0.014222846 0.11638146 -128.86687 0 1213400 -128.86687 -128.86687 0.078064462 0.055356313 0.088607988 0.090229084 -128.86687 0 1213500 -128.86687 -128.86687 0.0032536748 0.0041090542 0.0024245816 0.0032273884 -128.86687 0 1213600 -128.86687 -128.86687 0.00037633321 0.0021489013 -0.001996878 0.00097697632 -128.86687 0 1213700 -128.86687 -128.86687 9.1352305e-05 7.0053617e-05 0.00011330832 9.0694978e-05 -128.86687 0 1213755 -128.86687 -128.86687 -3.6166216e-08 1.1680898e-09 9.8425569e-08 -2.0809231e-07 -128.86687 0 Loop time of 0.905357 on 1 procs for 710 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.866653016 -128.86686678 -128.86686678 Force two-norm initial, final = 0.208647 3.16246e-09 Force max component initial, final = 0.197938 5.82679e-10 Final line search alpha, max atom move = 1 5.82679e-10 Iterations, force evaluations = 710 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72409 | 0.72409 | 0.72409 | 0.0 | 79.98 Neigh | 0.062294 | 0.062294 | 0.062294 | 0.0 | 6.88 Comm | 0.034394 | 0.034394 | 0.034394 | 0.0 | 3.80 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.02 Modify | 0.00062704 | 0.00062704 | 0.00062704 | 0.0 | 0.07 Other | | 0.0838 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48438 ave 48438 max 48438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48438 Ave neighs/atom = 417.569 Neighbor list builds = 74 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1213755 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1213755 -128.89016 -128.89016 -40.786183 23.719485 -23.469713 -122.60832 -128.89016 0 1213800 -128.89081 -128.89081 1.8701013 1.1223383 4.3401314 0.14783427 -128.89081 0 1213900 -128.89085 -128.89085 0.18797569 -0.32793176 2.6599673 -1.7681085 -128.89085 0 1214000 -128.89085 -128.89085 0.042060201 -0.058567422 -0.04856464 0.23331266 -128.89085 0 1214100 -128.89085 -128.89085 0.0028579323 0.0018727328 0.0048877697 0.0018132943 -128.89085 0 1214106 -128.89085 -128.89085 0.0052406915 0.0073777997 0.0033593877 0.0049848871 -128.89085 0 Loop time of 0.487179 on 1 procs for 351 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.890164722 -128.890854576 -128.890854576 Force two-norm initial, final = 0.363281 3.28565e-05 Force max component initial, final = 0.343285 2.06533e-05 Final line search alpha, max atom move = 1 2.06533e-05 Iterations, force evaluations = 351 702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36965 | 0.36965 | 0.36965 | 0.0 | 75.88 Neigh | 0.054094 | 0.054094 | 0.054094 | 0.0 | 11.10 Comm | 0.019095 | 0.019095 | 0.019095 | 0.0 | 3.92 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.02 Modify | 0.00031376 | 0.00031376 | 0.00031376 | 0.0 | 0.06 Other | | 0.04391 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48470 ave 48470 max 48470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48470 Ave neighs/atom = 417.845 Neighbor list builds = 64 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1214106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1214106 -128.92387 -128.92387 -60.742983 30.943339 -37.401422 -175.77087 -128.92387 0 1214200 -128.92527 -128.92527 0.95250853 0.64675401 1.0528134 1.1579581 -128.92527 0 1214300 -128.92529 -128.92529 -0.012599155 -0.50070053 0.00507014 0.45783292 -128.92529 0 1214400 -128.92529 -128.92529 -0.0028467454 -0.013719736 -0.024241064 0.029420564 -128.92529 0 1214500 -128.92529 -128.92529 7.4725139e-06 3.6475728e-05 -5.9817443e-05 4.5759257e-05 -128.92529 0 1214600 -128.92529 -128.92529 2.6615037e-06 2.3899734e-06 2.0817479e-06 3.5127899e-06 -128.92529 0 1214700 -128.92529 -128.92529 -1.6698074e-08 1.9793664e-08 -6.0387602e-08 -9.5002847e-09 -128.92529 0 1214756 -128.92529 -128.92529 1.9098359e-09 -3.939205e-09 1.6822837e-09 7.986429e-09 -128.92529 0 Loop time of 0.878628 on 1 procs for 650 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.923868739 -128.925288958 -128.925288958 Force two-norm initial, final = 0.521036 3.04785e-11 Force max component initial, final = 0.492065 2.23582e-11 Final line search alpha, max atom move = 1 2.23582e-11 Iterations, force evaluations = 650 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6717 | 0.6717 | 0.6717 | 0.0 | 76.45 Neigh | 0.092659 | 0.092659 | 0.092659 | 0.0 | 10.55 Comm | 0.035124 | 0.035124 | 0.035124 | 0.0 | 4.00 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.01 Modify | 0.00058126 | 0.00058126 | 0.00058126 | 0.0 | 0.07 Other | | 0.07843 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48494 ave 48494 max 48494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48494 Ave neighs/atom = 418.052 Neighbor list builds = 112 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1214756 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1214756 -128.96689 -128.96689 -76.498717 40.3029 -49.397488 -220.40156 -128.96689 0 1214800 -128.96906 -128.96906 -2.1436328 9.2358812 -5.8229191 -9.8438604 -128.96906 0 1214900 -128.96916 -128.96916 -0.33031572 0.28908043 -0.11154653 -1.1684811 -128.96916 0 1215000 -128.96917 -128.96917 -0.074692721 0.16638684 0.11314868 -0.50361368 -128.96917 0 1215100 -128.96917 -128.96917 0.00013987012 -0.00037799336 0.00031476843 0.00048283528 -128.96917 0 1215122 -128.96917 -128.96917 0.0053569662 0.003992734 0.0046910956 0.007387069 -128.96917 0 Loop time of 0.528984 on 1 procs for 366 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.966894145 -128.969168315 -128.969168315 Force two-norm initial, final = 0.655453 2.70157e-05 Force max component initial, final = 0.61688 2.06762e-05 Final line search alpha, max atom move = 1 2.06762e-05 Iterations, force evaluations = 366 732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3721 | 0.3721 | 0.3721 | 0.0 | 70.34 Neigh | 0.091182 | 0.091182 | 0.091182 | 0.0 | 17.24 Comm | 0.021919 | 0.021919 | 0.021919 | 0.0 | 4.14 Output | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.01 Modify | 0.00034499 | 0.00034499 | 0.00034499 | 0.0 | 0.07 Other | | 0.04336 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48494 ave 48494 max 48494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48494 Ave neighs/atom = 418.052 Neighbor list builds = 110 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1215122 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1215122 -129.0175 -129.0175 -87.6726 47.864982 -60.213669 -250.66911 -129.0175 0 1215200 -129.0205 -129.0205 1.1262035 -0.39359649 8.7449978 -4.9727907 -129.0205 0 1215300 -129.02057 -129.02057 0.058330187 0.1452559 -0.49122206 0.52095672 -129.02057 0 1215400 -129.02058 -129.02058 -0.11669174 -0.14733385 -0.12860484 -0.074136534 -129.02058 0 1215500 -129.02058 -129.02058 0.022847059 -0.0032448493 0.030093268 0.041692757 -129.02058 0 1215600 -129.02058 -129.02058 0.00047414972 0.00043293441 0.0077957044 -0.0068061896 -129.02058 0 1215700 -129.02058 -129.02058 0.00043610108 0.0015870114 -0.00017276837 -0.00010593984 -129.02058 0 1215800 -129.02058 -129.02058 9.1567017e-06 4.1382231e-06 1.2054421e-05 1.1277461e-05 -129.02058 0 1215900 -129.02058 -129.02058 -2.0731042e-07 -2.3424551e-07 -1.9357757e-07 -1.9410818e-07 -129.02058 0 1215973 -129.02058 -129.02058 -1.5274166e-09 5.9137298e-11 -2.553598e-09 -2.087789e-09 -129.02058 0 Loop time of 1.17642 on 1 procs for 851 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.017503642 -129.020579099 -129.020579099 Force two-norm initial, final = 0.749279 1.10261e-11 Force max component initial, final = 0.701416 7.14372e-12 Final line search alpha, max atom move = 1 7.14372e-12 Iterations, force evaluations = 851 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90799 | 0.90799 | 0.90799 | 0.0 | 77.18 Neigh | 0.11205 | 0.11205 | 0.11205 | 0.0 | 9.52 Comm | 0.046221 | 0.046221 | 0.046221 | 0.0 | 3.93 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.01 Modify | 0.00085688 | 0.00085688 | 0.00085688 | 0.0 | 0.07 Other | | 0.1091 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48478 ave 48478 max 48478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48478 Ave neighs/atom = 417.914 Neighbor list builds = 134 Dangerous builds = 97 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1215973 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1215973 -129.07239 -129.07239 -92.94345 58.184616 -69.433531 -267.58143 -129.07239 0 1216000 -129.07557 -129.07557 -0.28021044 -10.602719 6.2416052 3.5204823 -129.07557 0 1216100 -129.07587 -129.07587 -0.065415494 -0.78031849 -0.53147071 1.1155427 -129.07587 0 1216200 -129.0759 -129.0759 -0.064315356 -0.33492434 0.0075488068 0.13442947 -129.0759 0 1216300 -129.0759 -129.0759 0.20027484 0.036710188 0.4910571 0.073057218 -129.0759 0 1216400 -129.0759 -129.0759 0.1072001 -0.034046143 0.32801887 0.027627564 -129.0759 0 1216500 -129.0759 -129.0759 0.027870739 0.036985749 0.028827854 0.017798615 -129.0759 0 1216600 -129.0759 -129.0759 0.038089967 0.068519062 -0.016832329 0.062583168 -129.0759 0 1216700 -129.0759 -129.0759 -0.33202637 -0.34252896 -0.29283606 -0.36071408 -129.0759 0 1216800 -129.0759 -129.0759 1.6318869e-05 0.00024527503 0.00018967466 -0.00038599308 -129.0759 0 1216900 -129.0759 -129.0759 1.5360759e-06 -1.2003899e-06 6.5027504e-07 5.1583426e-06 -129.0759 0 1216953 -129.0759 -129.0759 -9.3142086e-09 -9.5296033e-08 9.2696152e-08 -2.5342745e-08 -129.0759 0 Loop time of 1.35303 on 1 procs for 980 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.072393032 -129.075903607 -129.075903607 Force two-norm initial, final = 0.806734 1.63816e-09 Force max component initial, final = 0.74852 3.32953e-10 Final line search alpha, max atom move = 1 3.32953e-10 Iterations, force evaluations = 980 1960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0361 | 1.0361 | 1.0361 | 0.0 | 76.58 Neigh | 0.13891 | 0.13891 | 0.13891 | 0.0 | 10.27 Comm | 0.053109 | 0.053109 | 0.053109 | 0.0 | 3.93 Output | 0.00024962 | 0.00024962 | 0.00024962 | 0.0 | 0.02 Modify | 0.00089884 | 0.00089884 | 0.00089884 | 0.0 | 0.07 Other | | 0.1238 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48534 ave 48534 max 48534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48534 Ave neighs/atom = 418.397 Neighbor list builds = 161 Dangerous builds = 116 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1216953 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1216953 -129.1256 -129.1256 -86.204617 68.31933 -76.777481 -250.1557 -129.1256 0 1217000 -129.12861 -129.12861 -8.1547087 -25.358784 14.921713 -14.027055 -129.12861 0 1217100 -129.12876 -129.12876 8.748296 11.940347 0.33182146 13.972719 -129.12876 0 1217200 -129.12879 -129.12879 -1.0123769 0.73562291 -4.0095388 0.2367852 -129.12879 0 1217300 -129.12879 -129.12879 -0.013312371 -0.0039361075 -0.026985526 -0.0090154797 -129.12879 0 1217400 -129.12879 -129.12879 -0.080808326 -0.055827469 -0.10121702 -0.085380486 -129.12879 0 1217500 -129.12879 -129.12879 0.024741318 0.012300382 0.011616824 0.050306748 -129.12879 0 1217600 -129.12879 -129.12879 -0.0018890741 0.011896179 -0.00011677191 -0.01744663 -129.12879 0 1217700 -129.12879 -129.12879 -0.031608979 -0.0297934 -0.035146371 -0.029887167 -129.12879 0 1217800 -129.12879 -129.12879 -2.5570296e-05 -3.1504903e-05 -3.0955184e-05 -1.4250803e-05 -129.12879 0 1217900 -129.12879 -129.12879 4.2360681e-07 3.8465956e-07 2.924182e-07 5.9374267e-07 -129.12879 0 1217994 -129.12879 -129.12879 2.4588935e-09 8.8316213e-10 8.661302e-10 5.6273881e-09 -129.12879 0 Loop time of 1.46035 on 1 procs for 1041 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.125598489 -129.128792108 -129.128792108 Force two-norm initial, final = 0.772046 2.39127e-11 Force max component initial, final = 0.69956 1.5738e-11 Final line search alpha, max atom move = 1 1.5738e-11 Iterations, force evaluations = 1041 2082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1001 | 1.1001 | 1.1001 | 0.0 | 75.33 Neigh | 0.16998 | 0.16998 | 0.16998 | 0.0 | 11.64 Comm | 0.057821 | 0.057821 | 0.057821 | 0.0 | 3.96 Output | 0.00021553 | 0.00021553 | 0.00021553 | 0.0 | 0.01 Modify | 0.00094748 | 0.00094748 | 0.00094748 | 0.0 | 0.06 Other | | 0.1313 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48582 ave 48582 max 48582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48582 Ave neighs/atom = 418.81 Neighbor list builds = 192 Dangerous builds = 121 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1217994 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1217994 -129.16794 -129.16794 -68.700618 73.887791 -81.396697 -198.59295 -129.16794 0 1218000 -129.16922 -129.16922 -48.621721 -45.403248 -77.408049 -23.053865 -129.16922 0 1218100 -129.1699 -129.1699 -1.1013634 -0.080146592 -2.8027875 -0.42115606 -129.1699 0 1218200 -129.16992 -129.16992 -1.9259225 -1.2924384 -3.4133836 -1.0719455 -129.16992 0 1218300 -129.16993 -129.16993 0.019999719 0.10729969 0.10050157 -0.14780211 -129.16993 0 1218400 -129.16993 -129.16993 -0.00094535712 -0.00028754622 -0.0019956876 -0.00055283754 -129.16993 0 1218500 -129.16993 -129.16993 0.00061343289 0.0006010056 -7.8489981e-05 0.0013177831 -129.16993 0 1218600 -129.16993 -129.16993 1.9396967e-05 1.5861361e-05 7.7796678e-06 3.4549872e-05 -129.16993 0 1218649 -129.16993 -129.16993 -1.4108386e-06 3.2218448e-06 -9.9100652e-07 -6.4633541e-06 -129.16993 0 Loop time of 0.942969 on 1 procs for 655 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.167944061 -129.169925563 -129.169925563 Force two-norm initial, final = 0.646318 2.07848e-08 Force max component initial, final = 0.555211 1.80709e-08 Final line search alpha, max atom move = 1 1.80709e-08 Iterations, force evaluations = 655 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69348 | 0.69348 | 0.69348 | 0.0 | 73.54 Neigh | 0.12659 | 0.12659 | 0.12659 | 0.0 | 13.42 Comm | 0.038135 | 0.038135 | 0.038135 | 0.0 | 4.04 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.02 Modify | 0.00064588 | 0.00064588 | 0.00064588 | 0.0 | 0.07 Other | | 0.08396 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48547 ave 48547 max 48547 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48547 Ave neighs/atom = 418.509 Neighbor list builds = 146 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1218649 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1218649 -129.18749 -129.18749 -29.695525 79.496166 -78.235256 -90.347486 -129.18749 0 1218700 -129.1879 -129.1879 -6.6224319 -15.010679 -1.2533976 -3.6032187 -129.1879 0 1218800 -129.18792 -129.18792 0.18450548 0.012853712 0.36336103 0.1773017 -129.18792 0 1218900 -129.18792 -129.18792 0.0055449571 0.014939839 0.0034540326 -0.001759 -129.18792 0 1219000 -129.18792 -129.18792 0.00011736169 0.00038869227 0.00030349241 -0.0003400996 -129.18792 0 1219100 -129.18792 -129.18792 5.5486007e-08 6.0928445e-08 4.9945627e-08 5.558395e-08 -129.18792 0 1219176 -129.18792 -129.18792 -4.7454029e-09 -6.6056231e-09 -1.716948e-09 -5.9136375e-09 -129.18792 0 Loop time of 0.719134 on 1 procs for 527 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.18748568 -129.187922779 -129.187922779 Force two-norm initial, final = 0.405117 5.99439e-11 Force max component initial, final = 0.252534 1.84584e-11 Final line search alpha, max atom move = 1 1.84584e-11 Iterations, force evaluations = 527 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56552 | 0.56552 | 0.56552 | 0.0 | 78.64 Neigh | 0.056881 | 0.056881 | 0.056881 | 0.0 | 7.91 Comm | 0.027924 | 0.027924 | 0.027924 | 0.0 | 3.88 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.01 Modify | 0.00052309 | 0.00052309 | 0.00052309 | 0.0 | 0.07 Other | | 0.06818 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48563 ave 48563 max 48563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48563 Ave neighs/atom = 418.647 Neighbor list builds = 64 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1219176 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1219176 -129.17337 -129.17337 26.657232 78.80619 -67.311591 68.477097 -129.17337 0 1219200 -129.17358 -129.17358 -4.6738541 5.6431561 -14.272988 -5.3917302 -129.17358 0 1219300 -129.17361 -129.17361 1.6409521 1.8472082 4.6776936 -1.6020456 -129.17361 0 1219400 -129.17361 -129.17361 -0.29752781 -0.31108587 -0.31865736 -0.26284019 -129.17361 0 1219500 -129.17361 -129.17361 0.001739347 0.0003323545 0.00032623335 0.004559453 -129.17361 0 1219600 -129.17361 -129.17361 0.0020283681 -9.3895596e-06 0.0048994502 0.0011950437 -129.17361 0 1219700 -129.17361 -129.17361 4.5173854e-06 1.6674364e-06 -1.537846e-07 1.2038504e-05 -129.17361 0 1219800 -129.17361 -129.17361 5.8619625e-07 6.4939299e-07 5.0320817e-07 6.059876e-07 -129.17361 0 1219900 -129.17361 -129.17361 -5.2368694e-08 -5.1801574e-08 -5.9954195e-08 -4.5350314e-08 -129.17361 0 1219999 -129.17361 -129.17361 4.4742017e-09 -1.2504103e-08 1.5167424e-08 1.0759284e-08 -129.17361 0 Loop time of 1.11173 on 1 procs for 823 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.173370362 -129.173613089 -129.173613089 Force two-norm initial, final = 0.349783 6.27407e-11 Force max component initial, final = 0.220255 4.24006e-11 Final line search alpha, max atom move = 1 4.24006e-11 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8915 | 0.8915 | 0.8915 | 0.0 | 80.19 Neigh | 0.068362 | 0.068362 | 0.068362 | 0.0 | 6.15 Comm | 0.042422 | 0.042422 | 0.042422 | 0.0 | 3.82 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.01 Modify | 0.0007627 | 0.0007627 | 0.0007627 | 0.0 | 0.07 Other | | 0.1085 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48579 ave 48579 max 48579 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48579 Ave neighs/atom = 418.784 Neighbor list builds = 72 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1219999 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1219999 -129.12254 -129.12254 90.365777 69.869409 -49.868035 251.09596 -129.12254 0 1220000 -129.12268 -129.12268 -54.805489 -47.72472 -83.138843 -33.552904 -129.12268 0 1220100 -129.12525 -129.12525 10.661908 4.4714992 13.426155 14.08807 -129.12525 0 1220200 -129.1253 -129.1253 -0.56178543 -0.44909072 -0.73769219 -0.49857339 -129.1253 0 1220300 -129.12531 -129.12531 -0.028778768 0.4945664 -0.52542501 -0.055477699 -129.12531 0 1220400 -129.12531 -129.12531 0.023104193 0.012015156 0.028873523 0.028423901 -129.12531 0 1220500 -129.12531 -129.12531 -0.0046415508 0.0082111621 -0.016747624 -0.0053881908 -129.12531 0 1220600 -129.12531 -129.12531 -4.4890372e-05 -9.3292478e-05 2.6219125e-05 -6.7597762e-05 -129.12531 0 1220700 -129.12531 -129.12531 -6.3832818e-07 6.7415494e-09 1.0644404e-06 -2.9861665e-06 -129.12531 0 1220779 -129.12531 -129.12531 2.6561785e-09 2.1871333e-09 3.6825576e-09 2.0988446e-09 -129.12531 0 Loop time of 1.42802 on 1 procs for 780 steps with 116 atoms 83.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.122539359 -129.125307312 -129.125307312 Force two-norm initial, final = 0.757951 1.81786e-11 Force max component initial, final = 0.701838 1.02967e-11 Final line search alpha, max atom move = 1 1.02967e-11 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0999 | 1.0999 | 1.0999 | 0.0 | 77.02 Neigh | 0.13189 | 0.13189 | 0.13189 | 0.0 | 9.24 Comm | 0.058569 | 0.058569 | 0.058569 | 0.0 | 4.10 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.01 Modify | 0.00084352 | 0.00084352 | 0.00084352 | 0.0 | 0.06 Other | | 0.1366 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48595 ave 48595 max 48595 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48595 Ave neighs/atom = 418.922 Neighbor list builds = 136 Dangerous builds = 86 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1220779 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1220779 -129.04317 -129.04317 146.49481 54.898715 -29.916885 414.5026 -129.04317 0 1220800 -129.04929 -129.04929 3.3385209 -29.381698 58.404591 -19.007331 -129.04929 0 1220900 -129.0502 -129.0502 5.1429221 -2.8400502 12.381227 5.8875892 -129.0502 0 1221000 -129.05023 -129.05023 -0.11278208 -1.1291214 1.253003 -0.46222784 -129.05023 0 1221100 -129.05023 -129.05023 -0.047997401 -0.013904397 -0.092817722 -0.037270084 -129.05023 0 1221200 -129.05023 -129.05023 -0.0053134169 0.00042212504 -0.0047106029 -0.011651773 -129.05023 0 1221300 -129.05023 -129.05023 -0.0029573991 7.8435332e-05 -0.016473376 0.0075227432 -129.05023 0 1221400 -129.05023 -129.05023 -0.0001203419 -0.00026945921 -0.00010034592 8.7794373e-06 -129.05023 0 1221500 -129.05023 -129.05023 -0.00021402908 -8.7536614e-05 -0.00033925488 -0.00021529576 -129.05023 0 1221600 -129.05023 -129.05023 2.4393188e-07 3.578431e-07 2.8292595e-07 9.1026587e-08 -129.05023 0 1221616 -129.05023 -129.05023 -6.1698948e-08 -5.8884274e-08 -5.1010209e-08 -7.520236e-08 -129.05023 0 Loop time of 1.22985 on 1 procs for 837 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.04317183 -129.050232182 -129.050232182 Force two-norm initial, final = 1.19935 3.03578e-10 Force max component initial, final = 1.15886 2.10232e-10 Final line search alpha, max atom move = 1 2.10232e-10 Iterations, force evaluations = 837 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92584 | 0.92584 | 0.92584 | 0.0 | 75.28 Neigh | 0.1393 | 0.1393 | 0.1393 | 0.0 | 11.33 Comm | 0.04862 | 0.04862 | 0.04862 | 0.0 | 3.95 Output | 0.00020742 | 0.00020742 | 0.00020742 | 0.0 | 0.02 Modify | 0.00083637 | 0.00083637 | 0.00083637 | 0.0 | 0.07 Other | | 0.1151 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48571 ave 48571 max 48571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48571 Ave neighs/atom = 418.716 Neighbor list builds = 144 Dangerous builds = 98 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1221616 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1221616 -128.94954 -128.94954 179.08836 30.796073 -15.911938 522.38096 -128.94954 0 1221700 -128.96005 -128.96005 0.30967255 -0.97853158 9.2131759 -7.3056267 -128.96005 0 1221800 -128.96017 -128.96017 0.38864761 0.60711528 0.86246236 -0.30363482 -128.96017 0 1221900 -128.96017 -128.96017 0.9483353 -0.16631451 2.9609745 0.050345928 -128.96017 0 1222000 -128.96017 -128.96017 -0.22035445 -0.24554692 0.033360107 -0.44887655 -128.96017 0 1222100 -128.96017 -128.96017 -0.017546817 0.018188978 0.016503061 -0.087332488 -128.96017 0 1222200 -128.96017 -128.96017 -0.010353438 -0.0076620971 -0.012342137 -0.011056081 -128.96017 0 1222300 -128.96017 -128.96017 -0.0237976 -0.021385132 -0.020453956 -0.029553711 -128.96017 0 1222400 -128.96017 -128.96017 -0.006720805 -0.0056716027 -0.0078222577 -0.0066685546 -128.96017 0 1222500 -128.96017 -128.96017 -8.5879663e-05 -0.00011067604 -6.7046116e-05 -7.9916829e-05 -128.96017 0 1222600 -128.96017 -128.96017 -3.2951752e-08 -4.224511e-08 -3.0548542e-08 -2.6061605e-08 -128.96017 0 1222700 -128.96017 -128.96017 4.2209933e-09 2.6413853e-09 4.4703779e-09 5.5512166e-09 -128.96017 0 1222768 -128.96017 -128.96017 -1.3315193e-09 -2.425355e-09 -7.9077561e-10 -7.7842733e-10 -128.96017 0 Loop time of 1.64167 on 1 procs for 1152 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.949544564 -128.960173752 -128.960173752 Force two-norm initial, final = 1.49809 8.2807e-12 Force max component initial, final = 1.46106 6.78767e-12 Final line search alpha, max atom move = 1 6.78767e-12 Iterations, force evaluations = 1152 2304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.294 | 1.294 | 1.294 | 0.0 | 78.82 Neigh | 0.11977 | 0.11977 | 0.11977 | 0.0 | 7.30 Comm | 0.063636 | 0.063636 | 0.063636 | 0.0 | 3.88 Output | 0.00024533 | 0.00024533 | 0.00024533 | 0.0 | 0.01 Modify | 0.0011599 | 0.0011599 | 0.0011599 | 0.0 | 0.07 Other | | 0.1628 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48491 ave 48491 max 48491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48491 Ave neighs/atom = 418.026 Neighbor list builds = 137 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1222768 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1222768 -128.854 -128.854 189.89135 9.1646207 -2.7991325 563.30857 -128.854 0 1222800 -128.86517 -128.86517 -53.262989 -126.94498 13.343529 -46.18752 -128.86517 0 1222900 -128.86602 -128.86602 -3.838106 -12.026004 -2.5039293 3.0156153 -128.86602 0 1223000 -128.86605 -128.86605 0.36687609 0.34913289 0.98886308 -0.23736771 -128.86605 0 1223100 -128.86605 -128.86605 0.048569578 0.13875681 0.12593035 -0.11897842 -128.86605 0 1223200 -128.86605 -128.86605 -0.18341974 -0.0095016194 -0.37955668 -0.16120091 -128.86605 0 1223300 -128.86605 -128.86605 -0.045849383 0.017892115 -0.09589141 -0.059548855 -128.86605 0 1223400 -128.86605 -128.86605 -0.004588547 0.002536051 -0.008626148 -0.0076755441 -128.86605 0 1223475 -128.86605 -128.86605 -0.00031873721 0.0089744822 -0.0092872599 -0.00064343392 -128.86605 0 Loop time of 1.11405 on 1 procs for 707 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.853998576 -128.866052265 -128.866052265 Force two-norm initial, final = 1.61246 3.65631e-05 Force max component initial, final = 1.57632 2.60019e-05 Final line search alpha, max atom move = 1 2.60019e-05 Iterations, force evaluations = 707 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82948 | 0.82948 | 0.82948 | 0.0 | 74.46 Neigh | 0.13121 | 0.13121 | 0.13121 | 0.0 | 11.78 Comm | 0.044678 | 0.044678 | 0.044678 | 0.0 | 4.01 Output | 0.00016928 | 0.00016928 | 0.00016928 | 0.0 | 0.02 Modify | 0.00077152 | 0.00077152 | 0.00077152 | 0.0 | 0.07 Other | | 0.1077 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48419 ave 48419 max 48419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48419 Ave neighs/atom = 417.405 Neighbor list builds = 129 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1223475 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1223475 -128.76392 -128.76392 185.22468 -6.3706774 3.9325754 558.11215 -128.76392 0 1223500 -128.77422 -128.77422 -1.7401646 0.24006838 -30.0154 24.554838 -128.77422 0 1223600 -128.77548 -128.77548 1.0432102 -6.8452757 0.47262259 9.5022836 -128.77548 0 1223700 -128.77552 -128.77552 -0.27846555 -0.31689473 -0.10210236 -0.41639957 -128.77552 0 1223800 -128.77552 -128.77552 0.055440984 -0.18919645 0.12598561 0.22953379 -128.77552 0 1223900 -128.77552 -128.77552 -0.0039389241 -0.051587473 0.012037272 0.027733428 -128.77552 0 1224000 -128.77552 -128.77552 0.00055531129 0.00014411497 0.00070269825 0.00081912066 -128.77552 0 1224100 -128.77552 -128.77552 5.882773e-06 9.4205443e-06 9.037226e-06 -8.0945121e-07 -128.77552 0 1224200 -128.77552 -128.77552 -3.3734583e-07 -8.1396052e-08 -5.6548545e-07 -3.6515598e-07 -128.77552 0 1224227 -128.77552 -128.77552 7.2618622e-09 9.137959e-09 4.2649602e-09 8.3826673e-09 -128.77552 0 Loop time of 1.14005 on 1 procs for 752 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.763922348 -128.775516742 -128.775516742 Force two-norm initial, final = 1.59729 6.15132e-11 Force max component initial, final = 1.56264 2.56022e-11 Final line search alpha, max atom move = 1 2.56022e-11 Iterations, force evaluations = 752 1504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84478 | 0.84478 | 0.84478 | 0.0 | 74.10 Neigh | 0.14211 | 0.14211 | 0.14211 | 0.0 | 12.46 Comm | 0.045501 | 0.045501 | 0.045501 | 0.0 | 3.99 Output | 0.00019574 | 0.00019574 | 0.00019574 | 0.0 | 0.02 Modify | 0.00080299 | 0.00080299 | 0.00080299 | 0.0 | 0.07 Other | | 0.1067 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48379 ave 48379 max 48379 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48379 Ave neighs/atom = 417.06 Neighbor list builds = 134 Dangerous builds = 81 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1224227 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1224227 -128.68281 -128.68281 170.97241 -17.347866 7.5321455 522.73294 -128.68281 0 1224300 -128.69261 -128.69261 3.0577514 9.9217699 4.0538072 -4.802323 -128.69261 0 1224400 -128.69284 -128.69284 -0.52531015 1.034138 -0.93432541 -1.675743 -128.69284 0 1224500 -128.69285 -128.69285 0.066341923 -0.30490637 -0.82066102 1.3245932 -128.69285 0 1224600 -128.69285 -128.69285 -0.075734692 -0.25598168 0.078160925 -0.049383321 -128.69285 0 1224700 -128.69285 -128.69285 -0.0598559 -0.017083754 -0.088638112 -0.073845834 -128.69285 0 1224800 -128.69285 -128.69285 -0.056986721 -0.072928531 0.06554588 -0.16357751 -128.69285 0 1224900 -128.69285 -128.69285 0.023461185 0.008062734 0.08562689 -0.02330607 -128.69285 0 1225000 -128.69285 -128.69285 0.027735101 -0.026809139 0.061050028 0.048964414 -128.69285 0 1225100 -128.69285 -128.69285 -0.00010274504 0.0022432805 0.0043773222 -0.0069288379 -128.69285 0 1225200 -128.69285 -128.69285 0.0001073387 0.0001475339 0.00013322743 4.1254759e-05 -128.69285 0 1225300 -128.69285 -128.69285 3.7055217e-07 1.575017e-06 1.4278059e-06 -1.8911664e-06 -128.69285 0 1225400 -128.69285 -128.69285 6.8907422e-09 3.9746821e-08 -1.3725926e-08 -5.3486682e-09 -128.69285 0 1225447 -128.69285 -128.69285 -3.0243124e-09 -4.4740448e-09 -2.8813537e-09 -1.7175386e-09 -128.69285 0 Loop time of 1.7947 on 1 procs for 1220 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.682805857 -128.692854493 -128.692854493 Force two-norm initial, final = 1.49649 1.63617e-11 Force max component initial, final = 1.4644 1.25417e-11 Final line search alpha, max atom move = 1 1.25417e-11 Iterations, force evaluations = 1220 2440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4265 | 1.4265 | 1.4265 | 0.0 | 79.48 Neigh | 0.11632 | 0.11632 | 0.11632 | 0.0 | 6.48 Comm | 0.068574 | 0.068574 | 0.068574 | 0.0 | 3.82 Output | 0.00029397 | 0.00029397 | 0.00029397 | 0.0 | 0.02 Modify | 0.0012944 | 0.0012944 | 0.0012944 | 0.0 | 0.07 Other | | 0.1817 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48387 ave 48387 max 48387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48387 Ave neighs/atom = 417.129 Neighbor list builds = 122 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1225447 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1225447 -128.71511 -128.71511 -40.885974 -9.5400548 13.486431 -126.6043 -128.71511 0 1225500 -128.71579 -128.71579 1.4233726 1.7888398 1.9270305 0.55424753 -128.71579 0 1225600 -128.71582 -128.71582 0.41229569 -0.36198287 1.5998147 -0.00094474969 -128.71582 0 1225700 -128.71582 -128.71582 0.00045390513 0.12171759 -0.048483441 -0.071872428 -128.71582 0 1225800 -128.71582 -128.71582 -0.0038004418 0.015652908 0.085612124 -0.11266636 -128.71582 0 1225900 -128.71582 -128.71582 -0.0061552425 -0.025214526 -0.0007701572 0.0075189554 -128.71582 0 1225925 -128.71582 -128.71582 -0.003199874 -0.0044247411 -0.00062164837 -0.0045532326 -128.71582 0 Loop time of 0.767871 on 1 procs for 478 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.715105114 -128.715823907 -128.715823907 Force two-norm initial, final = 0.365385 3.19573e-05 Force max component initial, final = 0.354866 1.27626e-05 Final line search alpha, max atom move = 1 1.27626e-05 Iterations, force evaluations = 478 956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57427 | 0.57427 | 0.57427 | 0.0 | 74.79 Neigh | 0.086887 | 0.086887 | 0.086887 | 0.0 | 11.32 Comm | 0.030919 | 0.030919 | 0.030919 | 0.0 | 4.03 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.02 Modify | 0.00051665 | 0.00051665 | 0.00051665 | 0.0 | 0.07 Other | | 0.07515 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48359 ave 48359 max 48359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48359 Ave neighs/atom = 416.888 Neighbor list builds = 94 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1225925 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1225925 -128.63538 -128.63538 151.66496 -22.602105 11.556536 466.04046 -128.63538 0 1226000 -128.64313 -128.64313 -59.259458 -49.189968 -81.901586 -46.68682 -128.64313 0 1226100 -128.64329 -128.64329 0.29903898 2.8212602 -4.0853931 2.1612498 -128.64329 0 1226200 -128.6433 -128.6433 1.3190791 0.97601258 0.88531627 2.0959086 -128.6433 0 1226300 -128.6433 -128.6433 0.093247654 0.39383168 0.14773002 -0.26181873 -128.6433 0 1226400 -128.6433 -128.6433 -0.0028194457 -0.0025227779 -0.0027282657 -0.0032072935 -128.6433 0 1226500 -128.6433 -128.6433 -4.6664066e-05 -9.6871779e-05 0.00017953323 -0.00022265365 -128.6433 0 1226600 -128.6433 -128.6433 4.298291e-05 9.907683e-05 1.8616357e-05 1.1255542e-05 -128.6433 0 1226661 -128.6433 -128.6433 7.203573e-08 5.0781475e-07 -4.0300915e-07 1.1130159e-07 -128.6433 0 Loop time of 1.09027 on 1 procs for 736 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.635377558 -128.643304559 -128.643304559 Force two-norm initial, final = 1.33485 1.99932e-09 Force max component initial, final = 1.30609 1.42396e-09 Final line search alpha, max atom move = 1 1.42396e-09 Iterations, force evaluations = 736 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82436 | 0.82436 | 0.82436 | 0.0 | 75.61 Neigh | 0.11949 | 0.11949 | 0.11949 | 0.0 | 10.96 Comm | 0.043067 | 0.043067 | 0.043067 | 0.0 | 3.95 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.01 Modify | 0.00075579 | 0.00075579 | 0.00075579 | 0.0 | 0.07 Other | | 0.1025 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48335 ave 48335 max 48335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48335 Ave neighs/atom = 416.681 Neighbor list builds = 126 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1226661 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1226661 -128.5753 -128.5753 127.33645 -28.089118 11.287092 398.81139 -128.5753 0 1226700 -128.58074 -128.58074 6.2547044 4.6547484 4.5728837 9.5364811 -128.58074 0 1226800 -128.58122 -128.58122 1.6679557 1.2716977 0.90852541 2.8236441 -128.58122 0 1226900 -128.58123 -128.58123 0.018273012 -0.10347761 0.48307577 -0.32477912 -128.58123 0 1227000 -128.58123 -128.58123 -0.65055765 -1.0185128 -0.42757926 -0.50558095 -128.58123 0 1227100 -128.58123 -128.58123 -0.010019466 0.030001925 -0.011135039 -0.048925283 -128.58123 0 1227200 -128.58123 -128.58123 0.0020364489 0.015687798 -0.016560598 0.0069821469 -128.58123 0 1227300 -128.58123 -128.58123 0.012263369 0.020440759 0.024964933 -0.0086155855 -128.58123 0 1227400 -128.58123 -128.58123 0.0035804639 -0.0067446119 0.016835299 0.00065070491 -128.58123 0 1227497 -128.58123 -128.58123 -0.00012967064 -0.0017553909 -0.00097645611 0.0023428351 -128.58123 0 Loop time of 1.29599 on 1 procs for 836 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.575295526 -128.581229932 -128.581229932 Force two-norm initial, final = 1.14434 1.87677e-05 Force max component initial, final = 1.11823 6.56901e-06 Final line search alpha, max atom move = 1 6.56901e-06 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98423 | 0.98423 | 0.98423 | 0.0 | 75.94 Neigh | 0.13392 | 0.13392 | 0.13392 | 0.0 | 10.33 Comm | 0.050817 | 0.050817 | 0.050817 | 0.0 | 3.92 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.01 Modify | 0.00091791 | 0.00091791 | 0.00091791 | 0.0 | 0.07 Other | | 0.1259 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48327 ave 48327 max 48327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48327 Ave neighs/atom = 416.612 Neighbor list builds = 138 Dangerous builds = 86 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1227497 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1227497 -128.5255 -128.5255 104.36897 -27.707808 8.4168491 332.39786 -128.5255 0 1227500 -128.52584 -128.52584 77.28752 39.785884 29.676798 162.39988 -128.52584 0 1227600 -128.52964 -128.52964 1.0063864 1.4201585 1.4915764 0.10742427 -128.52964 0 1227700 -128.52969 -128.52969 1.4561731 2.5304354 1.1525232 0.68556067 -128.52969 0 1227800 -128.52969 -128.52969 -0.40566974 -1.1735952 -0.18752197 0.1441079 -128.52969 0 1227900 -128.52969 -128.52969 -0.16474462 -0.92418275 -0.83561043 1.2655593 -128.52969 0 1228000 -128.52969 -128.52969 -0.11989736 -0.26603117 0.1379124 -0.23157331 -128.52969 0 1228100 -128.52969 -128.52969 -0.012290998 0.03860296 0.035659639 -0.11113559 -128.52969 0 1228200 -128.52969 -128.52969 0.0021282508 0.0069868076 0.0011532958 -0.0017553511 -128.52969 0 1228300 -128.52969 -128.52969 -7.7401887e-06 -0.00032510953 0.0003799283 -7.8039339e-05 -128.52969 0 1228400 -128.52969 -128.52969 4.274695e-06 3.7000314e-06 2.4710944e-06 6.6529593e-06 -128.52969 0 1228484 -128.52969 -128.52969 -1.7625955e-07 -1.7775739e-07 -1.8150055e-07 -1.6952073e-07 -128.52969 0 Loop time of 1.48134 on 1 procs for 987 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.525503616 -128.529687865 -128.529687865 Force two-norm initial, final = 0.954713 8.80607e-10 Force max component initial, final = 0.932411 5.09295e-10 Final line search alpha, max atom move = 1 5.09295e-10 Iterations, force evaluations = 987 1974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1548 | 1.1548 | 1.1548 | 0.0 | 77.96 Neigh | 0.12054 | 0.12054 | 0.12054 | 0.0 | 8.14 Comm | 0.057082 | 0.057082 | 0.057082 | 0.0 | 3.85 Output | 0.00024128 | 0.00024128 | 0.00024128 | 0.0 | 0.02 Modify | 0.0010684 | 0.0010684 | 0.0010684 | 0.0 | 0.07 Other | | 0.1476 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48287 ave 48287 max 48287 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48287 Ave neighs/atom = 416.267 Neighbor list builds = 118 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1228484 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1228484 -128.48579 -128.48579 83.17164 -24.313037 7.5861184 266.24184 -128.48579 0 1228500 -128.48805 -128.48805 -10.108178 -60.775242 -51.575512 82.026221 -128.48805 0 1228600 -128.48846 -128.48846 7.8248276 -0.29260978 13.468117 10.298975 -128.48846 0 1228700 -128.4885 -128.4885 0.13697012 0.29711086 0.19179239 -0.077992905 -128.4885 0 1228800 -128.4885 -128.4885 -0.24851212 -0.33673768 -0.26917213 -0.13962655 -128.4885 0 1228900 -128.4885 -128.4885 0.049838733 0.024109956 0.075305389 0.050100853 -128.4885 0 1229000 -128.4885 -128.4885 0.083530262 0.041543981 0.057821044 0.15122576 -128.4885 0 1229100 -128.4885 -128.4885 0.0080630294 0.015188814 -0.0098550384 0.018855312 -128.4885 0 1229200 -128.4885 -128.4885 -0.0031348741 0.020548948 0.03237925 -0.062332821 -128.4885 0 1229300 -128.4885 -128.4885 1.8195441e-05 -0.00013958291 0.00020256795 -8.3987185e-06 -128.4885 0 1229368 -128.4885 -128.4885 -2.3927685e-06 -4.7620479e-06 4.1375056e-07 -2.8300081e-06 -128.4885 0 Loop time of 1.36118 on 1 procs for 884 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.485785295 -128.488499983 -128.488499983 Force two-norm initial, final = 0.765331 4.28527e-08 Force max component initial, final = 0.74711 1.33674e-08 Final line search alpha, max atom move = 1 1.33674e-08 Iterations, force evaluations = 884 1768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0406 | 1.0406 | 1.0406 | 0.0 | 76.45 Neigh | 0.13158 | 0.13158 | 0.13158 | 0.0 | 9.67 Comm | 0.054038 | 0.054038 | 0.054038 | 0.0 | 3.97 Output | 0.00020504 | 0.00020504 | 0.00020504 | 0.0 | 0.02 Modify | 0.00095749 | 0.00095749 | 0.00095749 | 0.0 | 0.07 Other | | 0.1338 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48191 ave 48191 max 48191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48191 Ave neighs/atom = 415.44 Neighbor list builds = 144 Dangerous builds = 96 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1229368 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1229368 -128.45574 -128.45574 63.465204 -18.743709 6.6753549 202.46397 -128.45574 0 1229400 -128.45719 -128.45719 -1.8446621 -3.7142031 -1.8277193 0.0079361694 -128.45719 0 1229500 -128.45731 -128.45731 0.10658585 0.84250376 2.7556732 -3.2784194 -128.45731 0 1229600 -128.45732 -128.45732 0.14325826 -0.79341652 0.31644915 0.90674216 -128.45732 0 1229700 -128.45732 -128.45732 0.093223575 0.30174463 -0.3140381 0.2919642 -128.45732 0 1229800 -128.45732 -128.45732 0.057136155 -0.016281371 0.15302031 0.034669533 -128.45732 0 1229900 -128.45732 -128.45732 -0.008979697 0.096671547 -0.014326613 -0.10928403 -128.45732 0 1230000 -128.45732 -128.45732 -0.029542532 0.02348988 0.0078278069 -0.11994528 -128.45732 0 1230100 -128.45732 -128.45732 -0.056422395 -0.059090764 -0.10406095 -0.006115474 -128.45732 0 1230200 -128.45732 -128.45732 -0.00033155384 0.00074181228 -5.9746064e-05 -0.0016767277 -128.45732 0 1230300 -128.45732 -128.45732 0.0010478418 0.0014411958 0.0010043265 0.00069800305 -128.45732 0 1230400 -128.45732 -128.45732 1.8991778e-06 5.77426e-07 -6.0283449e-07 5.722942e-06 -128.45732 0 1230500 -128.45732 -128.45732 -8.2045039e-10 2.7503885e-11 -2.4440566e-09 -4.4798494e-11 -128.45732 0 1230560 -128.45732 -128.45732 1.449106e-10 -3.6818704e-10 4.6327831e-11 7.5659102e-10 -128.45732 0 Loop time of 1.76398 on 1 procs for 1192 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.455739672 -128.457321919 -128.457321919 Force two-norm initial, final = 0.582071 3.12113e-12 Force max component initial, final = 0.568311 2.12374e-12 Final line search alpha, max atom move = 1 2.12374e-12 Iterations, force evaluations = 1192 2384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3613 | 1.3613 | 1.3613 | 0.0 | 77.17 Neigh | 0.1594 | 0.1594 | 0.1594 | 0.0 | 9.04 Comm | 0.069311 | 0.069311 | 0.069311 | 0.0 | 3.93 Output | 0.00025821 | 0.00025821 | 0.00025821 | 0.0 | 0.01 Modify | 0.0012825 | 0.0012825 | 0.0012825 | 0.0 | 0.07 Other | | 0.1724 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48167 ave 48167 max 48167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48167 Ave neighs/atom = 415.233 Neighbor list builds = 148 Dangerous builds = 99 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1230560 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1230560 -128.43504 -128.43504 43.1 -14.239015 4.1315601 139.40746 -128.43504 0 1230600 -128.43576 -128.43576 1.3347617 1.4445818 1.3585082 1.201195 -128.43576 0 1230700 -128.4358 -128.4358 -1.2994642 -2.0695721 -1.0490273 -0.77979334 -128.4358 0 1230800 -128.4358 -128.4358 -0.15717401 -0.041798309 -0.287764 -0.14195972 -128.4358 0 1230900 -128.4358 -128.4358 0.014839244 0.057873128 -0.019921186 0.006565789 -128.4358 0 1231000 -128.4358 -128.4358 0.0016368702 0.0021048136 0.0015026376 0.0013031594 -128.4358 0 1231100 -128.4358 -128.4358 -4.0415152e-06 -1.4445277e-05 -2.283681e-06 4.6044119e-06 -128.4358 0 1231200 -128.4358 -128.4358 -4.1305136e-09 7.3719634e-08 5.5625663e-08 -1.4173684e-07 -128.4358 0 1231300 -128.4358 -128.4358 1.2100978e-08 2.5417242e-08 5.1379273e-09 5.7477655e-09 -128.4358 0 1231384 -128.4358 -128.4358 9.0531747e-10 4.4989242e-10 8.7517143e-10 1.3908886e-09 -128.4358 0 Loop time of 1.07291 on 1 procs for 824 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.43504459 -128.435804256 -128.435804256 Force two-norm initial, final = 0.401084 5.26627e-12 Force max component initial, final = 0.391404 3.9051e-12 Final line search alpha, max atom move = 1 3.9051e-12 Iterations, force evaluations = 824 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85876 | 0.85876 | 0.85876 | 0.0 | 80.04 Neigh | 0.070062 | 0.070062 | 0.070062 | 0.0 | 6.53 Comm | 0.041252 | 0.041252 | 0.041252 | 0.0 | 3.84 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.02 Modify | 0.00078034 | 0.00078034 | 0.00078034 | 0.0 | 0.07 Other | | 0.1019 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48167 ave 48167 max 48167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48167 Ave neighs/atom = 415.233 Neighbor list builds = 80 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1231384 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1231384 -128.42341 -128.42341 24.670718 -6.5011594 1.9590026 78.554312 -128.42341 0 1231400 -128.42361 -128.42361 -19.480811 -3.3569074 -37.137246 -17.948281 -128.42361 0 1231500 -128.42365 -128.42365 -0.042696691 -0.33551942 0.65361645 -0.4461871 -128.42365 0 1231600 -128.42365 -128.42365 0.020429634 0.079005882 0.071184228 -0.088901208 -128.42365 0 1231700 -128.42365 -128.42365 -0.0066336799 -0.0036646927 0.019280777 -0.035517124 -128.42365 0 1231800 -128.42365 -128.42365 0.00024707409 0.0015121601 0.0024061741 -0.0031771119 -128.42365 0 1231900 -128.42365 -128.42365 1.3009058e-07 1.2938396e-07 8.5965958e-08 1.7492181e-07 -128.42365 0 1232000 -128.42365 -128.42365 1.0475075e-09 1.0538283e-09 1.0556401e-09 1.0330542e-09 -128.42365 0 1232054 -128.42365 -128.42365 -1.360975e-09 -7.0512325e-09 -9.0194022e-09 1.198771e-08 -128.42365 0 Loop time of 0.926043 on 1 procs for 670 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.423405259 -128.423648806 -128.423648806 Force two-norm initial, final = 0.225554 4.67558e-11 Force max component initial, final = 0.220587 3.36626e-11 Final line search alpha, max atom move = 1 3.36626e-11 Iterations, force evaluations = 670 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75143 | 0.75143 | 0.75143 | 0.0 | 81.14 Neigh | 0.045026 | 0.045026 | 0.045026 | 0.0 | 4.86 Comm | 0.03511 | 0.03511 | 0.03511 | 0.0 | 3.79 Output | 0.00014567 | 0.00014567 | 0.00014567 | 0.0 | 0.02 Modify | 0.00069571 | 0.00069571 | 0.00069571 | 0.0 | 0.08 Other | | 0.09363 | | | 10.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48183 ave 48183 max 48183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48183 Ave neighs/atom = 415.371 Neighbor list builds = 54 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1232054 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1232054 -128.42078 -128.42078 6.099884 -1.2402897 0.98124558 18.558696 -128.42078 0 1232100 -128.42079 -128.42079 0.21063721 0.7574717 -0.36910303 0.24354295 -128.42079 0 1232200 -128.42079 -128.42079 -0.15958758 0.05860674 0.21022782 -0.74759729 -128.42079 0 1232300 -128.42079 -128.42079 0.059123587 0.012813981 0.032560035 0.13199675 -128.42079 0 1232400 -128.42079 -128.42079 -0.049460972 -0.0083495936 -0.034314061 -0.10571926 -128.42079 0 1232434 -128.42079 -128.42079 -0.0013426568 -0.0027925005 -0.0059571038 0.0047216339 -128.42079 0 Loop time of 0.479843 on 1 procs for 380 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.420777217 -128.420791202 -128.420791202 Force two-norm initial, final = 0.0532997 4.21106e-05 Force max component initial, final = 0.0521193 1.673e-05 Final line search alpha, max atom move = 1 1.673e-05 Iterations, force evaluations = 380 760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3996 | 0.3996 | 0.3996 | 0.0 | 83.28 Neigh | 0.013374 | 0.013374 | 0.013374 | 0.0 | 2.79 Comm | 0.017776 | 0.017776 | 0.017776 | 0.0 | 3.70 Output | 8.44e-05 | 8.44e-05 | 8.44e-05 | 0.0 | 0.02 Modify | 0.00035477 | 0.00035477 | 0.00035477 | 0.0 | 0.07 Other | | 0.04865 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48183 ave 48183 max 48183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48183 Ave neighs/atom = 415.371 Neighbor list builds = 16 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1232434 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1232434 -128.42707 -128.42707 -11.155516 4.4979185 0.47091264 -38.435378 -128.42707 0 1232500 -128.42713 -128.42713 -0.52209427 -0.27506715 -0.53847152 -0.75274414 -128.42713 0 1232600 -128.42713 -128.42713 -0.011306934 -0.035510184 0.090212717 -0.088623335 -128.42713 0 1232700 -128.42713 -128.42713 0.16908506 0.23768083 0.16274688 0.10682745 -128.42713 0 1232800 -128.42713 -128.42713 0.1771674 0.16084234 0.11618974 0.25447012 -128.42713 0 1232900 -128.42713 -128.42713 -0.00011136782 0.00013020552 0.0011186378 -0.0015829468 -128.42713 0 1232948 -128.42713 -128.42713 1.5743228e-05 7.9466485e-06 1.797237e-05 2.1310664e-05 -128.42713 0 Loop time of 0.645662 on 1 procs for 514 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.427065498 -128.427127625 -128.427127625 Force two-norm initial, final = 0.11079 1.35628e-07 Force max component initial, final = 0.107942 5.98492e-08 Final line search alpha, max atom move = 1 5.98492e-08 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53047 | 0.53047 | 0.53047 | 0.0 | 82.16 Neigh | 0.027873 | 0.027873 | 0.027873 | 0.0 | 4.32 Comm | 0.024145 | 0.024145 | 0.024145 | 0.0 | 3.74 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.02 Modify | 0.00045609 | 0.00045609 | 0.00045609 | 0.0 | 0.07 Other | | 0.06262 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48199 ave 48199 max 48199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48199 Ave neighs/atom = 415.509 Neighbor list builds = 32 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1232948 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1232948 -128.44232 -128.44232 -28.376912 11.567196 -1.5683433 -95.12959 -128.44232 0 1233000 -128.44268 -128.44268 -0.32525467 1.7427884 3.1392027 -5.8577551 -128.44268 0 1233100 -128.4427 -128.4427 0.43349183 0.34821424 0.55271367 0.39954758 -128.4427 0 1233200 -128.44271 -128.44271 0.049320577 0.11587339 0.074446589 -0.042358245 -128.44271 0 1233300 -128.44271 -128.44271 -0.051554207 -0.2136853 -0.051778926 0.11080161 -128.44271 0 1233400 -128.44271 -128.44271 -0.0053707313 -0.010943659 -0.007429804 0.0022612689 -128.44271 0 1233500 -128.44271 -128.44271 -0.0003537897 -0.00034496966 -2.4526929e-05 -0.00069187251 -128.44271 0 1233600 -128.44271 -128.44271 -6.7837298e-07 -7.2448021e-07 -3.5849018e-06 2.2742631e-06 -128.44271 0 1233685 -128.44271 -128.44271 1.1037915e-07 -2.8634485e-06 3.272214e-06 -7.7628041e-08 -128.44271 0 Loop time of 0.981451 on 1 procs for 737 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.442324458 -128.442705763 -128.442705763 Force two-norm initial, final = 0.274223 1.22728e-08 Force max component initial, final = 0.267151 9.18835e-09 Final line search alpha, max atom move = 1 9.18835e-09 Iterations, force evaluations = 737 1474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79129 | 0.79129 | 0.79129 | 0.0 | 80.62 Neigh | 0.05769 | 0.05769 | 0.05769 | 0.0 | 5.88 Comm | 0.037252 | 0.037252 | 0.037252 | 0.0 | 3.80 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.02 Modify | 0.0007112 | 0.0007112 | 0.0007112 | 0.0 | 0.07 Other | | 0.09436 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48199 ave 48199 max 48199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48199 Ave neighs/atom = 415.509 Neighbor list builds = 68 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1233685 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1233685 -128.46677 -128.46677 -47.223311 13.697024 -4.4126193 -150.95434 -128.46677 0 1233700 -128.46757 -128.46757 -19.489933 -46.512046 -18.001343 6.0435907 -128.46757 0 1233800 -128.46774 -128.46774 1.4686691 2.2902379 2.5819967 -0.46622722 -128.46774 0 1233900 -128.46774 -128.46774 0.025808286 -0.38478355 -0.18202695 0.64423536 -128.46774 0 1234000 -128.46774 -128.46774 0.022963409 0.076465348 0.061964857 -0.069539978 -128.46774 0 1234100 -128.46774 -128.46774 0.0074910919 0.0047162516 -0.052126603 0.069883627 -128.46774 0 1234200 -128.46774 -128.46774 0.0021807861 0.00030732169 0.0037470546 0.002487982 -128.46774 0 1234300 -128.46774 -128.46774 2.0578413e-05 2.9331431e-05 8.7046668e-06 2.3699141e-05 -128.46774 0 1234400 -128.46774 -128.46774 1.1801254e-06 -1.8163003e-06 2.7626194e-06 2.5940571e-06 -128.46774 0 1234500 -128.46774 -128.46774 -4.4915166e-08 -4.9845605e-08 -4.3382264e-08 -4.1517629e-08 -128.46774 0 1234547 -128.46774 -128.46774 -2.9200674e-10 -9.4984424e-10 -1.3479368e-09 1.4217608e-09 -128.46774 0 Loop time of 1.25407 on 1 procs for 862 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.466769807 -128.467744788 -128.467744788 Force two-norm initial, final = 0.433849 8.6106e-12 Force max component initial, final = 0.423874 3.99224e-12 Final line search alpha, max atom move = 1 3.99224e-12 Iterations, force evaluations = 862 1724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95918 | 0.95918 | 0.95918 | 0.0 | 76.48 Neigh | 0.12593 | 0.12593 | 0.12593 | 0.0 | 10.04 Comm | 0.049451 | 0.049451 | 0.049451 | 0.0 | 3.94 Output | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.01 Modify | 0.0008595 | 0.0008595 | 0.0008595 | 0.0 | 0.07 Other | | 0.1185 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48199 ave 48199 max 48199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48199 Ave neighs/atom = 415.509 Neighbor list builds = 134 Dangerous builds = 92 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1234547 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1234547 -128.5007 -128.5007 -65.1667 16.462019 -6.8840754 -205.07804 -128.5007 0 1234600 -128.50246 -128.50246 -11.671726 4.0326232 -12.130118 -26.917682 -128.50246 0 1234700 -128.50254 -128.50254 -0.37121742 0.77805082 -0.59069653 -1.3010066 -128.50254 0 1234800 -128.50254 -128.50254 -0.14061496 0.010807086 -0.31781392 -0.11483805 -128.50254 0 1234900 -128.50254 -128.50254 0.11575602 0.35642472 0.2906556 -0.29981227 -128.50254 0 1235000 -128.50254 -128.50254 -0.00085303605 0.00040449347 -0.0037559186 0.00079231699 -128.50254 0 1235100 -128.50254 -128.50254 -0.00095956853 -0.0018185057 -0.0042755109 0.003215311 -128.50254 0 1235200 -128.50254 -128.50254 1.3026678e-05 -8.4788392e-05 0.00024172355 -0.00011785512 -128.50254 0 1235232 -128.50254 -128.50254 0.0012419617 0.0012481092 0.0017086334 0.00076914252 -128.50254 0 Loop time of 0.952545 on 1 procs for 685 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.500699092 -128.502536481 -128.502536481 Force two-norm initial, final = 0.588969 6.3514e-06 Force max component initial, final = 0.575743 4.79575e-06 Final line search alpha, max atom move = 1 4.79575e-06 Iterations, force evaluations = 685 1370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73158 | 0.73158 | 0.73158 | 0.0 | 76.80 Neigh | 0.095582 | 0.095582 | 0.095582 | 0.0 | 10.03 Comm | 0.037114 | 0.037114 | 0.037114 | 0.0 | 3.90 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.02 Modify | 0.0006299 | 0.0006299 | 0.0006299 | 0.0 | 0.07 Other | | 0.08748 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48263 ave 48263 max 48263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48263 Ave neighs/atom = 416.06 Neighbor list builds = 104 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1235232 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1235232 -128.54445 -128.54445 -81.461335 20.471866 -7.3358545 -257.52002 -128.54445 0 1235300 -128.54732 -128.54732 -0.83403876 -1.4141484 -1.0321039 -0.055863971 -128.54732 0 1235400 -128.54741 -128.54741 -0.64405944 -0.76702407 2.3693344 -3.5344886 -128.54741 0 1235500 -128.54741 -128.54741 0.057523263 -0.097068171 -0.12360677 0.39324473 -128.54741 0 1235600 -128.54741 -128.54741 -0.017669303 -0.10015899 0.075304628 -0.028153546 -128.54741 0 1235700 -128.54742 -128.54742 -0.00063764969 -0.0015121567 0.00037557658 -0.00077636893 -128.54742 0 1235728 -128.54742 -128.54742 -0.00026270001 3.7841028e-05 -0.00050441052 -0.00032153053 -128.54742 0 Loop time of 0.743766 on 1 procs for 496 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.544454767 -128.547415035 -128.547415035 Force two-norm initial, final = 0.73941 2.29272e-06 Force max component initial, final = 0.722782 1.41531e-06 Final line search alpha, max atom move = 1 1.41531e-06 Iterations, force evaluations = 496 992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53867 | 0.53867 | 0.53867 | 0.0 | 72.42 Neigh | 0.10956 | 0.10956 | 0.10956 | 0.0 | 14.73 Comm | 0.029773 | 0.029773 | 0.029773 | 0.0 | 4.00 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.01 Modify | 0.00048399 | 0.00048399 | 0.00048399 | 0.0 | 0.07 Other | | 0.06518 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48311 ave 48311 max 48311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48311 Ave neighs/atom = 416.474 Neighbor list builds = 124 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1235728 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1235728 -128.59838 -128.59838 -98.597091 21.760502 -9.5496872 -308.00209 -128.59838 0 1235800 -128.60258 -128.60258 2.2830923 2.4318408 1.8520253 2.5654108 -128.60258 0 1235900 -128.60272 -128.60272 0.59245052 2.5840416 3.1351418 -3.9418318 -128.60272 0 1236000 -128.60272 -128.60272 0.087284313 -0.082145197 0.1426929 0.20130523 -128.60272 0 1236100 -128.60272 -128.60272 0.076130911 0.072758568 0.10731289 0.048321279 -128.60272 0 1236200 -128.60272 -128.60272 0.013564872 0.028608101 -0.027985887 0.040072403 -128.60272 0 1236237 -128.60272 -128.60272 -0.00020902973 0.0015704619 0.00079662609 -0.0029941772 -128.60272 0 Loop time of 0.744562 on 1 procs for 509 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.598380392 -128.602718954 -128.602718954 Force two-norm initial, final = 0.883864 1.01046e-05 Force max component initial, final = 0.864188 8.40105e-06 Final line search alpha, max atom move = 1 8.40105e-06 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54802 | 0.54802 | 0.54802 | 0.0 | 73.60 Neigh | 0.10045 | 0.10045 | 0.10045 | 0.0 | 13.49 Comm | 0.029882 | 0.029882 | 0.029882 | 0.0 | 4.01 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.01 Modify | 0.00049329 | 0.00049329 | 0.00049329 | 0.0 | 0.07 Other | | 0.06561 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48375 ave 48375 max 48375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48375 Ave neighs/atom = 417.026 Neighbor list builds = 112 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1236237 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1236237 -128.66269 -128.66269 -114.35729 21.07634 -10.035444 -354.11276 -128.66269 0 1236300 -128.66835 -128.66835 4.0756202 5.0536456 0.73109331 6.4421216 -128.66835 0 1236400 -128.66857 -128.66857 -1.1726889 -2.466228 -1.1616282 0.10978944 -128.66857 0 1236500 -128.66857 -128.66857 0.2644098 -0.46463527 0.077924238 1.1799404 -128.66857 0 1236600 -128.66857 -128.66857 -0.085929713 -0.15718345 0.12076474 -0.22137043 -128.66857 0 1236700 -128.66857 -128.66857 0.35621568 0.86904993 0.1024171 0.097180015 -128.66857 0 1236800 -128.66857 -128.66857 -0.038842535 -0.10053015 -0.005371453 -0.010626005 -128.66857 0 1236900 -128.66857 -128.66857 -0.0065092345 -0.034964349 -0.0048192939 0.02025594 -128.66857 0 1237000 -128.66857 -128.66857 -0.0013406181 0.00090298407 0.0012599021 -0.0061847405 -128.66857 0 Loop time of 1.11891 on 1 procs for 763 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.662687749 -128.668574588 -128.668574588 Force two-norm initial, final = 1.01549 2.46665e-05 Force max component initial, final = 0.993173 1.73464e-05 Final line search alpha, max atom move = 1 1.73464e-05 Iterations, force evaluations = 763 1526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80845 | 0.80845 | 0.80845 | 0.0 | 72.25 Neigh | 0.16811 | 0.16811 | 0.16811 | 0.0 | 15.02 Comm | 0.044663 | 0.044663 | 0.044663 | 0.0 | 3.99 Output | 0.00015163 | 0.00015163 | 0.00015163 | 0.0 | 0.01 Modify | 0.00069785 | 0.00069785 | 0.00069785 | 0.0 | 0.06 Other | | 0.09683 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48351 ave 48351 max 48351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48351 Ave neighs/atom = 416.819 Neighbor list builds = 196 Dangerous builds = 140 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1237000 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1237000 -128.73706 -128.73706 -129.77429 18.228515 -9.4538595 -398.09754 -128.73706 0 1237100 -128.74452 -128.74452 3.722462 2.4167508 9.2839916 -0.53335643 -128.74452 0 1237200 -128.74461 -128.74461 2.2098376 2.4947524 3.1207668 1.0139936 -128.74461 0 1237300 -128.74461 -128.74461 -0.23362399 -0.80326505 0.83827501 -0.73588192 -128.74461 0 1237400 -128.74461 -128.74461 0.16352467 0.30611737 0.11870162 0.065755003 -128.74461 0 1237500 -128.74461 -128.74461 -0.0028640888 0.00040731972 0.0013951602 -0.010394746 -128.74461 0 1237600 -128.74461 -128.74461 -1.9497807e-05 -5.9551762e-05 9.5453245e-06 -8.4869828e-06 -128.74461 0 1237662 -128.74461 -128.74461 1.8597248e-06 -1.4652076e-06 6.1558786e-06 8.8850336e-07 -128.74461 0 Loop time of 0.995355 on 1 procs for 662 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.737058713 -128.744613263 -128.744613263 Force two-norm initial, final = 1.14038 2.55882e-08 Force max component initial, final = 1.11603 1.72497e-08 Final line search alpha, max atom move = 1 1.72497e-08 Iterations, force evaluations = 662 1323 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72017 | 0.72017 | 0.72017 | 0.0 | 72.35 Neigh | 0.14791 | 0.14791 | 0.14791 | 0.0 | 14.86 Comm | 0.039503 | 0.039503 | 0.039503 | 0.0 | 3.97 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.01 Modify | 0.00066233 | 0.00066233 | 0.00066233 | 0.0 | 0.07 Other | | 0.08698 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48397 ave 48397 max 48397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48397 Ave neighs/atom = 417.216 Neighbor list builds = 174 Dangerous builds = 118 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1237662 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1237662 -128.82031 -128.82031 -140.81066 12.771425 -8.2364581 -426.96695 -128.82031 0 1237700 -128.82852 -128.82852 2.8803989 -4.2324144 11.144646 1.7289649 -128.82852 0 1237800 -128.82917 -128.82917 -1.2409119 0.62672259 -4.1389131 -0.21054515 -128.82917 0 1237900 -128.82919 -128.82919 1.3446889 1.9459608 0.55332632 1.5347794 -128.82919 0 1238000 -128.8292 -128.8292 0.34222315 0.032350337 0.95709556 0.037223552 -128.8292 0 1238100 -128.8292 -128.8292 -0.014084805 -0.03723689 -0.054018163 0.049000637 -128.8292 0 1238200 -128.8292 -128.8292 0.00080020087 -0.012656926 0.024040011 -0.0089824817 -128.8292 0 1238300 -128.8292 -128.8292 -0.00047433375 0.018471131 -0.0028299985 -0.017064134 -128.8292 0 1238400 -128.8292 -128.8292 -0.00011671012 0.0005249606 -0.0012397795 0.00036468853 -128.8292 0 1238478 -128.8292 -128.8292 -2.1224021e-06 -1.7100904e-05 6.2564526e-06 4.4772455e-06 -128.8292 0 Loop time of 1.22119 on 1 procs for 816 steps with 116 atoms 97.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.82030593 -128.829202226 -128.829202226 Force two-norm initial, final = 1.22249 1.1359e-07 Force max component initial, final = 1.19636 4.78861e-08 Final line search alpha, max atom move = 1 4.78861e-08 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89312 | 0.89312 | 0.89312 | 0.0 | 73.14 Neigh | 0.17532 | 0.17532 | 0.17532 | 0.0 | 14.36 Comm | 0.04736 | 0.04736 | 0.04736 | 0.0 | 3.88 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.01 Modify | 0.00082755 | 0.00082755 | 0.00082755 | 0.0 | 0.07 Other | | 0.1044 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48437 ave 48437 max 48437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48437 Ave neighs/atom = 417.56 Neighbor list builds = 194 Dangerous builds = 117 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1238478 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1238478 -128.90916 -128.90916 -145.79886 4.6508228 -3.4254275 -438.62199 -128.90916 0 1238500 -128.9178 -128.9178 -9.214976 100.94957 -53.110251 -75.484247 -128.9178 0 1238600 -128.9187 -128.9187 0.30773732 -1.2693053 -1.8567791 4.0492963 -128.9187 0 1238700 -128.91875 -128.91875 -0.3883504 -0.21834807 -0.54620148 -0.40050166 -128.91875 0 1238800 -128.91876 -128.91876 0.16991043 0.86741189 0.11568969 -0.47337029 -128.91876 0 1238900 -128.91876 -128.91876 -0.0075071312 0.00028967719 -0.052471841 0.029660771 -128.91876 0 1239000 -128.91876 -128.91876 -0.060306982 -0.063362718 0.010146779 -0.12770501 -128.91876 0 1239100 -128.91876 -128.91876 -0.0075922447 -0.051556376 0.076842915 -0.048063273 -128.91876 0 1239200 -128.91876 -128.91876 0.0025983294 0.0092916446 0.0056864497 -0.0071831061 -128.91876 0 1239300 -128.91876 -128.91876 -0.003166504 0.0048245357 0.0014176595 -0.015741707 -128.91876 0 1239400 -128.91876 -128.91876 0.0016585958 -0.0012145203 0.0066343697 -0.00044406203 -128.91876 0 1239500 -128.91876 -128.91876 -4.6958957e-05 -0.00031815406 -0.00029477105 0.00047204823 -128.91876 0 1239600 -128.91876 -128.91876 -2.2235647e-06 1.9582314e-06 3.1335078e-06 -1.1762433e-05 -128.91876 0 1239700 -128.91876 -128.91876 -7.0498892e-09 -2.3290507e-08 -6.6178809e-09 8.7587204e-09 -128.91876 0 1239703 -128.91876 -128.91876 -6.8643164e-09 -4.8435926e-09 -7.3516568e-09 -8.3976998e-09 -128.91876 0 Loop time of 1.69659 on 1 procs for 1225 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.90915582 -128.918756513 -128.918756513 Force two-norm initial, final = 1.25534 3.46363e-11 Force max component initial, final = 1.22836 2.35192e-11 Final line search alpha, max atom move = 1 2.35192e-11 Iterations, force evaluations = 1225 2450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3214 | 1.3214 | 1.3214 | 0.0 | 77.88 Neigh | 0.15082 | 0.15082 | 0.15082 | 0.0 | 8.89 Comm | 0.065073 | 0.065073 | 0.065073 | 0.0 | 3.84 Output | 0.00026989 | 0.00026989 | 0.00026989 | 0.0 | 0.02 Modify | 0.0011508 | 0.0011508 | 0.0011508 | 0.0 | 0.07 Other | | 0.1579 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48437 ave 48437 max 48437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48437 Ave neighs/atom = 417.56 Neighbor list builds = 167 Dangerous builds = 127 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1239703 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1239703 -128.99791 -128.99791 -144.09198 -9.6715938 1.2867711 -423.89112 -128.99791 0 1239800 -129.00688 -129.00688 7.0423186 6.2947028 0.39775453 14.434499 -129.00688 0 1239900 -129.00695 -129.00695 0.51967208 1.8953988 -0.72213224 0.38574965 -129.00695 0 1240000 -129.00696 -129.00696 -0.10546364 -0.020150942 -0.31232891 0.016088926 -129.00696 0 1240100 -129.00696 -129.00696 0.10102888 -0.28932567 0.20787893 0.38453338 -129.00696 0 1240200 -129.00696 -129.00696 0.0032507905 -0.014735465 0.018712171 0.0057756654 -129.00696 0 1240300 -129.00696 -129.00696 0.027330854 0.074453868 0.04116437 -0.033625677 -129.00696 0 1240303 -129.00696 -129.00696 0.0039480682 0.013376817 -0.0074595175 0.0059269054 -129.00696 0 Loop time of 0.89187 on 1 procs for 600 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.99791169 -129.006955874 -129.006955874 Force two-norm initial, final = 1.21336 5.63051e-05 Force max component initial, final = 1.18647 3.74183e-05 Final line search alpha, max atom move = 1 3.74183e-05 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63116 | 0.63116 | 0.63116 | 0.0 | 70.77 Neigh | 0.14909 | 0.14909 | 0.14909 | 0.0 | 16.72 Comm | 0.036175 | 0.036175 | 0.036175 | 0.0 | 4.06 Output | 0.0001204 | 0.0001204 | 0.0001204 | 0.0 | 0.01 Modify | 0.00054216 | 0.00054216 | 0.00054216 | 0.0 | 0.06 Other | | 0.07478 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48467 ave 48467 max 48467 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48467 Ave neighs/atom = 417.819 Neighbor list builds = 174 Dangerous builds = 109 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1240303 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1240303 -129.0772 -129.0772 -127.79482 -27.396225 12.738669 -368.7269 -129.0772 0 1240400 -129.08389 -129.08389 18.216166 26.250854 25.249739 3.1479054 -129.08389 0 1240500 -129.08398 -129.08398 -4.760519 -4.7674325 -2.3561933 -7.1579312 -129.08398 0 1240600 -129.08398 -129.08398 0.42093218 0.78313571 0.28863571 0.19102511 -129.08398 0 1240700 -129.08398 -129.08398 -0.037542838 -0.079345136 -0.024502863 -0.0087805141 -129.08398 0 1240800 -129.08398 -129.08398 0.0091238342 0.013017698 0.010603239 0.003750566 -129.08398 0 1240900 -129.08398 -129.08398 0.012873448 0.015076429 0.0086170075 0.014926907 -129.08398 0 1241000 -129.08398 -129.08398 -0.0093595295 -0.009907431 -0.0059123053 -0.012258852 -129.08398 0 1241100 -129.08398 -129.08398 2.1407528e-05 0.0024925032 -0.003930357 0.0015020764 -129.08398 0 1241200 -129.08398 -129.08398 -3.5170547e-07 -3.6983384e-07 -3.3362513e-07 -3.5165743e-07 -129.08398 0 1241300 -129.08398 -129.08398 -7.5246186e-09 -4.3112492e-09 -1.1761302e-08 -6.5013044e-09 -129.08398 0 1241380 -129.08398 -129.08398 6.2337346e-10 -3.4371125e-11 1.8331552e-10 1.721176e-09 -129.08398 0 Loop time of 1.44542 on 1 procs for 1077 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.077195976 -129.083981992 -129.083981992 Force two-norm initial, final = 1.05841 7.77007e-12 Force max component initial, final = 1.03154 4.81556e-12 Final line search alpha, max atom move = 1 4.81556e-12 Iterations, force evaluations = 1077 2154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1132 | 1.1132 | 1.1132 | 0.0 | 77.01 Neigh | 0.14567 | 0.14567 | 0.14567 | 0.0 | 10.08 Comm | 0.055633 | 0.055633 | 0.055633 | 0.0 | 3.85 Output | 0.00024414 | 0.00024414 | 0.00024414 | 0.0 | 0.02 Modify | 0.0014212 | 0.0014212 | 0.0014212 | 0.0 | 0.10 Other | | 0.1293 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48497 ave 48497 max 48497 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48497 Ave neighs/atom = 418.078 Neighbor list builds = 172 Dangerous builds = 124 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1241380 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1241380 -129.13474 -129.13474 -89.729024 -43.904069 30.153735 -255.43674 -129.13474 0 1241400 -129.13759 -129.13759 -13.389447 -25.149981 -12.886071 -2.132288 -129.13759 0 1241500 -129.13799 -129.13799 -22.814138 -60.139808 26.756673 -35.05928 -129.13799 0 1241600 -129.13803 -129.13803 -0.32911735 0.20573636 0.09566325 -1.2887517 -129.13803 0 1241700 -129.13803 -129.13803 -0.1380708 -0.31987177 0.15946311 -0.25380375 -129.13803 0 1241800 -129.13803 -129.13803 0.011573542 0.010477251 0.0084675577 0.015775816 -129.13803 0 1241900 -129.13803 -129.13803 -0.0051969683 -0.0065403825 -0.004677849 -0.0043726733 -129.13803 0 1241914 -129.13803 -129.13803 -0.00093900875 -0.001121382 2.8905157e-06 -0.0016985348 -129.13803 0 Loop time of 0.781779 on 1 procs for 534 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.134735809 -129.138033256 -129.138033256 Force two-norm initial, final = 0.746494 8.43591e-06 Force max component initial, final = 0.714304 4.75011e-06 Final line search alpha, max atom move = 1 4.75011e-06 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5813 | 0.5813 | 0.5813 | 0.0 | 74.36 Neigh | 0.098922 | 0.098922 | 0.098922 | 0.0 | 12.65 Comm | 0.030899 | 0.030899 | 0.030899 | 0.0 | 3.95 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.02 Modify | 0.00052118 | 0.00052118 | 0.00052118 | 0.0 | 0.07 Other | | 0.06999 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48489 ave 48489 max 48489 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48489 Ave neighs/atom = 418.009 Neighbor list builds = 108 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1241914 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1241914 -129.15936 -129.15936 -38.798091 -60.728068 48.96163 -104.62784 -129.15936 0 1242000 -129.1599 -129.1599 0.94922314 6.4732484 -1.0209856 -2.6045934 -129.1599 0 1242100 -129.15991 -129.15991 -0.19923598 0.027935601 -0.21097177 -0.41467176 -129.15991 0 1242200 -129.15991 -129.15991 0.12105512 0.24253684 -0.041264779 0.16189329 -129.15991 0 1242300 -129.15991 -129.15991 0.0054835943 0.01708687 0.0059630181 -0.0065991048 -129.15991 0 1242400 -129.15991 -129.15991 -2.0290332e-06 7.2399095e-06 5.6888635e-06 -1.9015873e-05 -129.15991 0 1242500 -129.15991 -129.15991 -6.8640504e-07 -2.3383081e-07 7.2652643e-07 -2.5519107e-06 -129.15991 0 1242600 -129.15991 -129.15991 1.5775453e-09 -3.8987272e-09 6.7033295e-09 1.9280336e-09 -129.15991 0 1242637 -129.15991 -129.15991 -1.0743295e-09 -4.0587377e-10 -1.7542847e-09 -1.0628299e-09 -129.15991 0 Loop time of 0.934963 on 1 procs for 723 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.159363301 -129.159905398 -129.159905398 Force two-norm initial, final = 0.370568 7.38183e-12 Force max component initial, final = 0.292498 4.9032e-12 Final line search alpha, max atom move = 1 4.9032e-12 Iterations, force evaluations = 723 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75477 | 0.75477 | 0.75477 | 0.0 | 80.73 Neigh | 0.055987 | 0.055987 | 0.055987 | 0.0 | 5.99 Comm | 0.034986 | 0.034986 | 0.034986 | 0.0 | 3.74 Output | 0.00013661 | 0.00013661 | 0.00013661 | 0.0 | 0.01 Modify | 0.00071526 | 0.00071526 | 0.00071526 | 0.0 | 0.08 Other | | 0.08837 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48481 ave 48481 max 48481 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48481 Ave neighs/atom = 417.94 Neighbor list builds = 63 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1242637 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1242637 -129.14812 -129.14812 18.588554 -71.417015 65.692897 61.48978 -129.14812 0 1242700 -129.14832 -129.14832 -4.6013489 -2.7203481 -6.7862136 -4.2974851 -129.14832 0 1242800 -129.14833 -129.14833 -0.020030129 0.02895296 -0.107743 0.018699647 -129.14833 0 1242900 -129.14833 -129.14833 0.030564082 -0.11244869 0.085412768 0.11872816 -129.14833 0 1243000 -129.14833 -129.14833 6.5770195e-05 5.8362791e-05 1.5989813e-05 0.00012295798 -129.14833 0 1243100 -129.14833 -129.14833 1.0593719e-06 1.141196e-06 1.0542368e-06 9.8268299e-07 -129.14833 0 1243185 -129.14833 -129.14833 1.0610753e-09 -2.2154697e-09 4.7843266e-09 6.1436901e-10 -129.14833 0 Loop time of 0.791437 on 1 procs for 548 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.148124415 -129.148329558 -129.148329558 Force two-norm initial, final = 0.323389 1.92762e-11 Force max component initial, final = 0.199631 1.33725e-11 Final line search alpha, max atom move = 1 1.33725e-11 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6356 | 0.6356 | 0.6356 | 0.0 | 80.31 Neigh | 0.046169 | 0.046169 | 0.046169 | 0.0 | 5.83 Comm | 0.029808 | 0.029808 | 0.029808 | 0.0 | 3.77 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.01 Modify | 0.00058627 | 0.00058627 | 0.00058627 | 0.0 | 0.07 Other | | 0.07918 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48481 ave 48481 max 48481 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48481 Ave neighs/atom = 417.94 Neighbor list builds = 52 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1243185 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1243185 -129.10862 -129.10862 67.106664 -75.65253 77.074308 199.89821 -129.10862 0 1243200 -129.11012 -129.11012 -45.066901 -115.78268 -23.190126 3.7721043 -129.11012 0 1243300 -129.11042 -129.11042 2.0431996 -1.574965 4.4245448 3.2800192 -129.11042 0 1243400 -129.11043 -129.11043 0.13829765 0.18746677 0.16734171 0.060084483 -129.11043 0 1243500 -129.11044 -129.11044 0.053557215 0.76648161 0.38735579 -0.99316575 -129.11044 0 1243600 -129.11044 -129.11044 -0.018660285 -0.0081625423 -0.028374231 -0.019444081 -129.11044 0 1243629 -129.11044 -129.11044 0.00088960215 0.0041812783 -0.00093989534 -0.00057257648 -129.11044 0 Loop time of 0.645154 on 1 procs for 444 steps with 116 atoms 98.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.108621329 -129.110435139 -129.110435139 Force two-norm initial, final = 0.647286 2.22594e-05 Force max component initial, final = 0.558803 1.1693e-05 Final line search alpha, max atom move = 1 1.1693e-05 Iterations, force evaluations = 444 888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48205 | 0.48205 | 0.48205 | 0.0 | 74.72 Neigh | 0.080396 | 0.080396 | 0.080396 | 0.0 | 12.46 Comm | 0.024932 | 0.024932 | 0.024932 | 0.0 | 3.86 Output | 0.00010848 | 0.00010848 | 0.00010848 | 0.0 | 0.02 Modify | 0.00042772 | 0.00042772 | 0.00042772 | 0.0 | 0.07 Other | | 0.05724 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48481 ave 48481 max 48481 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48481 Ave neighs/atom = 417.94 Neighbor list builds = 92 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1243629 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1243629 -129.05384 -129.05384 101.79561 -68.487681 79.896912 293.97759 -129.05384 0 1243700 -129.0573 -129.0573 -5.892416 -12.564023 -4.7992855 -0.31393928 -129.0573 0 1243800 -129.05743 -129.05743 0.08902169 0.84949265 -0.18856239 -0.39386519 -129.05743 0 1243900 -129.05743 -129.05743 0.034902833 0.10475587 0.091053291 -0.091100661 -129.05743 0 1244000 -129.05743 -129.05743 -0.0056897858 -0.0066704641 -0.00093903509 -0.0094598582 -129.05743 0 1244100 -129.05743 -129.05743 -0.034745747 -0.033649445 -0.13619139 0.065603591 -129.05743 0 1244200 -129.05743 -129.05743 -0.033037477 0.017746503 -0.087380114 -0.02947882 -129.05743 0 1244300 -129.05743 -129.05743 -0.027842045 0.029705229 -0.066360755 -0.04687061 -129.05743 0 1244349 -129.05743 -129.05743 0.014034522 0.00087515379 0.010717797 0.030510616 -129.05743 0 Loop time of 1.08846 on 1 procs for 720 steps with 116 atoms 97.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.053836982 -129.057432545 -129.057432545 Force two-norm initial, final = 0.890989 9.52149e-05 Force max component initial, final = 0.821951 8.53009e-05 Final line search alpha, max atom move = 1 8.53009e-05 Iterations, force evaluations = 720 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78921 | 0.78921 | 0.78921 | 0.0 | 72.51 Neigh | 0.16476 | 0.16476 | 0.16476 | 0.0 | 15.14 Comm | 0.0422 | 0.0422 | 0.0422 | 0.0 | 3.88 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.01 Modify | 0.00067854 | 0.00067854 | 0.00067854 | 0.0 | 0.06 Other | | 0.09146 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48449 ave 48449 max 48449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48449 Ave neighs/atom = 417.664 Neighbor list builds = 178 Dangerous builds = 125 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1244349 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1244349 -128.99517 -128.99517 110.05081 -65.598069 74.547075 321.20343 -128.99517 0 1244400 -128.99925 -128.99925 -37.727038 -55.103562 -23.051525 -35.026027 -128.99925 0 1244500 -128.99945 -128.99945 4.8435091 5.7220814 8.2308086 0.57763728 -128.99945 0 1244600 -128.99946 -128.99946 -0.12020573 -0.10397547 -0.15199123 -0.10465049 -128.99946 0 1244700 -128.99946 -128.99946 -0.032215108 -0.007063007 -0.045653542 -0.043928775 -128.99946 0 1244800 -128.99946 -128.99946 0.0039089324 0.0094499757 -0.00050345839 0.0027802801 -128.99946 0 1244900 -128.99946 -128.99946 0.015303189 0.036269396 0.0054687163 0.0041714553 -128.99946 0 1245000 -128.99946 -128.99946 0.023918624 0.02915872 0.013365262 0.02923189 -128.99946 0 1245100 -128.99946 -128.99946 0.00091306471 -0.004602444 0.009693435 -0.0023517968 -128.99946 0 1245200 -128.99946 -128.99946 7.1197656e-05 0.00052931829 -0.00035682092 4.1095598e-05 -128.99946 0 1245300 -128.99946 -128.99946 1.4329811e-06 -1.1589357e-06 4.6397318e-06 8.1814715e-07 -128.99946 0 1245400 -128.99946 -128.99946 -2.8356523e-10 -3.389674e-09 -1.7023429e-09 4.2413212e-09 -128.99946 0 1245482 -128.99946 -128.99946 -1.9905567e-09 -1.5403265e-09 -4.5336069e-10 -3.9779829e-09 -128.99946 0 Loop time of 1.50743 on 1 procs for 1133 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.995170943 -128.999458625 -128.999458625 Force two-norm initial, final = 0.9605 1.21112e-11 Force max component initial, final = 0.898332 1.11248e-11 Final line search alpha, max atom move = 1 1.11248e-11 Iterations, force evaluations = 1133 2266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.22 | 1.22 | 1.22 | 0.0 | 80.93 Neigh | 0.084141 | 0.084141 | 0.084141 | 0.0 | 5.58 Comm | 0.056398 | 0.056398 | 0.056398 | 0.0 | 3.74 Output | 0.00027895 | 0.00027895 | 0.00027895 | 0.0 | 0.02 Modify | 0.001102 | 0.001102 | 0.001102 | 0.0 | 0.07 Other | | 0.1455 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48427 ave 48427 max 48427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48427 Ave neighs/atom = 417.474 Neighbor list builds = 94 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1245482 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1245482 -128.93975 -128.93975 107.15768 -56.366042 65.360635 312.47846 -128.93975 0 1245500 -128.94318 -128.94318 -5.7227644 -0.035855921 10.524375 -27.656813 -128.94318 0 1245600 -128.94375 -128.94375 -0.56583902 1.4323621 -0.68351178 -2.4463674 -128.94375 0 1245700 -128.94377 -128.94377 0.0025210721 -0.0023354564 -0.0016760985 0.011574771 -128.94377 0 1245800 -128.94377 -128.94377 -0.0078651173 -0.022806874 -0.0072025448 0.0064140673 -128.94377 0 1245900 -128.94377 -128.94377 -0.0005660768 -0.00049953619 -0.00038593603 -0.00081275819 -128.94377 0 1246000 -128.94377 -128.94377 -6.707352e-06 -2.0735431e-05 -1.2137654e-05 1.2751029e-05 -128.94377 0 1246100 -128.94377 -128.94377 -7.6150856e-07 9.5058209e-08 -8.5816714e-07 -1.5214167e-06 -128.94377 0 1246154 -128.94377 -128.94377 -4.5237879e-07 -4.4985835e-07 -1.1886677e-07 -7.8841123e-07 -128.94377 0 Loop time of 0.979111 on 1 procs for 672 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.939749638 -128.943769833 -128.943769833 Force two-norm initial, final = 0.926434 2.57386e-09 Force max component initial, final = 0.874211 2.20561e-09 Final line search alpha, max atom move = 1 2.20561e-09 Iterations, force evaluations = 672 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74529 | 0.74529 | 0.74529 | 0.0 | 76.12 Neigh | 0.1053 | 0.1053 | 0.1053 | 0.0 | 10.75 Comm | 0.037489 | 0.037489 | 0.037489 | 0.0 | 3.83 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.02 Modify | 0.00068712 | 0.00068712 | 0.00068712 | 0.0 | 0.07 Other | | 0.09019 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48387 ave 48387 max 48387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48387 Ave neighs/atom = 417.129 Neighbor list builds = 100 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1246154 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1246154 -128.89149 -128.89149 93.725335 -46.817916 54.202435 273.79149 -128.89149 0 1246200 -128.89445 -128.89445 -9.9111783 -9.0482544 -5.7097714 -14.975509 -128.89445 0 1246300 -128.89462 -128.89462 0.53041871 0.85172812 0.46854401 0.27098398 -128.89462 0 1246400 -128.89462 -128.89462 -0.13364299 -0.14499892 -0.13106468 -0.12486538 -128.89462 0 1246500 -128.89462 -128.89462 -0.069652118 -0.060134073 -0.083365686 -0.065456593 -128.89462 0 1246600 -128.89462 -128.89462 0.0028830406 0.0058584584 0.0092292706 -0.0064386073 -128.89462 0 1246683 -128.89462 -128.89462 -0.0052208775 -0.0052725179 -0.0092878977 -0.0011022168 -128.89462 0 Loop time of 0.739447 on 1 procs for 529 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.891492799 -128.894622343 -128.894622343 Force two-norm initial, final = 0.809266 3.01704e-05 Force max component initial, final = 0.766224 2.59992e-05 Final line search alpha, max atom move = 1 2.59992e-05 Iterations, force evaluations = 529 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5583 | 0.5583 | 0.5583 | 0.0 | 75.50 Neigh | 0.085271 | 0.085271 | 0.085271 | 0.0 | 11.53 Comm | 0.02947 | 0.02947 | 0.02947 | 0.0 | 3.99 Output | 0.0001123 | 0.0001123 | 0.0001123 | 0.0 | 0.02 Modify | 0.00050282 | 0.00050282 | 0.00050282 | 0.0 | 0.07 Other | | 0.06579 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48395 ave 48395 max 48395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48395 Ave neighs/atom = 417.198 Neighbor list builds = 100 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1246683 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1246683 -128.8523 -128.8523 75.696588 -36.908987 41.206583 222.79217 -128.8523 0 1246700 -128.85415 -128.85415 -9.7074935 -2.8547818 -6.293517 -19.974182 -128.85415 0 1246800 -128.85438 -128.85438 0.68105703 -5.6251721 -3.0796725 10.748016 -128.85438 0 1246900 -128.85439 -128.85439 1.1558023 2.3899768 1.4923258 -0.4148957 -128.85439 0 1247000 -128.8544 -128.8544 0.77231002 1.57129 -0.10936042 0.85500046 -128.8544 0 1247100 -128.8544 -128.8544 -0.0062844147 -0.0099162835 -0.0038664538 -0.0050705068 -128.8544 0 1247200 -128.8544 -128.8544 0.0040164016 -0.0030599934 0.01361764 0.0014915584 -128.8544 0 1247300 -128.8544 -128.8544 0.00014881966 0.00043768544 0.00031169902 -0.00030292547 -128.8544 0 1247400 -128.8544 -128.8544 -9.6074866e-07 8.7925312e-07 4.5631285e-07 -4.217812e-06 -128.8544 0 1247412 -128.8544 -128.8544 -1.1805243e-06 -8.5107294e-07 -1.4631684e-06 -1.2273315e-06 -128.8544 0 Loop time of 0.964725 on 1 procs for 729 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.852300927 -128.854395694 -128.854395694 Force two-norm initial, final = 0.656696 5.96715e-09 Force max component initial, final = 0.62368 4.09683e-09 Final line search alpha, max atom move = 1 4.09683e-09 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76322 | 0.76322 | 0.76322 | 0.0 | 79.11 Neigh | 0.074361 | 0.074361 | 0.074361 | 0.0 | 7.71 Comm | 0.036957 | 0.036957 | 0.036957 | 0.0 | 3.83 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.02 Modify | 0.00068879 | 0.00068879 | 0.00068879 | 0.0 | 0.07 Other | | 0.08931 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48385 ave 48385 max 48385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48385 Ave neighs/atom = 417.112 Neighbor list builds = 88 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1247412 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1247412 -128.82309 -128.82309 58.276122 -26.656756 31.443507 170.04162 -128.82309 0 1247500 -128.82425 -128.82425 -1.8705092 -5.5706169 7.9833684 -8.0242791 -128.82425 0 1247600 -128.82429 -128.82429 1.2990095 1.7352484 1.8259382 0.33584201 -128.82429 0 1247700 -128.82429 -128.82429 0.054748073 0.088310675 0.18221536 -0.10628181 -128.82429 0 1247800 -128.82429 -128.82429 -0.025614426 -0.045400971 -0.0317332 0.00029089295 -128.82429 0 1247900 -128.82429 -128.82429 -9.6728974e-05 0.00013722215 0.00028390463 -0.00071131369 -128.82429 0 1248000 -128.82429 -128.82429 -8.6198317e-06 -8.5343725e-06 -5.7739523e-05 4.04144e-05 -128.82429 0 1248100 -128.82429 -128.82429 7.8229187e-06 1.5051825e-05 6.0504426e-06 2.366489e-06 -128.82429 0 1248191 -128.82429 -128.82429 -1.4903304e-08 -3.5467269e-08 -2.5990626e-08 1.6747983e-08 -128.82429 0 Loop time of 1.12491 on 1 procs for 779 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.823093627 -128.824291294 -128.824291294 Force two-norm initial, final = 0.500191 1.35321e-10 Force max component initial, final = 0.476125 9.9332e-11 Final line search alpha, max atom move = 1 9.9332e-11 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85324 | 0.85324 | 0.85324 | 0.0 | 75.85 Neigh | 0.12454 | 0.12454 | 0.12454 | 0.0 | 11.07 Comm | 0.04346 | 0.04346 | 0.04346 | 0.0 | 3.86 Output | 0.00014472 | 0.00014472 | 0.00014472 | 0.0 | 0.01 Modify | 0.00077271 | 0.00077271 | 0.00077271 | 0.0 | 0.07 Other | | 0.1028 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48377 ave 48377 max 48377 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48377 Ave neighs/atom = 417.043 Neighbor list builds = 150 Dangerous builds = 101 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1248191 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1248191 -128.80431 -128.80431 36.908001 -19.122699 20.02874 109.81796 -128.80431 0 1248200 -128.80465 -128.80465 12.398708 25.972301 5.6076016 5.6162222 -128.80465 0 1248300 -128.80481 -128.80481 -0.2222873 -0.07903961 -0.05381806 -0.53400422 -128.80481 0 1248400 -128.80481 -128.80481 -0.66857593 -3.0633538 1.2128482 -0.15522225 -128.80481 0 1248500 -128.80481 -128.80481 -0.030547101 0.038159567 0.019431608 -0.14923248 -128.80481 0 1248600 -128.80481 -128.80481 -0.00038927378 0.0014951525 -0.0023517437 -0.00031123014 -128.80481 0 1248700 -128.80481 -128.80481 5.7289207e-06 -4.4497994e-06 1.6566937e-05 5.0696244e-06 -128.80481 0 1248800 -128.80481 -128.80481 4.5230453e-07 6.0042463e-07 -2.2743669e-06 3.0308559e-06 -128.80481 0 1248900 -128.80481 -128.80481 -1.2377971e-08 -8.9079424e-09 -1.3793197e-08 -1.4432773e-08 -128.80481 0 1248913 -128.80481 -128.80481 2.2365061e-09 3.0364845e-09 8.5966985e-10 2.8133639e-09 -128.80481 0 Loop time of 0.938186 on 1 procs for 722 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.804308943 -128.804813008 -128.804813008 Force two-norm initial, final = 0.323713 2.4088e-11 Force max component initial, final = 0.307553 8.50512e-12 Final line search alpha, max atom move = 1 8.50512e-12 Iterations, force evaluations = 722 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75406 | 0.75406 | 0.75406 | 0.0 | 80.37 Neigh | 0.059306 | 0.059306 | 0.059306 | 0.0 | 6.32 Comm | 0.035508 | 0.035508 | 0.035508 | 0.0 | 3.78 Output | 0.00017452 | 0.00017452 | 0.00017452 | 0.0 | 0.02 Modify | 0.00072336 | 0.00072336 | 0.00072336 | 0.0 | 0.08 Other | | 0.08841 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48409 ave 48409 max 48409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48409 Ave neighs/atom = 417.319 Neighbor list builds = 68 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1248913 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1248913 -128.79606 -128.79606 16.901791 -7.1422547 8.6048386 49.242789 -128.79606 0 1249000 -128.79617 -128.79617 -0.30893937 -0.51129414 0.0024174244 -0.4179414 -128.79617 0 1249100 -128.79617 -128.79617 0.12003987 0.18026124 -0.091603085 0.27146145 -128.79617 0 1249200 -128.79617 -128.79617 -0.089774014 -0.1400648 0.074100874 -0.20335811 -128.79617 0 1249300 -128.79617 -128.79617 0.010548026 0.0099835677 0.0060561482 0.015604361 -128.79617 0 1249339 -128.79617 -128.79617 -0.00028099622 -0.00030416782 -0.00047367387 -6.5146964e-05 -128.79617 0 Loop time of 0.545945 on 1 procs for 426 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.796064288 -128.796166446 -128.796166446 Force two-norm initial, final = 0.144336 1.668e-06 Force max component initial, final = 0.137925 1.32679e-06 Final line search alpha, max atom move = 1 1.32679e-06 Iterations, force evaluations = 426 852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44665 | 0.44665 | 0.44665 | 0.0 | 81.81 Neigh | 0.026146 | 0.026146 | 0.026146 | 0.0 | 4.79 Comm | 0.020355 | 0.020355 | 0.020355 | 0.0 | 3.73 Output | 8.0824e-05 | 8.0824e-05 | 8.0824e-05 | 0.0 | 0.01 Modify | 0.00041461 | 0.00041461 | 0.00041461 | 0.0 | 0.08 Other | | 0.05229 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48417 ave 48417 max 48417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48417 Ave neighs/atom = 417.388 Neighbor list builds = 30 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1249339 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1249339 -128.79831 -128.79831 -4.9850138 0.48635885 -2.4072824 -13.034118 -128.79831 0 1249400 -128.79832 -128.79832 0.12456617 0.10947453 0.12033657 0.1438874 -128.79832 0 1249500 -128.79832 -128.79832 0.0080477014 -0.025518096 0.014213518 0.035447682 -128.79832 0 1249600 -128.79832 -128.79832 0.00072130197 0.0003542885 0.00010890104 0.0017007164 -128.79832 0 1249700 -128.79832 -128.79832 0.00011766912 0.00015477793 9.8873074e-05 9.9356344e-05 -128.79832 0 1249727 -128.79832 -128.79832 1.6690861e-06 2.0528077e-05 2.5413912e-05 -4.093473e-05 -128.79832 0 Loop time of 0.529283 on 1 procs for 388 steps with 116 atoms 98.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.798311777 -128.798317864 -128.798317864 Force two-norm initial, final = 0.0377495 1.4847e-07 Force max component initial, final = 0.0365095 1.14661e-07 Final line search alpha, max atom move = 1 1.14661e-07 Iterations, force evaluations = 388 776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44181 | 0.44181 | 0.44181 | 0.0 | 83.47 Neigh | 0.012529 | 0.012529 | 0.012529 | 0.0 | 2.37 Comm | 0.019332 | 0.019332 | 0.019332 | 0.0 | 3.65 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.02 Modify | 0.00040627 | 0.00040627 | 0.00040627 | 0.0 | 0.08 Other | | 0.05511 | | | 10.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48398 ave 48398 max 48398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48398 Ave neighs/atom = 417.224 Neighbor list builds = 14 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1249727 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1249727 -128.8111 -128.8111 -23.372021 12.027902 -12.126986 -70.01698 -128.8111 0 1249800 -128.81132 -128.81132 -4.7575007 0.25394328 -10.203722 -4.3227235 -128.81132 0 1249900 -128.81132 -128.81132 0.044354751 0.10902299 0.15174981 -0.12770854 -128.81132 0 1250000 -128.81132 -128.81132 -0.009531902 -0.033938564 0.019480466 -0.014137607 -128.81132 0 1250100 -128.81132 -128.81132 0.00037124257 0.016426003 -0.01146702 -0.0038452561 -128.81132 0 1250200 -128.81132 -128.81132 0.001508629 0.0053270062 -0.0013731431 0.00057202398 -128.81132 0 1250300 -128.81132 -128.81132 -5.3242117e-06 -1.3903359e-05 -4.479453e-06 2.4101772e-06 -128.81132 0 1250386 -128.81132 -128.81132 1.0782605e-07 3.7232914e-07 -3.5705148e-08 -1.314584e-08 -128.81132 0 Loop time of 0.880131 on 1 procs for 659 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.811104654 -128.811318198 -128.811318198 Force two-norm initial, final = 0.205965 1.05568e-09 Force max component initial, final = 0.196119 1.04281e-09 Final line search alpha, max atom move = 1 1.04281e-09 Iterations, force evaluations = 659 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72196 | 0.72196 | 0.72196 | 0.0 | 82.03 Neigh | 0.039436 | 0.039436 | 0.039436 | 0.0 | 4.48 Comm | 0.032235 | 0.032235 | 0.032235 | 0.0 | 3.66 Output | 0.00012255 | 0.00012255 | 0.00012255 | 0.0 | 0.01 Modify | 0.00063038 | 0.00063038 | 0.00063038 | 0.0 | 0.07 Other | | 0.08575 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48422 ave 48422 max 48422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48422 Ave neighs/atom = 417.431 Neighbor list builds = 46 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1250386 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1250386 -128.83437 -128.83437 -39.817588 23.198144 -20.567369 -122.08354 -128.83437 0 1250400 -128.83494 -128.83494 2.5521384 0.060643115 2.5285656 5.0672063 -128.83494 0 1250500 -128.83506 -128.83506 2.8713558 3.2268192 1.0099001 4.3773481 -128.83506 0 1250600 -128.83506 -128.83506 1.8452683 1.2027178 2.2372594 2.0958276 -128.83506 0 1250700 -128.83506 -128.83506 0.067666399 0.08424165 0.065440259 0.053317289 -128.83506 0 1250800 -128.83506 -128.83506 0.0046942491 0.0039951579 0.014901693 -0.0048141036 -128.83506 0 1250900 -128.83506 -128.83506 -0.000503566 0.0013019234 0.00091453929 -0.0037271607 -128.83506 0 1251000 -128.83506 -128.83506 -4.2649919e-05 -5.1391913e-05 -0.00013947093 6.2913085e-05 -128.83506 0 1251100 -128.83506 -128.83506 -4.4990016e-06 -4.9721255e-06 -3.0519657e-06 -5.4729135e-06 -128.83506 0 1251200 -128.83506 -128.83506 9.5599049e-09 1.0512114e-08 1.2409617e-08 5.757984e-09 -128.83506 0 1251253 -128.83506 -128.83506 5.5609788e-10 6.2361106e-10 1.8063677e-10 8.6404581e-10 -128.83506 0 Loop time of 1.15909 on 1 procs for 867 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.834365308 -128.83506349 -128.83506349 Force two-norm initial, final = 0.360389 3.9442e-12 Force max component initial, final = 0.341932 2.42005e-12 Final line search alpha, max atom move = 1 2.42005e-12 Iterations, force evaluations = 867 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93123 | 0.93123 | 0.93123 | 0.0 | 80.34 Neigh | 0.071774 | 0.071774 | 0.071774 | 0.0 | 6.19 Comm | 0.043721 | 0.043721 | 0.043721 | 0.0 | 3.77 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.02 Modify | 0.0008347 | 0.0008347 | 0.0008347 | 0.0 | 0.07 Other | | 0.1114 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48454 ave 48454 max 48454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48454 Ave neighs/atom = 417.707 Neighbor list builds = 76 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1251253 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1251253 -128.86789 -128.86789 -57.686911 29.421057 -29.451586 -173.03021 -128.86789 0 1251300 -128.86923 -128.86923 -0.37981914 -0.14138183 -7.2129876 6.214912 -128.86923 0 1251400 -128.86931 -128.86931 -0.20716738 -0.076850563 0.18252493 -0.72717651 -128.86931 0 1251500 -128.86931 -128.86931 -0.047236541 0.041090436 -0.050272191 -0.13252787 -128.86931 0 1251600 -128.86931 -128.86931 -0.0044390483 -0.025871266 0.0068426465 0.0057114746 -128.86931 0 1251652 -128.86931 -128.86931 -0.00023170448 -0.00047145529 -0.00067999227 0.00045633411 -128.86931 0 Loop time of 0.567324 on 1 procs for 399 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.867890483 -128.869308243 -128.869308243 Force two-norm initial, final = 0.509224 3.53902e-06 Force max component initial, final = 0.484553 1.90391e-06 Final line search alpha, max atom move = 1 1.90391e-06 Iterations, force evaluations = 399 798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41012 | 0.41012 | 0.41012 | 0.0 | 72.29 Neigh | 0.086065 | 0.086065 | 0.086065 | 0.0 | 15.17 Comm | 0.022741 | 0.022741 | 0.022741 | 0.0 | 4.01 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.01 Modify | 0.00035787 | 0.00035787 | 0.00035787 | 0.0 | 0.06 Other | | 0.04796 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48486 ave 48486 max 48486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48486 Ave neighs/atom = 417.983 Neighbor list builds = 100 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1251652 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1251652 -128.91093 -128.91093 -76.492471 36.714112 -41.941199 -224.25033 -128.91093 0 1251700 -128.91313 -128.91313 -2.8665907 -8.2249587 10.620978 -10.995791 -128.91313 0 1251800 -128.91326 -128.91326 0.1254478 0.57383357 1.3361502 -1.5336404 -128.91326 0 1251900 -128.91326 -128.91326 0.071484248 -0.084092705 0.033563307 0.26498214 -128.91326 0 1252000 -128.91327 -128.91327 0.12577072 -0.024702141 0.085804968 0.31620933 -128.91327 0 1252100 -128.91327 -128.91327 0.00045262863 0.0019538415 -0.00072148455 0.00012552893 -128.91327 0 1252200 -128.91327 -128.91327 -0.0002859899 -0.00014162861 0.0016581441 -0.0023744852 -128.91327 0 1252263 -128.91327 -128.91327 6.4622484e-05 -0.00014996447 0.00047001761 -0.00012618569 -128.91327 0 Loop time of 0.879161 on 1 procs for 611 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.91092898 -128.913265244 -128.913265244 Force two-norm initial, final = 0.660431 1.42823e-06 Force max component initial, final = 0.627864 1.31567e-06 Final line search alpha, max atom move = 1 1.31567e-06 Iterations, force evaluations = 611 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64825 | 0.64825 | 0.64825 | 0.0 | 73.73 Neigh | 0.11783 | 0.11783 | 0.11783 | 0.0 | 13.40 Comm | 0.035068 | 0.035068 | 0.035068 | 0.0 | 3.99 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.02 Modify | 0.00056028 | 0.00056028 | 0.00056028 | 0.0 | 0.06 Other | | 0.07732 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48486 ave 48486 max 48486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48486 Ave neighs/atom = 417.983 Neighbor list builds = 142 Dangerous builds = 97 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1252263 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1252263 -128.96218 -128.96218 -89.527188 43.680347 -51.564204 -260.69771 -128.96218 0 1252300 -128.96516 -128.96516 -6.1461023 -1.1961101 -22.504691 5.262494 -128.96516 0 1252400 -128.96539 -128.96539 0.96645121 -0.55286404 2.1818954 1.2703223 -128.96539 0 1252500 -128.9654 -128.9654 -0.94869999 -0.20245536 -1.0288128 -1.6148318 -128.9654 0 1252600 -128.96541 -128.96541 0.093459067 0.15916583 0.15049654 -0.029285166 -128.96541 0 1252700 -128.96541 -128.96541 0.01128171 -0.010127362 0.012288463 0.031684028 -128.96541 0 1252800 -128.96541 -128.96541 9.2937383e-05 -0.00023263513 -0.0012027874 0.0017142346 -128.96541 0 1252886 -128.96541 -128.96541 6.3360725e-06 4.4690577e-06 3.5988186e-05 -2.1449026e-05 -128.96541 0 Loop time of 0.921572 on 1 procs for 623 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.962177883 -128.965405035 -128.965405035 Force two-norm initial, final = 0.769685 1.25839e-07 Force max component initial, final = 0.729719 1.00709e-07 Final line search alpha, max atom move = 1 1.00709e-07 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66165 | 0.66165 | 0.66165 | 0.0 | 71.80 Neigh | 0.14334 | 0.14334 | 0.14334 | 0.0 | 15.55 Comm | 0.036444 | 0.036444 | 0.036444 | 0.0 | 3.95 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.01 Modify | 0.0005722 | 0.0005722 | 0.0005722 | 0.0 | 0.06 Other | | 0.07944 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48478 ave 48478 max 48478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48478 Ave neighs/atom = 417.914 Neighbor list builds = 152 Dangerous builds = 102 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1252886 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1252886 -129.01894 -129.01894 -100.25645 50.120068 -62.602246 -288.28718 -129.01894 0 1252900 -129.02211 -129.02211 9.5079056 19.415882 6.7752801 2.3325544 -129.02211 0 1253000 -129.02281 -129.02281 0.65532897 -1.7530273 2.7209333 0.99808089 -129.02281 0 1253100 -129.02283 -129.02283 0.0089387561 -0.20943714 0.052267158 0.18398625 -129.02283 0 1253200 -129.02283 -129.02283 -0.20528133 -0.60036598 -0.18023544 0.16475742 -129.02283 0 1253300 -129.02283 -129.02283 -0.0026353796 0.086794272 -0.059084113 -0.035616298 -129.02283 0 1253400 -129.02283 -129.02283 0.010427031 0.0014589332 0.013250323 0.016571838 -129.02283 0 1253500 -129.02283 -129.02283 0.0076481147 0.015225684 6.7778982e-05 0.0076508806 -129.02283 0 1253600 -129.02283 -129.02283 1.6249876e-05 0.00025313272 -0.00035866985 0.00015428675 -129.02283 0 1253613 -129.02283 -129.02283 -0.0019619247 0.00015582855 -0.0034268094 -0.0026147931 -129.02283 0 Loop time of 0.981123 on 1 procs for 727 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.018935726 -129.022830811 -129.022830811 Force two-norm initial, final = 0.854318 1.20827e-05 Force max component initial, final = 0.8067 9.58658e-06 Final line search alpha, max atom move = 1 9.58658e-06 Iterations, force evaluations = 727 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75139 | 0.75139 | 0.75139 | 0.0 | 76.58 Neigh | 0.10282 | 0.10282 | 0.10282 | 0.0 | 10.48 Comm | 0.037934 | 0.037934 | 0.037934 | 0.0 | 3.87 Output | 0.00015736 | 0.00015736 | 0.00015736 | 0.0 | 0.02 Modify | 0.0006752 | 0.0006752 | 0.0006752 | 0.0 | 0.07 Other | | 0.08814 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48518 ave 48518 max 48518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48518 Ave neighs/atom = 418.259 Neighbor list builds = 120 Dangerous builds = 86 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1253613 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1253613 -129.07632 -129.07632 -94.911579 59.508779 -66.728377 -277.51514 -129.07632 0 1253700 -129.08005 -129.08005 -7.2208576 13.069969 -23.060551 -11.67199 -129.08005 0 1253800 -129.08011 -129.08011 0.013531234 0.046342703 -0.073354592 0.067605591 -129.08011 0 1253900 -129.08011 -129.08011 0.0031601395 0.014055567 0.015815866 -0.020391015 -129.08011 0 1254000 -129.08011 -129.08011 -0.002390345 0.016954977 0.013792083 -0.037918095 -129.08011 0 1254100 -129.08011 -129.08011 -6.4471618e-05 -0.00014368593 -9.4950487e-05 4.5221568e-05 -129.08011 0 1254139 -129.08011 -129.08011 8.6851935e-06 1.0491013e-05 1.326055e-05 2.3040179e-06 -129.08011 0 Loop time of 0.739301 on 1 procs for 526 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.076319895 -129.080111615 -129.080111615 Force two-norm initial, final = 0.832787 8.54855e-08 Force max component initial, final = 0.776299 3.70861e-08 Final line search alpha, max atom move = 1 3.70861e-08 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53995 | 0.53995 | 0.53995 | 0.0 | 73.03 Neigh | 0.10616 | 0.10616 | 0.10616 | 0.0 | 14.36 Comm | 0.029532 | 0.029532 | 0.029532 | 0.0 | 3.99 Output | 9.4652e-05 | 9.4652e-05 | 9.4652e-05 | 0.0 | 0.01 Modify | 0.00047755 | 0.00047755 | 0.00047755 | 0.0 | 0.06 Other | | 0.06309 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48526 ave 48526 max 48526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48526 Ave neighs/atom = 418.328 Neighbor list builds = 128 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1254139 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1254139 -129.12605 -129.12605 -82.611339 62.879365 -71.011881 -239.7015 -129.12605 0 1254200 -129.12875 -129.12875 0.029057944 -5.0071036 7.2986671 -2.2043897 -129.12875 0 1254300 -129.12885 -129.12885 0.88436533 2.3700764 -0.15966502 0.44268458 -129.12885 0 1254400 -129.12885 -129.12885 0.13364864 0.22243273 0.084236866 0.094276316 -129.12885 0 1254500 -129.12885 -129.12885 0.0078502083 0.0047534547 0.0047215979 0.014075572 -129.12885 0 1254600 -129.12885 -129.12885 -0.0085718475 -0.012912314 -0.0046182006 -0.0081850277 -129.12885 0 1254700 -129.12885 -129.12885 -0.0014848485 -0.0022223454 -0.00072712205 -0.0015050782 -129.12885 0 1254800 -129.12885 -129.12885 -0.00014675598 0.0001953683 -0.00035133167 -0.00028430458 -129.12885 0 1254842 -129.12885 -129.12885 -1.3079722e-06 -4.5769339e-06 -5.5399297e-06 6.192947e-06 -129.12885 0 Loop time of 0.956235 on 1 procs for 703 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.126053414 -129.128847583 -129.128847583 Force two-norm initial, final = 0.735261 5.87371e-08 Force max component initial, final = 0.670315 1.73195e-08 Final line search alpha, max atom move = 1 1.73195e-08 Iterations, force evaluations = 703 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74927 | 0.74927 | 0.74927 | 0.0 | 78.36 Neigh | 0.079096 | 0.079096 | 0.079096 | 0.0 | 8.27 Comm | 0.03683 | 0.03683 | 0.03683 | 0.0 | 3.85 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.01 Modify | 0.0006845 | 0.0006845 | 0.0006845 | 0.0 | 0.07 Other | | 0.09021 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48563 ave 48563 max 48563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48563 Ave neighs/atom = 418.647 Neighbor list builds = 90 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1254842 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1254842 -129.157 -129.157 -48.518881 67.692661 -68.722624 -144.52668 -129.157 0 1254900 -129.15799 -129.15799 -2.0371262 -2.1934194 -0.83497911 -3.0829801 -129.15799 0 1255000 -129.15805 -129.15805 0.91531842 0.37025968 -0.0012942599 2.3769898 -129.15805 0 1255100 -129.15805 -129.15805 0.016020078 0.015400207 0.099513878 -0.066853851 -129.15805 0 1255200 -129.15805 -129.15805 -0.012180233 -0.0097571742 -0.019395566 -0.0073879582 -129.15805 0 1255243 -129.15805 -129.15805 0.000642578 0.0016250034 0.00017094318 0.00013178742 -129.15805 0 Loop time of 0.563396 on 1 procs for 401 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.157000817 -129.158051327 -129.158051327 Force two-norm initial, final = 0.493917 1.21858e-05 Force max component initial, final = 0.404058 4.54155e-06 Final line search alpha, max atom move = 1 4.54155e-06 Iterations, force evaluations = 401 802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40948 | 0.40948 | 0.40948 | 0.0 | 72.68 Neigh | 0.083179 | 0.083179 | 0.083179 | 0.0 | 14.76 Comm | 0.022379 | 0.022379 | 0.022379 | 0.0 | 3.97 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.01 Modify | 0.00036955 | 0.00036955 | 0.00036955 | 0.0 | 0.07 Other | | 0.04791 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48603 ave 48603 max 48603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48603 Ave neighs/atom = 418.991 Neighbor list builds = 102 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1255243 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1255243 -129.15732 -129.15732 2.4261701 66.714567 -59.599994 0.16393642 -129.15732 0 1255300 -129.15735 -129.15735 0.0033672148 0.004362545 0.0029795405 0.0027595589 -129.15735 0 1255316 -129.15735 -129.15735 0.00064515181 -0.0065514033 0.0099271657 -0.001440307 -129.15735 0 Loop time of 0.0884809 on 1 procs for 73 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.157324307 -129.157347646 -129.157347646 Force two-norm initial, final = 0.250068 3.35669e-05 Force max component initial, final = 0.186489 2.77533e-05 Final line search alpha, max atom move = 1 2.77533e-05 Iterations, force evaluations = 73 146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.074789 | 0.074789 | 0.074789 | 0.0 | 84.53 Neigh | 0.0016489 | 0.0016489 | 0.0016489 | 0.0 | 1.86 Comm | 0.0032408 | 0.0032408 | 0.0032408 | 0.0 | 3.66 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.02 Modify | 7.0572e-05 | 7.0572e-05 | 7.0572e-05 | 0.0 | 0.08 Other | | 0.008712 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48611 ave 48611 max 48611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48611 Ave neighs/atom = 419.06 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1255316 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1255316 -129.12099 -129.12099 63.886461 58.742309 -45.32195 178.23902 -129.12099 0 1255400 -129.12239 -129.12239 1.1626537 2.9643979 -4.7733895 5.2969526 -129.12239 0 1255500 -129.12242 -129.12242 -0.41598146 -0.27059145 0.13531362 -1.1126666 -129.12242 0 1255600 -129.12242 -129.12242 0.11065462 -0.069830335 0.097957051 0.30383716 -129.12242 0 1255700 -129.12242 -129.12242 0.00032494246 0.0020826311 0.016856142 -0.017963946 -129.12242 0 1255800 -129.12242 -129.12242 0.00016442563 0.0002719982 0.0015774163 -0.0013561376 -129.12242 0 1255900 -129.12242 -129.12242 1.0972198e-05 -8.6402948e-05 0.00013825479 -1.893525e-05 -129.12242 0 1256000 -129.12242 -129.12242 8.6541595e-08 1.1750447e-08 3.7001428e-07 -1.2213994e-07 -129.12242 0 1256100 -129.12242 -129.12242 -4.6177956e-09 -7.1799637e-09 -6.5686269e-09 -1.0479606e-10 -129.12242 0 1256200 -129.12242 -129.12242 9.3554205e-10 1.3857521e-09 1.1665481e-09 2.5432591e-10 -129.12242 0 1256257 -129.12242 -129.12242 3.209908e-10 6.0528693e-10 3.1514297e-10 4.2542493e-11 -129.12242 0 Loop time of 1.22954 on 1 procs for 941 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.120993857 -129.122421741 -129.122421741 Force two-norm initial, final = 0.550908 2.65434e-12 Force max component initial, final = 0.498238 1.69221e-12 Final line search alpha, max atom move = 1 1.69221e-12 Iterations, force evaluations = 941 1882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97603 | 0.97603 | 0.97603 | 0.0 | 79.38 Neigh | 0.090843 | 0.090843 | 0.090843 | 0.0 | 7.39 Comm | 0.046157 | 0.046157 | 0.046157 | 0.0 | 3.75 Output | 0.00019431 | 0.00019431 | 0.00019431 | 0.0 | 0.02 Modify | 0.00083113 | 0.00083113 | 0.00083113 | 0.0 | 0.07 Other | | 0.1155 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48619 ave 48619 max 48619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48619 Ave neighs/atom = 419.129 Neighbor list builds = 108 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1256257 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1256257 -129.05294 -129.05294 123.07823 45.525765 -26.777611 350.48654 -129.05294 0 1256300 -129.05776 -129.05776 -1.3633488 6.5263236 -15.606224 4.9898542 -129.05776 0 1256400 -129.05808 -129.05808 -2.3952608 -2.638358 -0.95532651 -3.5920979 -129.05808 0 1256500 -129.05808 -129.05808 -0.030922279 -0.0057323416 -0.066851111 -0.020183385 -129.05808 0 1256600 -129.05808 -129.05808 -0.048301874 -0.065477822 -0.070322605 -0.0091051962 -129.05808 0 1256700 -129.05808 -129.05808 -0.077259121 -0.003401067 -0.072262882 -0.15611342 -129.05808 0 1256800 -129.05808 -129.05808 -0.0032901015 -0.0014597754 -0.0031306574 -0.0052798717 -129.05808 0 1256900 -129.05808 -129.05808 -2.1116178e-06 1.4525706e-06 5.8514242e-06 -1.3638848e-05 -129.05808 0 1257000 -129.05808 -129.05808 -1.1161772e-07 -1.4444386e-07 -1.0483733e-07 -8.5571974e-08 -129.05808 0 1257021 -129.05808 -129.05808 -1.275383e-07 -1.0154012e-06 -5.69847e-07 1.2026333e-06 -129.05808 0 Loop time of 1.05472 on 1 procs for 764 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.052943455 -129.058083502 -129.058083502 Force two-norm initial, final = 1.01412 4.70877e-09 Force max component initial, final = 0.979905 3.36211e-09 Final line search alpha, max atom move = 1 3.36211e-09 Iterations, force evaluations = 764 1528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8168 | 0.8168 | 0.8168 | 0.0 | 77.44 Neigh | 0.097805 | 0.097805 | 0.097805 | 0.0 | 9.27 Comm | 0.040475 | 0.040475 | 0.040475 | 0.0 | 3.84 Output | 0.00018573 | 0.00018573 | 0.00018573 | 0.0 | 0.02 Modify | 0.0007863 | 0.0007863 | 0.0007863 | 0.0 | 0.07 Other | | 0.09867 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48571 ave 48571 max 48571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48571 Ave neighs/atom = 418.716 Neighbor list builds = 110 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1257021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1257021 -128.96628 -128.96628 164.18161 26.293031 -9.8464822 476.09829 -128.96628 0 1257100 -128.97505 -128.97505 -3.5389946 -4.4153838 -10.026024 3.824424 -128.97505 0 1257200 -128.97522 -128.97522 -1.435164 -5.7112246 -3.6051759 5.0109085 -128.97522 0 1257300 -128.97522 -128.97522 0.21473647 0.23093369 0.22161231 0.19166342 -128.97522 0 1257400 -128.97522 -128.97522 0.0019564338 0.0020661548 -0.0036395134 0.0074426599 -128.97522 0 1257500 -128.97522 -128.97522 0.00028772751 0.00034240891 0.00031215395 0.00020861968 -128.97522 0 1257600 -128.97522 -128.97522 1.4122416e-05 -4.612042e-05 3.6169947e-05 5.2317722e-05 -128.97522 0 1257700 -128.97522 -128.97522 -2.2523601e-08 -8.1619075e-08 -1.82355e-07 1.9640328e-07 -128.97522 0 1257717 -128.97522 -128.97522 6.1100264e-09 1.7621206e-07 -3.7140713e-07 2.1352514e-07 -128.97522 0 Loop time of 0.982144 on 1 procs for 696 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.966275825 -128.975222529 -128.975222529 Force two-norm initial, final = 1.3647 1.31158e-09 Force max component initial, final = 1.33155 1.03921e-09 Final line search alpha, max atom move = 1 1.03921e-09 Iterations, force evaluations = 696 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72485 | 0.72485 | 0.72485 | 0.0 | 73.80 Neigh | 0.13162 | 0.13162 | 0.13162 | 0.0 | 13.40 Comm | 0.038397 | 0.038397 | 0.038397 | 0.0 | 3.91 Output | 0.00013447 | 0.00013447 | 0.00013447 | 0.0 | 0.01 Modify | 0.00063896 | 0.00063896 | 0.00063896 | 0.0 | 0.07 Other | | 0.08651 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48499 ave 48499 max 48499 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48499 Ave neighs/atom = 418.095 Neighbor list builds = 157 Dangerous builds = 104 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1257717 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1257717 -128.87436 -128.87436 178.76359 3.8767173 1.090894 531.32317 -128.87436 0 1257800 -128.88508 -128.88508 -7.711061 -13.068723 -21.654025 11.589565 -128.88508 0 1257900 -128.88527 -128.88527 0.75735515 -0.3863052 -1.916155 4.5745257 -128.88527 0 1258000 -128.88528 -128.88528 0.34279393 -0.53716631 -0.7618675 2.3274156 -128.88528 0 1258100 -128.88528 -128.88528 0.027041544 -0.12722734 -0.008185909 0.21653788 -128.88528 0 1258200 -128.88528 -128.88528 -0.0067519096 -0.059490874 0.03904327 0.00019187548 -128.88528 0 1258300 -128.88528 -128.88528 -0.001831936 0.00026452862 -0.00044836279 -0.005311974 -128.88528 0 1258369 -128.88528 -128.88528 0.0010255582 -0.0031637995 -0.0010239094 0.0072643835 -128.88528 0 Loop time of 0.921388 on 1 procs for 652 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.874361378 -128.885278477 -128.885278477 Force two-norm initial, final = 1.52095 2.24377e-05 Force max component initial, final = 1.48669 2.03249e-05 Final line search alpha, max atom move = 1 2.03249e-05 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68902 | 0.68902 | 0.68902 | 0.0 | 74.78 Neigh | 0.11213 | 0.11213 | 0.11213 | 0.0 | 12.17 Comm | 0.036232 | 0.036232 | 0.036232 | 0.0 | 3.93 Output | 0.00013375 | 0.00013375 | 0.00013375 | 0.0 | 0.01 Modify | 0.00062633 | 0.00062633 | 0.00062633 | 0.0 | 0.07 Other | | 0.08324 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48451 ave 48451 max 48451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48451 Ave neighs/atom = 417.681 Neighbor list builds = 134 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1258369 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1258369 -128.78589 -128.78589 179.28085 -9.3080448 7.0956047 540.05498 -128.78589 0 1258400 -128.79617 -128.79617 -11.983649 -18.848269 -14.525754 -2.5769239 -128.79617 0 1258500 -128.7968 -128.7968 -2.7023328 -12.409475 8.9132086 -4.6107315 -128.7968 0 1258600 -128.79685 -128.79685 -0.15680971 -0.12906316 -0.10900186 -0.23236412 -128.79685 0 1258700 -128.79685 -128.79685 0.099591278 0.072028646 0.078220851 0.14852434 -128.79685 0 1258800 -128.79685 -128.79685 -0.19451285 -0.16115622 -0.37501919 -0.047363142 -128.79685 0 1258900 -128.79685 -128.79685 0.017850371 0.041485862 0.003959101 0.0081061491 -128.79685 0 1259000 -128.79685 -128.79685 0.0069156615 0.0051007782 4.2272193e-05 0.015603934 -128.79685 0 1259100 -128.79685 -128.79685 0.0053272537 -0.00025033231 0.0082462273 0.0079858663 -128.79685 0 1259200 -128.79685 -128.79685 -0.00052945149 -0.00025937298 -0.00051458486 -0.00081439662 -128.79685 0 1259300 -128.79685 -128.79685 1.115875e-06 -1.7888409e-07 1.9081253e-05 -1.5554743e-05 -128.79685 0 1259385 -128.79685 -128.79685 -5.1179877e-08 -2.8013616e-07 -9.7449499e-08 2.2404603e-07 -128.79685 0 Loop time of 1.34918 on 1 procs for 1016 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.785892378 -128.796847826 -128.796847826 Force two-norm initial, final = 1.54587 1.67623e-09 Force max component initial, final = 1.51191 7.84767e-10 Final line search alpha, max atom move = 1 7.84767e-10 Iterations, force evaluations = 1016 2032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0442 | 1.0442 | 1.0442 | 0.0 | 77.39 Neigh | 0.12859 | 0.12859 | 0.12859 | 0.0 | 9.53 Comm | 0.05195 | 0.05195 | 0.05195 | 0.0 | 3.85 Output | 0.00021195 | 0.00021195 | 0.00021195 | 0.0 | 0.02 Modify | 0.00090289 | 0.00090289 | 0.00090289 | 0.0 | 0.07 Other | | 0.1234 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48395 ave 48395 max 48395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48395 Ave neighs/atom = 417.198 Neighbor list builds = 144 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1259385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1259385 -128.70531 -128.70531 167.07602 -19.516061 10.343808 510.40032 -128.70531 0 1259400 -128.71321 -128.71321 -60.461842 -141.59846 -75.529778 35.742715 -128.71321 0 1259500 -128.7149 -128.7149 -0.76546963 -0.15758787 3.3099439 -5.4487649 -128.7149 0 1259600 -128.71502 -128.71502 0.00022978862 0.030973639 -0.033229025 0.0029447518 -128.71502 0 1259700 -128.71502 -128.71502 -0.031328526 -0.040812051 -0.077474296 0.02430077 -128.71502 0 1259800 -128.71502 -128.71502 -0.056046715 -0.068411825 -0.038054129 -0.061674191 -128.71502 0 1259900 -128.71502 -128.71502 -0.0082228243 -0.0052816192 -0.010073479 -0.009313375 -128.71502 0 1260000 -128.71502 -128.71502 0.0052911253 0.0097527333 0.0093973629 -0.0032767202 -128.71502 0 1260052 -128.71502 -128.71502 -0.00017558629 -0.00014284761 -0.00019318303 -0.00019072824 -128.71502 0 Loop time of 0.940737 on 1 procs for 667 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.705310058 -128.715021782 -128.715021782 Force two-norm initial, final = 1.46188 1.16553e-06 Force max component initial, final = 1.42966 5.41369e-07 Final line search alpha, max atom move = 1 5.41369e-07 Iterations, force evaluations = 667 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6951 | 0.6951 | 0.6951 | 0.0 | 73.89 Neigh | 0.12666 | 0.12666 | 0.12666 | 0.0 | 13.46 Comm | 0.036208 | 0.036208 | 0.036208 | 0.0 | 3.85 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.02 Modify | 0.00059271 | 0.00059271 | 0.00059271 | 0.0 | 0.06 Other | | 0.08203 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48359 ave 48359 max 48359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48359 Ave neighs/atom = 416.888 Neighbor list builds = 154 Dangerous builds = 108 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1260052 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1260052 -128.74045 -128.74045 -48.18469 -10.375279 12.936811 -147.1156 -128.74045 0 1260100 -128.74135 -128.74135 0.82145736 1.246562 0.18686737 1.0309427 -128.74135 0 1260200 -128.74139 -128.74139 -1.2757689 -1.5130778 -0.91860547 -1.3956236 -128.74139 0 1260300 -128.74139 -128.74139 0.071228917 -0.022248349 0.19253117 0.043403925 -128.74139 0 1260400 -128.74139 -128.74139 0.26111928 0.45970603 0.18174572 0.14190608 -128.74139 0 1260500 -128.74139 -128.74139 -0.02499685 -0.042960329 0.056564858 -0.08859508 -128.74139 0 1260600 -128.74139 -128.74139 -0.0077433455 -0.031698564 0.022272353 -0.013803826 -128.74139 0 1260700 -128.74139 -128.74139 0.018135909 0.00060933266 0.0334401 0.020358293 -128.74139 0 1260800 -128.74139 -128.74139 0.00021715177 -0.00046967991 0.0007001781 0.00042095713 -128.74139 0 1260900 -128.74139 -128.74139 7.6411177e-07 2.1096509e-06 1.2402871e-06 -1.0576026e-06 -128.74139 0 1261000 -128.74139 -128.74139 6.9915017e-09 8.4106441e-11 -5.4274178e-09 2.6317816e-08 -128.74139 0 1261012 -128.74139 -128.74139 4.3337686e-10 -1.257778e-09 -1.7702792e-09 4.3281877e-09 -128.74139 0 Loop time of 1.27102 on 1 procs for 960 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.740446282 -128.741390474 -128.741390474 Force two-norm initial, final = 0.423334 3.51271e-11 Force max component initial, final = 0.412297 1.213e-11 Final line search alpha, max atom move = 1 1.213e-11 Iterations, force evaluations = 960 1920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.017 | 1.017 | 1.017 | 0.0 | 80.01 Neigh | 0.084345 | 0.084345 | 0.084345 | 0.0 | 6.64 Comm | 0.047636 | 0.047636 | 0.047636 | 0.0 | 3.75 Output | 0.00019932 | 0.00019932 | 0.00019932 | 0.0 | 0.02 Modify | 0.00087905 | 0.00087905 | 0.00087905 | 0.0 | 0.07 Other | | 0.121 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48391 ave 48391 max 48391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48391 Ave neighs/atom = 417.164 Neighbor list builds = 98 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1261012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1261012 -128.66132 -128.66132 149.90005 -25.788484 15.884123 459.60451 -128.66132 0 1261100 -128.66901 -128.66901 -4.3130122 -3.5574129 -7.0286853 -2.3529384 -128.66901 0 1261200 -128.66911 -128.66911 -0.066952054 -0.05419513 -0.031737759 -0.11492327 -128.66911 0 1261300 -128.66911 -128.66911 0.14337475 0.044952531 0.068523725 0.31664799 -128.66911 0 1261400 -128.66911 -128.66911 -0.087452911 0.32477072 0.10864023 -0.69576969 -128.66911 0 1261500 -128.66911 -128.66911 -0.022434451 -0.053258969 -0.05476003 0.040715645 -128.66911 0 1261600 -128.66911 -128.66911 -0.028067755 -0.013015034 -0.015115618 -0.056072614 -128.66911 0 1261700 -128.66911 -128.66911 -0.002904922 0.0052092874 -0.0099843788 -0.0039396747 -128.66911 0 1261800 -128.66911 -128.66911 2.9201278e-06 2.7856995e-05 1.6514338e-05 -3.5610949e-05 -128.66911 0 1261900 -128.66911 -128.66911 1.4410006e-08 -4.0207603e-09 4.5253166e-08 1.9976107e-09 -128.66911 0 1261942 -128.66911 -128.66911 4.4084365e-09 4.3058331e-09 1.5057877e-09 7.4136887e-09 -128.66911 0 Loop time of 1.21757 on 1 procs for 930 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.661323793 -128.669110853 -128.669110853 Force two-norm initial, final = 1.31732 2.72169e-11 Force max component initial, final = 1.28783 2.0773e-11 Final line search alpha, max atom move = 1 2.0773e-11 Iterations, force evaluations = 930 1860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96316 | 0.96316 | 0.96316 | 0.0 | 79.11 Neigh | 0.094719 | 0.094719 | 0.094719 | 0.0 | 7.78 Comm | 0.045967 | 0.045967 | 0.045967 | 0.0 | 3.78 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.01 Modify | 0.00086308 | 0.00086308 | 0.00086308 | 0.0 | 0.07 Other | | 0.1127 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48367 ave 48367 max 48367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48367 Ave neighs/atom = 416.957 Neighbor list builds = 110 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1261942 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1261942 -128.60103 -128.60103 126.53161 -29.513191 13.331134 395.7769 -128.60103 0 1262000 -128.60674 -128.60674 -4.4381155 3.6333751 -18.848347 1.9006258 -128.60674 0 1262100 -128.60689 -128.60689 0.78814729 6.0745973 -0.20234189 -3.5078135 -128.60689 0 1262200 -128.6069 -128.6069 0.12378693 0.12362958 -0.54645108 0.79418229 -128.6069 0 1262300 -128.6069 -128.6069 0.046500284 0.64638813 -0.079054634 -0.42783264 -128.6069 0 1262400 -128.6069 -128.6069 0.0015304963 0.0016572431 0.0012152427 0.0017190032 -128.6069 0 1262500 -128.6069 -128.6069 2.1277103e-05 0.0018105134 0.001104662 -0.0028513441 -128.6069 0 1262600 -128.6069 -128.6069 -2.1490814e-06 -1.5412632e-05 -3.3049065e-05 4.2014452e-05 -128.6069 0 1262700 -128.6069 -128.6069 6.5838449e-08 9.5411979e-08 3.2766418e-08 6.9336949e-08 -128.6069 0 1262800 -128.6069 -128.6069 1.419219e-09 3.0310554e-09 -1.4060278e-09 2.6326293e-09 -128.6069 0 1262829 -128.6069 -128.6069 1.7193017e-09 2.3537185e-09 1.7179318e-09 1.0862549e-09 -128.6069 0 Loop time of 1.20711 on 1 procs for 887 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.601026641 -128.606899691 -128.606899691 Force two-norm initial, final = 1.13614 8.7971e-12 Force max component initial, final = 1.10953 6.60163e-12 Final line search alpha, max atom move = 1 6.60163e-12 Iterations, force evaluations = 887 1774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92995 | 0.92995 | 0.92995 | 0.0 | 77.04 Neigh | 0.11823 | 0.11823 | 0.11823 | 0.0 | 9.79 Comm | 0.046765 | 0.046765 | 0.046765 | 0.0 | 3.87 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.02 Modify | 0.00083375 | 0.00083375 | 0.00083375 | 0.0 | 0.07 Other | | 0.1111 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48303 ave 48303 max 48303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48303 Ave neighs/atom = 416.405 Neighbor list builds = 140 Dangerous builds = 88 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1262829 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1262829 -128.55091 -128.55091 104.79187 -28.636079 11.91192 331.09977 -128.55091 0 1262900 -128.55492 -128.55492 3.1465497 2.4205772 -0.9892228 8.0082947 -128.55492 0 1263000 -128.55505 -128.55505 1.6606029 9.3077848 -2.1082394 -2.2177367 -128.55505 0 1263100 -128.55507 -128.55507 0.2606259 0.00028095963 0.73787878 0.043717964 -128.55507 0 1263200 -128.55507 -128.55507 0.14295927 0.39496512 0.2219908 -0.18807813 -128.55507 0 1263300 -128.55507 -128.55507 -0.0022386125 0.010071205 -0.00059863403 -0.016188409 -128.55507 0 1263400 -128.55507 -128.55507 -0.00012875582 -0.0004556521 -0.00030599913 0.00037538377 -128.55507 0 1263500 -128.55507 -128.55507 -3.8110979e-05 -0.00011944506 -5.0102488e-05 5.5214612e-05 -128.55507 0 1263600 -128.55507 -128.55507 -1.7118581e-08 -5.2592154e-08 -4.8246758e-08 4.9483168e-08 -128.55507 0 1263616 -128.55507 -128.55507 -1.3649457e-08 -6.8812342e-08 8.9463143e-09 1.8917658e-08 -128.55507 0 Loop time of 1.12628 on 1 procs for 787 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.550908126 -128.55506979 -128.55506979 Force two-norm initial, final = 0.951541 2.10446e-10 Force max component initial, final = 0.928601 1.93069e-10 Final line search alpha, max atom move = 1 1.93069e-10 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85736 | 0.85736 | 0.85736 | 0.0 | 76.12 Neigh | 0.12088 | 0.12088 | 0.12088 | 0.0 | 10.73 Comm | 0.043182 | 0.043182 | 0.043182 | 0.0 | 3.83 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.01 Modify | 0.00075173 | 0.00075173 | 0.00075173 | 0.0 | 0.07 Other | | 0.1039 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48279 ave 48279 max 48279 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48279 Ave neighs/atom = 416.198 Neighbor list builds = 140 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1263616 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1263616 -128.51084 -128.51084 84.914263 -23.491497 10.668593 267.56569 -128.51084 0 1263700 -128.51354 -128.51354 -1.8947677 -1.8664015 -2.0107251 -1.8071765 -128.51354 0 1263800 -128.51357 -128.51357 0.302227 0.41160413 0.20747694 0.28759993 -128.51357 0 1263900 -128.51357 -128.51357 0.097983505 0.078396477 0.079671703 0.13588233 -128.51357 0 1264000 -128.51357 -128.51357 0.2766004 -0.0034259432 0.094158455 0.73906868 -128.51357 0 1264100 -128.51357 -128.51357 0.011744746 0.012642855 0.0010765006 0.021514882 -128.51357 0 1264200 -128.51357 -128.51357 4.4454165e-05 -9.2319839e-05 -5.5551516e-05 0.00028123385 -128.51357 0 1264236 -128.51357 -128.51357 4.4070234e-05 -3.1237359e-05 8.9855737e-05 7.3592323e-05 -128.51357 0 Loop time of 0.83536 on 1 procs for 620 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.510841371 -128.513571327 -128.513571327 Force two-norm initial, final = 0.769023 3.62679e-07 Force max component initial, final = 0.750685 2.52168e-07 Final line search alpha, max atom move = 1 2.52168e-07 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64438 | 0.64438 | 0.64438 | 0.0 | 77.14 Neigh | 0.081972 | 0.081972 | 0.081972 | 0.0 | 9.81 Comm | 0.031968 | 0.031968 | 0.031968 | 0.0 | 3.83 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.01 Modify | 0.00056648 | 0.00056648 | 0.00056648 | 0.0 | 0.07 Other | | 0.07636 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48231 ave 48231 max 48231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48231 Ave neighs/atom = 415.784 Neighbor list builds = 96 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1264236 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1264236 -128.48053 -128.48053 63.338114 -19.584835 7.3726757 202.2265 -128.48053 0 1264300 -128.48206 -128.48206 -1.6783544 -4.3155187 -0.56313279 -0.15641184 -128.48206 0 1264400 -128.48211 -128.48211 -1.0268005 -0.35618275 -1.0827259 -1.6414929 -128.48211 0 1264500 -128.48211 -128.48211 0.27751777 0.34601525 0.17351066 0.3130274 -128.48211 0 1264600 -128.48211 -128.48211 0.049420783 0.12073855 0.033943525 -0.0064197309 -128.48211 0 1264669 -128.48211 -128.48211 0.015670878 0.023856741 0.0075232193 0.015632672 -128.48211 0 Loop time of 0.597275 on 1 procs for 433 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.480531178 -128.482114738 -128.482114738 Force two-norm initial, final = 0.581671 0.000109089 Force max component initial, final = 0.56754 6.69698e-05 Final line search alpha, max atom move = 1 6.69698e-05 Iterations, force evaluations = 433 866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44651 | 0.44651 | 0.44651 | 0.0 | 74.76 Neigh | 0.074283 | 0.074283 | 0.074283 | 0.0 | 12.44 Comm | 0.023608 | 0.023608 | 0.023608 | 0.0 | 3.95 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.01 Modify | 0.00039291 | 0.00039291 | 0.00039291 | 0.0 | 0.07 Other | | 0.05241 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48231 ave 48231 max 48231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48231 Ave neighs/atom = 415.784 Neighbor list builds = 86 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1264669 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1264669 -128.45966 -128.45966 43.64257 -15.165684 6.3928535 139.70054 -128.45966 0 1264700 -128.46034 -128.46034 4.722213 4.4589874 5.4626401 4.2450114 -128.46034 0 1264800 -128.46042 -128.46042 0.075948908 0.91029173 -0.70368035 0.021235342 -128.46042 0 1264900 -128.46042 -128.46042 -0.056687783 -0.1748492 -0.31284842 0.31763427 -128.46042 0 1265000 -128.46042 -128.46042 -0.26733517 -0.34973337 -0.50207563 0.049803493 -128.46042 0 1265100 -128.46042 -128.46042 -0.029491153 0.026594216 -0.16747128 0.052403603 -128.46042 0 1265200 -128.46042 -128.46042 -0.00052858856 0.0019727419 -0.0054684204 0.0019099129 -128.46042 0 1265300 -128.46042 -128.46042 -0.00043723432 -0.0003250991 -0.00065565 -0.00033095387 -128.46042 0 1265400 -128.46042 -128.46042 -3.5465064e-07 -3.8025703e-07 -3.6458497e-07 -3.1910993e-07 -128.46042 0 1265500 -128.46042 -128.46042 8.5045128e-09 9.1306367e-10 3.0801552e-09 2.152032e-08 -128.46042 0 1265552 -128.46042 -128.46042 9.5870523e-10 8.2755632e-10 6.7963861e-10 1.3689207e-09 -128.46042 0 Loop time of 1.1357 on 1 procs for 883 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.459656803 -128.460419067 -128.460419067 Force two-norm initial, final = 0.402368 7.74276e-12 Force max component initial, final = 0.392154 3.84271e-12 Final line search alpha, max atom move = 1 3.84271e-12 Iterations, force evaluations = 883 1766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93235 | 0.93235 | 0.93235 | 0.0 | 82.10 Neigh | 0.048588 | 0.048588 | 0.048588 | 0.0 | 4.28 Comm | 0.042295 | 0.042295 | 0.042295 | 0.0 | 3.72 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.02 Modify | 0.0008471 | 0.0008471 | 0.0008471 | 0.0 | 0.07 Other | | 0.1114 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48143 ave 48143 max 48143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48143 Ave neighs/atom = 415.026 Neighbor list builds = 58 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1265552 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1265552 -128.44798 -128.44798 26.162311 -5.122419 3.6572032 79.952148 -128.44798 0 1265600 -128.4482 -128.4482 -1.6039608 0.04147444 1.293594 -6.1469509 -128.4482 0 1265700 -128.44822 -128.44822 -0.20722606 -0.39726472 0.093195275 -0.31760872 -128.44822 0 1265800 -128.44822 -128.44822 0.016323759 -0.071833961 -0.024149885 0.14495512 -128.44822 0 1265900 -128.44822 -128.44822 -0.088425305 0.01873761 -0.10711213 -0.1769014 -128.44822 0 1266000 -128.44822 -128.44822 0.0017823207 -0.0043992311 0.016666232 -0.0069200389 -128.44822 0 1266100 -128.44822 -128.44822 -5.5369085e-05 -3.4468518e-05 -4.4429708e-05 -8.7209028e-05 -128.44822 0 1266200 -128.44822 -128.44822 -2.1186905e-06 -1.8256831e-05 -1.7566248e-05 2.9467007e-05 -128.44822 0 1266274 -128.44822 -128.44822 1.6861189e-06 1.5525483e-06 1.7609079e-06 1.7449005e-06 -128.44822 0 Loop time of 0.919964 on 1 procs for 722 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.447975686 -128.448222286 -128.448222286 Force two-norm initial, final = 0.229272 8.43067e-09 Force max component initial, final = 0.224471 4.9443e-09 Final line search alpha, max atom move = 1 4.9443e-09 Iterations, force evaluations = 722 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74009 | 0.74009 | 0.74009 | 0.0 | 80.45 Neigh | 0.057855 | 0.057855 | 0.057855 | 0.0 | 6.29 Comm | 0.034636 | 0.034636 | 0.034636 | 0.0 | 3.76 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.01 Modify | 0.00063443 | 0.00063443 | 0.00063443 | 0.0 | 0.07 Other | | 0.08662 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48183 ave 48183 max 48183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48183 Ave neighs/atom = 415.371 Neighbor list builds = 68 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1266274 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1266274 -128.44541 -128.44541 4.8376765 -2.2019655 0.38187998 16.333115 -128.44541 0 1266300 -128.44543 -128.44543 0.1125544 0.093158072 0.31006037 -0.065555247 -128.44543 0 1266400 -128.44543 -128.44543 0.093111528 0.12164076 0.01000031 0.14769352 -128.44543 0 1266500 -128.44543 -128.44543 0.0083995562 -0.0026311737 0.027422308 0.00040753447 -128.44543 0 1266600 -128.44543 -128.44543 0.0043131242 0.0079615811 0.00056503196 0.0044127596 -128.44543 0 1266700 -128.44543 -128.44543 0.00066402583 0.001868575 0.0014362696 -0.0013127672 -128.44543 0 1266721 -128.44543 -128.44543 -7.458328e-06 -1.8899178e-05 -9.6907599e-05 9.3431793e-05 -128.44543 0 Loop time of 0.540814 on 1 procs for 447 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.445414266 -128.445426596 -128.445426596 Force two-norm initial, final = 0.0473274 4.24836e-07 Force max component initial, final = 0.0458607 2.72105e-07 Final line search alpha, max atom move = 1 2.72105e-07 Iterations, force evaluations = 447 894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45475 | 0.45475 | 0.45475 | 0.0 | 84.09 Neigh | 0.013268 | 0.013268 | 0.013268 | 0.0 | 2.45 Comm | 0.019543 | 0.019543 | 0.019543 | 0.0 | 3.61 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.02 Modify | 0.00044513 | 0.00044513 | 0.00044513 | 0.0 | 0.08 Other | | 0.05271 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48183 ave 48183 max 48183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48183 Ave neighs/atom = 415.371 Neighbor list builds = 16 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1266721 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1266721 -128.45189 -128.45189 -12.199893 4.6325997 -1.4916045 -39.740674 -128.45189 0 1266800 -128.45195 -128.45195 -0.21247114 -1.6195593 1.4766472 -0.49450129 -128.45195 0 1266900 -128.45195 -128.45195 -0.081242147 -0.24034279 -0.18203459 0.17865094 -128.45195 0 1267000 -128.45195 -128.45195 0.26396683 0.31106332 0.30367929 0.17715788 -128.45195 0 1267100 -128.45195 -128.45195 -0.027495335 -0.088514363 -0.42228412 0.42831248 -128.45195 0 1267200 -128.45195 -128.45195 0.0028461395 -0.00093568246 0.0037174893 0.0057566116 -128.45195 0 1267300 -128.45195 -128.45195 0.0042519247 0.0024676639 0.0063974687 0.0038906413 -128.45195 0 1267400 -128.45195 -128.45195 7.8318424e-06 4.4532615e-07 -1.362648e-05 3.6676681e-05 -128.45195 0 1267500 -128.45195 -128.45195 -4.0389867e-09 4.8800971e-08 -2.6237039e-08 -3.4680892e-08 -128.45195 0 1267600 -128.45195 -128.45195 3.0703229e-09 7.6970723e-09 1.3132756e-10 1.3825689e-09 -128.45195 0 1267613 -128.45195 -128.45195 -1.9255801e-09 -2.277607e-09 -8.034357e-10 -2.6956975e-09 -128.45195 0 Loop time of 1.10005 on 1 procs for 892 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.451886232 -128.451951996 -128.451951996 Force two-norm initial, final = 0.114568 1.53972e-11 Force max component initial, final = 0.111587 7.56922e-12 Final line search alpha, max atom move = 1 7.56922e-12 Iterations, force evaluations = 892 1784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91477 | 0.91477 | 0.91477 | 0.0 | 83.16 Neigh | 0.037666 | 0.037666 | 0.037666 | 0.0 | 3.42 Comm | 0.040245 | 0.040245 | 0.040245 | 0.0 | 3.66 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.02 Modify | 0.00079703 | 0.00079703 | 0.00079703 | 0.0 | 0.07 Other | | 0.1064 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48199 ave 48199 max 48199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48199 Ave neighs/atom = 415.509 Neighbor list builds = 44 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1267613 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1267613 -128.46746 -128.46746 -28.832708 11.932872 -2.2970681 -96.133927 -128.46746 0 1267700 -128.46784 -128.46784 1.0214159 -2.6771594 4.9851522 0.75625494 -128.46784 0 1267800 -128.46785 -128.46785 0.040368953 0.022624222 -0.3647087 0.46319133 -128.46785 0 1267900 -128.46785 -128.46785 0.010824983 0.0049425306 0.024527736 0.0030046833 -128.46785 0 1268000 -128.46785 -128.46785 0.013872355 0.050018509 0.037250065 -0.04565151 -128.46785 0 1268100 -128.46785 -128.46785 0.00038244593 -0.0033396225 0.0019724058 0.0025145545 -128.46785 0 1268200 -128.46785 -128.46785 6.0159371e-06 1.1940666e-05 3.3511361e-06 2.7560094e-06 -128.46785 0 1268300 -128.46785 -128.46785 1.1881868e-06 3.6495914e-07 -4.9565605e-07 3.6952573e-06 -128.46785 0 1268400 -128.46785 -128.46785 -2.0214886e-08 -1.4021634e-08 -2.1989344e-08 -2.463368e-08 -128.46785 0 1268500 -128.46785 -128.46785 7.6293705e-10 -4.4887468e-09 4.0187565e-09 2.7588014e-09 -128.46785 0 1268503 -128.46785 -128.46785 -2.017437e-10 3.2678856e-10 4.5494708e-10 -1.3869667e-09 -128.46785 0 Loop time of 1.14826 on 1 procs for 890 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.467462462 -128.467852817 -128.467852817 Force two-norm initial, final = 0.277231 4.96136e-12 Force max component initial, final = 0.269921 3.89427e-12 Final line search alpha, max atom move = 1 3.89427e-12 Iterations, force evaluations = 890 1780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93756 | 0.93756 | 0.93756 | 0.0 | 81.65 Neigh | 0.056473 | 0.056473 | 0.056473 | 0.0 | 4.92 Comm | 0.042509 | 0.042509 | 0.042509 | 0.0 | 3.70 Output | 0.00017858 | 0.00017858 | 0.00017858 | 0.0 | 0.02 Modify | 0.00080633 | 0.00080633 | 0.00080633 | 0.0 | 0.07 Other | | 0.1107 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48199 ave 48199 max 48199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48199 Ave neighs/atom = 415.509 Neighbor list builds = 64 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1268503 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1268503 -128.49233 -128.49233 -47.793689 14.248579 -5.5634272 -152.06622 -128.49233 0 1268600 -128.49332 -128.49332 0.72248908 1.2323727 1.1786273 -0.24353277 -128.49332 0 1268700 -128.49332 -128.49332 -0.4949503 -0.17268073 -0.79147267 -0.52069751 -128.49332 0 1268800 -128.49332 -128.49332 0.12573311 -0.32309753 0.036382121 0.66391474 -128.49332 0 1268900 -128.49333 -128.49333 -0.0010139745 0.071465731 -0.024295395 -0.050212259 -128.49333 0 1269000 -128.49333 -128.49333 0.0083031972 -0.0045873717 0.011840011 0.017656953 -128.49333 0 1269048 -128.49333 -128.49333 0.00036680263 0.0012478227 0.0027569463 -0.0029043612 -128.49333 0 Loop time of 0.738121 on 1 procs for 545 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.492333087 -128.493325138 -128.493325138 Force two-norm initial, final = 0.437249 1.18792e-05 Force max component initial, final = 0.426915 8.15378e-06 Final line search alpha, max atom move = 1 8.15378e-06 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56882 | 0.56882 | 0.56882 | 0.0 | 77.06 Neigh | 0.073742 | 0.073742 | 0.073742 | 0.0 | 9.99 Comm | 0.028093 | 0.028093 | 0.028093 | 0.0 | 3.81 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.01 Modify | 0.00046778 | 0.00046778 | 0.00046778 | 0.0 | 0.06 Other | | 0.06691 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48263 ave 48263 max 48263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48263 Ave neighs/atom = 416.06 Neighbor list builds = 87 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1269048 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1269048 -128.52676 -128.52676 -65.414704 17.434228 -7.6058609 -206.07248 -128.52676 0 1269100 -128.52853 -128.52853 -6.105194 15.064057 -20.929953 -12.449686 -128.52853 0 1269200 -128.52862 -128.52862 0.069914124 0.0071306469 0.47462058 -0.27200885 -128.52862 0 1269300 -128.52862 -128.52862 -0.10613561 -0.18615212 0.016486423 -0.14874113 -128.52862 0 1269400 -128.52862 -128.52862 -0.14129194 -0.21090471 0.22919761 -0.44216873 -128.52862 0 1269500 -128.52862 -128.52862 0.043774375 -0.0087453484 0.23229665 -0.092228181 -128.52862 0 1269600 -128.52862 -128.52862 0.029896457 0.064134511 0.083101308 -0.057546447 -128.52862 0 1269700 -128.52862 -128.52862 0.056397871 0.02835845 0.08838728 0.052447884 -128.52862 0 1269800 -128.52862 -128.52862 -0.0066190434 -0.023574491 0.021563919 -0.017846559 -128.52862 0 1269900 -128.52862 -128.52862 -0.0032281376 -0.001513866 -0.0050102553 -0.0031602914 -128.52862 0 1270000 -128.52862 -128.52862 -8.2322825e-05 -0.00018101302 -8.7457804e-05 2.1502352e-05 -128.52862 0 1270100 -128.52862 -128.52862 -0.00013038911 -0.00051738921 9.6241208e-05 2.9980681e-05 -128.52862 0 1270200 -128.52862 -128.52862 -2.0044792e-10 3.4348374e-09 -2.4043799e-09 -1.6318012e-09 -128.52862 0 1270300 -128.52862 -128.52862 -6.2564991e-09 -5.0219808e-09 -9.1071856e-09 -4.6403309e-09 -128.52862 0 1270316 -128.52862 -128.52862 -2.1471825e-09 -1.7317196e-08 1.587024e-09 9.2886242e-09 -128.52862 0 Loop time of 1.64133 on 1 procs for 1268 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.526762735 -128.528623028 -128.528623028 Force two-norm initial, final = 0.592082 5.55169e-11 Force max component initial, final = 0.578424 4.85939e-11 Final line search alpha, max atom move = 1 4.85939e-11 Iterations, force evaluations = 1268 2536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3451 | 1.3451 | 1.3451 | 0.0 | 81.95 Neigh | 0.074858 | 0.074858 | 0.074858 | 0.0 | 4.56 Comm | 0.06072 | 0.06072 | 0.06072 | 0.0 | 3.70 Output | 0.00027108 | 0.00027108 | 0.00027108 | 0.0 | 0.02 Modify | 0.0011668 | 0.0011668 | 0.0011668 | 0.0 | 0.07 Other | | 0.1592 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48287 ave 48287 max 48287 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48287 Ave neighs/atom = 416.267 Neighbor list builds = 88 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1270316 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1270316 -128.57107 -128.57107 -82.424254 21.220993 -10.165723 -258.32803 -128.57107 0 1270400 -128.57396 -128.57396 -1.7855494 -2.4587744 -0.24782465 -2.6500493 -128.57396 0 1270500 -128.57406 -128.57406 -0.83154958 -1.6180905 -1.3627486 0.48619034 -128.57406 0 1270600 -128.57406 -128.57406 0.32074902 0.10061685 0.5146993 0.3469309 -128.57406 0 1270700 -128.57406 -128.57406 0.22251487 -0.3423048 0.5301364 0.479713 -128.57406 0 1270800 -128.57406 -128.57406 -0.00019093055 0.0030824818 -0.0064050211 0.0027497477 -128.57406 0 1270900 -128.57406 -128.57406 0.00079235506 -0.00094857935 0.001731171 0.0015944735 -128.57406 0 1271000 -128.57406 -128.57406 0.00012898124 0.00025131479 4.8083616e-05 8.7545314e-05 -128.57406 0 1271069 -128.57406 -128.57406 -1.1539893e-05 -1.1120097e-05 -1.1670591e-05 -1.1828991e-05 -128.57406 0 Loop time of 1.03952 on 1 procs for 753 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.571069328 -128.574056696 -128.574056696 Force two-norm initial, final = 0.742133 5.70524e-08 Force max component initial, final = 0.724912 3.31942e-08 Final line search alpha, max atom move = 1 3.31942e-08 Iterations, force evaluations = 753 1506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79629 | 0.79629 | 0.79629 | 0.0 | 76.60 Neigh | 0.10767 | 0.10767 | 0.10767 | 0.0 | 10.36 Comm | 0.040149 | 0.040149 | 0.040149 | 0.0 | 3.86 Output | 0.00014234 | 0.00014234 | 0.00014234 | 0.0 | 0.01 Modify | 0.00068808 | 0.00068808 | 0.00068808 | 0.0 | 0.07 Other | | 0.09457 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48351 ave 48351 max 48351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48351 Ave neighs/atom = 416.819 Neighbor list builds = 118 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1271069 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1271069 -128.62548 -128.62548 -98.599072 23.09504 -10.922212 -307.97004 -128.62548 0 1271100 -128.62944 -128.62944 2.4152818 1.5688605 3.1400943 2.5368907 -128.62944 0 1271200 -128.62981 -128.62981 2.6697666 4.0687342 2.4067182 1.5338474 -128.62981 0 1271300 -128.62983 -128.62983 -0.17112114 -0.38118035 -0.58769343 0.45551037 -128.62983 0 1271400 -128.62983 -128.62983 0.0005294302 0.016736867 -0.028951798 0.013803222 -128.62983 0 1271500 -128.62983 -128.62983 1.3346793e-06 6.1219906e-06 -1.6639302e-06 -4.540225e-07 -128.62983 0 1271583 -128.62983 -128.62983 -7.7129283e-09 8.3835814e-07 -1.0074649e-06 1.4596803e-07 -128.62983 0 Loop time of 0.725315 on 1 procs for 514 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.625483223 -128.62982987 -128.62982987 Force two-norm initial, final = 0.884138 3.71228e-09 Force max component initial, final = 0.863934 2.82521e-09 Final line search alpha, max atom move = 1 2.82521e-09 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52551 | 0.52551 | 0.52551 | 0.0 | 72.45 Neigh | 0.10955 | 0.10955 | 0.10955 | 0.0 | 15.10 Comm | 0.0288 | 0.0288 | 0.0288 | 0.0 | 3.97 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.01 Modify | 0.00046968 | 0.00046968 | 0.00046968 | 0.0 | 0.06 Other | | 0.06088 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48383 ave 48383 max 48383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48383 Ave neighs/atom = 417.095 Neighbor list builds = 128 Dangerous builds = 88 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1271583 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1271583 -128.69009 -128.69009 -115.01855 22.650095 -13.67453 -354.03123 -128.69009 0 1271600 -128.69507 -128.69507 -9.556396 -11.725551 -14.493351 -2.4502862 -128.69507 0 1271700 -128.69588 -128.69588 -2.0038905 0.70138212 -2.7298545 -3.9831992 -128.69588 0 1271800 -128.69596 -128.69596 -0.15908439 -0.14141379 -0.16729593 -0.16854345 -128.69596 0 1271900 -128.69596 -128.69596 -0.34553588 -0.47254397 -0.39646933 -0.16759433 -128.69596 0 1272000 -128.69596 -128.69596 0.10439 0.13341588 0.0389274 0.14082673 -128.69596 0 1272100 -128.69596 -128.69596 0.0025518495 0.013675948 -0.05163225 0.045611851 -128.69596 0 1272200 -128.69596 -128.69596 -0.00080219081 -0.013988451 0.0063347312 0.0052471477 -128.69596 0 1272223 -128.69596 -128.69596 0.0018623404 0.0025968316 -0.0012992469 0.0042894365 -128.69596 0 Loop time of 0.974276 on 1 procs for 640 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.69009446 -128.695964237 -128.695964237 Force two-norm initial, final = 1.01569 1.58461e-05 Force max component initial, final = 0.992759 1.20284e-05 Final line search alpha, max atom move = 1 1.20284e-05 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71629 | 0.71629 | 0.71629 | 0.0 | 73.52 Neigh | 0.13021 | 0.13021 | 0.13021 | 0.0 | 13.37 Comm | 0.038255 | 0.038255 | 0.038255 | 0.0 | 3.93 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.02 Modify | 0.00066328 | 0.00066328 | 0.00066328 | 0.0 | 0.07 Other | | 0.0887 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48397 ave 48397 max 48397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48397 Ave neighs/atom = 417.216 Neighbor list builds = 151 Dangerous builds = 100 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1272223 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1272223 -128.76432 -128.76432 -129.54213 20.505164 -13.147464 -395.9841 -128.76432 0 1272300 -128.77151 -128.77151 13.698674 7.9203815 26.088528 7.0871122 -128.77151 0 1272400 -128.7717 -128.7717 0.11641564 0.37622287 2.2689361 -2.2959121 -128.7717 0 1272500 -128.7717 -128.7717 -1.9426356 -1.6861811 -2.6832552 -1.4584706 -128.7717 0 1272600 -128.7717 -128.7717 -0.006336355 -0.036113743 0.049091305 -0.031986627 -128.7717 0 1272700 -128.7717 -128.7717 -0.025196372 -0.061148376 -0.015141605 0.00070086611 -128.7717 0 1272800 -128.7717 -128.7717 -0.0131803 0.0065457399 -0.018647872 -0.027438769 -128.7717 0 1272900 -128.7717 -128.7717 0.052245378 0.072078824 0.036884125 0.047773184 -128.7717 0 1273000 -128.7717 -128.7717 -0.0015247377 -0.00063121432 0.0022129494 -0.0061559482 -128.7717 0 1273100 -128.7717 -128.7717 -0.0057485435 -0.0054961544 -0.0079777533 -0.0037717229 -128.7717 0 1273200 -128.7717 -128.7717 -8.4486499e-05 -0.0022874526 -8.0263138e-05 0.0021142562 -128.7717 0 1273300 -128.7717 -128.7717 5.7852884e-06 0.00022910782 -0.00010560169 -0.00010615026 -128.7717 0 1273400 -128.7717 -128.7717 5.3114142e-10 5.1566451e-09 -2.2862716e-09 -1.2769492e-09 -128.7717 0 1273500 -128.7717 -128.7717 -1.1793515e-09 -1.3911239e-09 -1.4411449e-09 -7.0578561e-10 -128.7717 0 1273533 -128.7717 -128.7717 1.4956546e-11 -1.3234392e-10 -4.1899674e-10 5.962103e-10 -128.7717 0 Loop time of 1.69137 on 1 procs for 1310 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.764315923 -128.771703801 -128.771703801 Force two-norm initial, final = 1.13467 3.06232e-12 Force max component initial, final = 1.1099 1.67116e-12 Final line search alpha, max atom move = 1 1.67116e-12 Iterations, force evaluations = 1310 2620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3481 | 1.3481 | 1.3481 | 0.0 | 79.71 Neigh | 0.12188 | 0.12188 | 0.12188 | 0.0 | 7.21 Comm | 0.063453 | 0.063453 | 0.063453 | 0.0 | 3.75 Output | 0.00026274 | 0.00026274 | 0.00026274 | 0.0 | 0.02 Modify | 0.0011566 | 0.0011566 | 0.0011566 | 0.0 | 0.07 Other | | 0.1565 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48397 ave 48397 max 48397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48397 Ave neighs/atom = 417.216 Neighbor list builds = 138 Dangerous builds = 92 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1273533 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1273533 -128.84632 -128.84632 -138.06266 15.023293 -11.784709 -417.42657 -128.84632 0 1273600 -128.85458 -128.85458 -11.32664 -16.92039 -14.832128 -2.2274016 -128.85458 0 1273700 -128.85483 -128.85483 0.446862 -0.56242016 -0.32708043 2.2300866 -128.85483 0 1273800 -128.85483 -128.85483 0.0098925797 -0.4064192 -0.040216778 0.47631372 -128.85483 0 1273900 -128.85483 -128.85483 -0.13151623 0.18022813 -0.19712815 -0.37764866 -128.85483 0 1274000 -128.85483 -128.85483 -0.22153115 -0.53595118 -0.2257141 0.097071824 -128.85483 0 1274100 -128.85483 -128.85483 -0.019700372 -0.018375304 -0.055406096 0.014680286 -128.85483 0 1274200 -128.85483 -128.85483 -0.17576598 -0.047378755 -0.10396131 -0.37595786 -128.85483 0 1274300 -128.85483 -128.85483 -0.00042520816 -0.00012658711 0.00058794178 -0.0017369791 -128.85483 0 1274400 -128.85483 -128.85483 -3.1277264e-06 1.3933417e-05 -2.8926854e-06 -2.0423911e-05 -128.85483 0 1274500 -128.85483 -128.85483 -1.0694573e-06 -1.658806e-06 -9.1047431e-07 -6.3909153e-07 -128.85483 0 1274594 -128.85483 -128.85483 -8.5887859e-07 -8.8030945e-07 -9.5025638e-07 -7.4606993e-07 -128.85483 0 Loop time of 1.43556 on 1 procs for 1061 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.846316159 -128.854832914 -128.854832914 Force two-norm initial, final = 1.19566 4.19944e-09 Force max component initial, final = 1.16942 2.66094e-09 Final line search alpha, max atom move = 1 2.66094e-09 Iterations, force evaluations = 1061 2122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.124 | 1.124 | 1.124 | 0.0 | 78.30 Neigh | 0.12406 | 0.12406 | 0.12406 | 0.0 | 8.64 Comm | 0.054148 | 0.054148 | 0.054148 | 0.0 | 3.77 Output | 0.00019932 | 0.00019932 | 0.00019932 | 0.0 | 0.01 Modify | 0.0009625 | 0.0009625 | 0.0009625 | 0.0 | 0.07 Other | | 0.1322 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48437 ave 48437 max 48437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48437 Ave neighs/atom = 417.56 Neighbor list builds = 146 Dangerous builds = 104 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1274594 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1274594 -128.93212 -128.93212 -141.32412 6.2009325 -8.6332441 -421.54004 -128.93212 0 1274600 -128.93803 -128.93803 3.8858679 2.4454135 1.6207771 7.5914131 -128.93803 0 1274700 -128.94091 -128.94091 -2.7459236 -3.378055 -14.042299 9.1825829 -128.94091 0 1274800 -128.94097 -128.94097 2.3614366 2.9852369 2.2492763 1.8497964 -128.94097 0 1274900 -128.94098 -128.94098 -0.18292354 -0.13762474 -0.47211711 0.060971222 -128.94098 0 1275000 -128.94098 -128.94098 0.00043587901 -0.0002097088 -0.00047439225 0.0019917381 -128.94098 0 1275100 -128.94098 -128.94098 5.8832036e-07 -6.8805299e-05 4.5473105e-06 6.602295e-05 -128.94098 0 1275179 -128.94098 -128.94098 -2.6646182e-06 -1.7433501e-05 3.349247e-05 -2.4052823e-05 -128.94098 0 Loop time of 0.839748 on 1 procs for 585 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.93212132 -128.940975802 -128.940975802 Force two-norm initial, final = 1.20671 1.33089e-07 Force max component initial, final = 1.18034 9.37384e-08 Final line search alpha, max atom move = 1 9.37384e-08 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61835 | 0.61835 | 0.61835 | 0.0 | 73.64 Neigh | 0.11495 | 0.11495 | 0.11495 | 0.0 | 13.69 Comm | 0.033018 | 0.033018 | 0.033018 | 0.0 | 3.93 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.01 Modify | 0.00058818 | 0.00058818 | 0.00058818 | 0.0 | 0.07 Other | | 0.07272 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48437 ave 48437 max 48437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48437 Ave neighs/atom = 417.56 Neighbor list builds = 132 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1275179 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1275179 -129.01497 -129.01497 -133.03203 -4.9668432 -1.5329981 -392.59625 -129.01497 0 1275200 -129.02165 -129.02165 -75.632682 -89.619256 -172.26933 34.990537 -129.02165 0 1275300 -129.02262 -129.02262 -0.14470845 0.10990647 0.66918914 -1.213221 -129.02262 0 1275400 -129.02273 -129.02273 -0.0043586158 -0.11274555 0.085745139 0.013924568 -129.02273 0 1275500 -129.02274 -129.02274 -0.2089916 -0.13710257 -0.59476514 0.10489292 -129.02274 0 1275600 -129.02274 -129.02274 -0.0068823522 -0.0069373864 -0.0029267713 -0.010782899 -129.02274 0 1275700 -129.02274 -129.02274 0.00015363807 0.0027294019 -0.00073890749 -0.0015295803 -129.02274 0 1275800 -129.02274 -129.02274 1.4374496e-05 2.33761e-05 1.6361051e-05 3.3863356e-06 -129.02274 0 1275900 -129.02274 -129.02274 8.9331124e-07 1.375882e-05 1.4431873e-05 -2.551076e-05 -129.02274 0 1275997 -129.02274 -129.02274 -2.5408081e-09 -1.5271253e-09 -1.9589764e-09 -4.1363226e-09 -129.02274 0 Loop time of 1.13671 on 1 procs for 818 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.014968714 -129.022735276 -129.022735276 Force two-norm initial, final = 1.12379 1.55817e-11 Force max component initial, final = 1.09873 1.1577e-11 Final line search alpha, max atom move = 1 1.1577e-11 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86878 | 0.86878 | 0.86878 | 0.0 | 76.43 Neigh | 0.12099 | 0.12099 | 0.12099 | 0.0 | 10.64 Comm | 0.043366 | 0.043366 | 0.043366 | 0.0 | 3.82 Output | 0.00017333 | 0.00017333 | 0.00017333 | 0.0 | 0.02 Modify | 0.0007906 | 0.0007906 | 0.0007906 | 0.0 | 0.07 Other | | 0.1026 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48507 ave 48507 max 48507 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48507 Ave neighs/atom = 418.164 Neighbor list builds = 142 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1275997 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1275997 -129.08441 -129.08441 -110.16183 -21.176834 10.262092 -319.57076 -129.08441 0 1276000 -129.08478 -129.08478 41.512697 -31.597066 -76.327759 232.46292 -129.08478 0 1276100 -129.08947 -129.08947 15.71682 15.862864 16.321324 14.966271 -129.08947 0 1276200 -129.08953 -129.08953 -0.11044186 -0.051954489 -0.15193016 -0.12744093 -129.08953 0 1276300 -129.08953 -129.08953 0.0090475355 -0.12778208 0.042507201 0.11241749 -129.08953 0 1276400 -129.08953 -129.08953 0.0094700882 -0.0035000184 0.033695758 -0.0017854751 -129.08953 0 1276462 -129.08953 -129.08953 -0.0013835645 -0.00089988868 -0.0020383653 -0.0012124394 -129.08953 0 Loop time of 0.684037 on 1 procs for 465 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.084410074 -129.089530197 -129.089530197 Force two-norm initial, final = 0.91709 9.66849e-06 Force max component initial, final = 0.893949 5.69994e-06 Final line search alpha, max atom move = 1 5.69994e-06 Iterations, force evaluations = 465 930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49423 | 0.49423 | 0.49423 | 0.0 | 72.25 Neigh | 0.10338 | 0.10338 | 0.10338 | 0.0 | 15.11 Comm | 0.027091 | 0.027091 | 0.027091 | 0.0 | 3.96 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.02 Modify | 0.00045824 | 0.00045824 | 0.00045824 | 0.0 | 0.07 Other | | 0.05878 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48513 ave 48513 max 48513 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48513 Ave neighs/atom = 418.216 Neighbor list builds = 111 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1276462 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1276462 -129.12803 -129.12803 -68.187028 -37.190065 25.952675 -193.32369 -129.12803 0 1276500 -129.12973 -129.12973 -2.1256773 9.8651769 -8.6607698 -7.5814391 -129.12973 0 1276600 -129.12987 -129.12987 -0.14548961 -1.2662737 -0.075591677 0.90539653 -129.12987 0 1276700 -129.12988 -129.12988 0.022075504 0.019791463 0.023323802 0.023111246 -129.12988 0 1276800 -129.12988 -129.12988 -0.036629124 -0.04621006 -0.023813767 -0.039863545 -129.12988 0 1276900 -129.12988 -129.12988 0.0060524729 0.0015348345 -0.011976954 0.028599538 -129.12988 0 1277000 -129.12988 -129.12988 5.808328e-05 6.6955925e-05 4.3938834e-05 6.3355081e-05 -129.12988 0 1277028 -129.12988 -129.12988 1.434555e-05 -7.4128273e-06 2.4794407e-05 2.5655071e-05 -129.12988 0 Loop time of 0.811119 on 1 procs for 566 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.128032015 -129.129882665 -129.129882665 Force two-norm initial, final = 0.567964 1.19673e-07 Force max component initial, final = 0.540597 7.17437e-08 Final line search alpha, max atom move = 1 7.17437e-08 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61414 | 0.61414 | 0.61414 | 0.0 | 75.71 Neigh | 0.091178 | 0.091178 | 0.091178 | 0.0 | 11.24 Comm | 0.031095 | 0.031095 | 0.031095 | 0.0 | 3.83 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.02 Modify | 0.00054479 | 0.00054479 | 0.00054479 | 0.0 | 0.07 Other | | 0.07404 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48529 ave 48529 max 48529 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48529 Ave neighs/atom = 418.353 Neighbor list builds = 106 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1277028 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1277028 -129.13673 -129.13673 -14.356279 -52.601643 43.185482 -33.652676 -129.13673 0 1277100 -129.13679 -129.13679 0.4710201 0.43798002 0.092125993 0.8829543 -129.13679 0 1277200 -129.13679 -129.13679 0.37086919 0.37035284 0.24588904 0.49636569 -129.13679 0 1277300 -129.13679 -129.13679 -0.11033896 -0.51478363 0.047143825 0.13662291 -129.13679 0 1277400 -129.13679 -129.13679 -0.15119802 -0.10647066 -0.26529321 -0.081830183 -129.13679 0 1277500 -129.13679 -129.13679 -0.010587287 -0.0039564162 -0.013672768 -0.014132675 -129.13679 0 1277534 -129.13679 -129.13679 -0.001360145 -0.0010450286 -0.0031925893 0.00015718287 -129.13679 0 Loop time of 0.63241 on 1 procs for 506 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.136726274 -129.136788873 -129.136788873 Force two-norm initial, final = 0.213211 9.5347e-06 Force max component initial, final = 0.147061 8.92444e-06 Final line search alpha, max atom move = 1 8.92444e-06 Iterations, force evaluations = 506 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52421 | 0.52421 | 0.52421 | 0.0 | 82.89 Neigh | 0.023644 | 0.023644 | 0.023644 | 0.0 | 3.74 Comm | 0.022965 | 0.022965 | 0.022965 | 0.0 | 3.63 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.02 Modify | 0.00043344 | 0.00043344 | 0.00043344 | 0.0 | 0.07 Other | | 0.06105 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48489 ave 48489 max 48489 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48489 Ave neighs/atom = 418.009 Neighbor list builds = 26 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1277534 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1277534 -129.11124 -129.11124 42.867725 -61.501122 59.113323 130.99097 -129.11124 0 1277600 -129.11201 -129.11201 1.4056189 3.039226 1.1682068 0.009423878 -129.11201 0 1277700 -129.11204 -129.11204 -3.3015509 -5.0523881 -2.2830469 -2.5692178 -129.11204 0 1277800 -129.11204 -129.11204 -0.045524027 -0.085287522 0.013057871 -0.064342429 -129.11204 0 1277900 -129.11204 -129.11204 0.010060621 -0.0065468386 0.021842183 0.01488652 -129.11204 0 1278000 -129.11204 -129.11204 0.00054204745 -0.004890787 0.0031976959 0.0033192335 -129.11204 0 1278078 -129.11204 -129.11204 -8.9376327e-05 -8.5463951e-05 -0.00011957191 -6.3093116e-05 -129.11204 0 Loop time of 0.740396 on 1 procs for 544 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.111240779 -129.112038255 -129.112038255 Force two-norm initial, final = 0.44447 6.79783e-07 Force max component initial, final = 0.366202 3.3428e-07 Final line search alpha, max atom move = 1 3.3428e-07 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58241 | 0.58241 | 0.58241 | 0.0 | 78.66 Neigh | 0.060215 | 0.060215 | 0.060215 | 0.0 | 8.13 Comm | 0.027907 | 0.027907 | 0.027907 | 0.0 | 3.77 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.01 Modify | 0.00051737 | 0.00051737 | 0.00051737 | 0.0 | 0.07 Other | | 0.06925 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48481 ave 48481 max 48481 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48481 Ave neighs/atom = 417.94 Neighbor list builds = 70 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1278078 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1278078 -129.06182 -129.06182 85.857975 -65.799396 68.25823 255.11509 -129.06182 0 1278100 -129.06435 -129.06435 9.2888315 5.5329279 -2.0320156 24.365582 -129.06435 0 1278200 -129.06465 -129.06465 -4.1110883 -1.5420866 -2.9670506 -7.8241277 -129.06465 0 1278300 -129.06467 -129.06467 -0.034029499 0.71581852 -0.86039528 0.042488262 -129.06467 0 1278400 -129.06467 -129.06467 -0.10752779 -0.25118784 -0.28372088 0.21232536 -129.06467 0 1278500 -129.06467 -129.06467 -0.022577297 -0.0062014699 -0.02771519 -0.033815231 -129.06467 0 1278600 -129.06467 -129.06467 -0.026984581 -0.050002294 -0.0032094932 -0.027741955 -129.06467 0 1278700 -129.06467 -129.06467 -0.041989576 -0.024398923 -0.063449008 -0.038120798 -129.06467 0 1278800 -129.06467 -129.06467 -0.011828179 -0.018065008 0.013528263 -0.030947792 -129.06467 0 1278900 -129.06467 -129.06467 -0.00027463177 -0.0067926031 0.0018620026 0.0041067052 -129.06467 0 1279000 -129.06467 -129.06467 1.5055685e-05 2.1044461e-05 1.7735709e-05 6.3868848e-06 -129.06467 0 1279062 -129.06467 -129.06467 -1.5312855e-05 -8.5180402e-06 -1.4831414e-05 -2.2589109e-05 -129.06467 0 Loop time of 1.33742 on 1 procs for 984 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.061823522 -129.064671873 -129.064671873 Force two-norm initial, final = 0.7772 7.95969e-08 Force max component initial, final = 0.713294 6.31541e-08 Final line search alpha, max atom move = 1 6.31541e-08 Iterations, force evaluations = 984 1968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0285 | 1.0285 | 1.0285 | 0.0 | 76.90 Neigh | 0.13565 | 0.13565 | 0.13565 | 0.0 | 10.14 Comm | 0.051247 | 0.051247 | 0.051247 | 0.0 | 3.83 Output | 0.00021291 | 0.00021291 | 0.00021291 | 0.0 | 0.02 Modify | 0.00087953 | 0.00087953 | 0.00087953 | 0.0 | 0.07 Other | | 0.121 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48441 ave 48441 max 48441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48441 Ave neighs/atom = 417.595 Neighbor list builds = 148 Dangerous builds = 99 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1279062 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1279062 -129.00162 -129.00162 112.22679 -60.459273 69.533629 327.60601 -129.00162 0 1279100 -129.00577 -129.00577 -7.1126891 -31.541375 -11.157003 21.36031 -129.00577 0 1279200 -129.00604 -129.00604 -1.0393729 -1.3453152 -1.0343853 -0.73841811 -129.00604 0 1279300 -129.00606 -129.00606 0.71196594 0.320746 1.9684196 -0.15326775 -129.00606 0 1279400 -129.00606 -129.00606 -0.050460952 0.10614009 -0.30849743 0.05097448 -129.00606 0 1279500 -129.00606 -129.00606 0.069750645 0.1073549 0.048490596 0.053406439 -129.00606 0 1279536 -129.00606 -129.00606 0.00025853954 0.0012872553 0.00037859504 -0.00089023174 -129.00606 0 Loop time of 0.661908 on 1 procs for 474 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.001619586 -129.006057983 -129.006057983 Force two-norm initial, final = 0.972412 1.07411e-05 Force max component initial, final = 0.916204 3.60176e-06 Final line search alpha, max atom move = 1 3.60176e-06 Iterations, force evaluations = 474 948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49121 | 0.49121 | 0.49121 | 0.0 | 74.21 Neigh | 0.086545 | 0.086545 | 0.086545 | 0.0 | 13.08 Comm | 0.025584 | 0.025584 | 0.025584 | 0.0 | 3.87 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.02 Modify | 0.00042868 | 0.00042868 | 0.00042868 | 0.0 | 0.06 Other | | 0.05802 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48403 ave 48403 max 48403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48403 Ave neighs/atom = 417.267 Neighbor list builds = 98 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1279536 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1279536 -128.94045 -128.94045 117.64556 -56.583314 64.248795 345.27119 -128.94045 0 1279600 -128.94514 -128.94514 16.082973 18.365001 23.824682 6.0592365 -128.94514 0 1279700 -128.94526 -128.94526 -0.28219079 -2.7719808 -0.84548726 2.7708957 -128.94526 0 1279800 -128.94527 -128.94527 -0.003056588 0.48479325 -0.038713696 -0.45524932 -128.94527 0 1279900 -128.94527 -128.94527 -0.026797754 -0.020010435 -0.021764474 -0.038618354 -128.94527 0 1280000 -128.94527 -128.94527 -0.035933025 -0.024657663 -0.042621752 -0.04051966 -128.94527 0 1280100 -128.94527 -128.94527 -0.011841628 -0.011786603 -0.014296165 -0.0094421161 -128.94527 0 1280200 -128.94527 -128.94527 -0.02591586 -0.005787004 -0.031466368 -0.040494208 -128.94527 0 1280300 -128.94527 -128.94527 0.00070790064 0.0013133687 -0.0008071456 0.0016174788 -128.94527 0 1280319 -128.94527 -128.94527 0.00018041298 -0.0037162477 -0.013802331 0.018059817 -128.94527 0 Loop time of 1.046 on 1 procs for 783 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.940453674 -128.945272917 -128.945272917 Force two-norm initial, final = 1.01671 6.67612e-05 Force max component initial, final = 0.965919 5.05208e-05 Final line search alpha, max atom move = 1 5.05208e-05 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81354 | 0.81354 | 0.81354 | 0.0 | 77.78 Neigh | 0.096286 | 0.096286 | 0.096286 | 0.0 | 9.21 Comm | 0.039764 | 0.039764 | 0.039764 | 0.0 | 3.80 Output | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 0.01 Modify | 0.00069761 | 0.00069761 | 0.00069761 | 0.0 | 0.07 Other | | 0.09556 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48395 ave 48395 max 48395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48395 Ave neighs/atom = 417.198 Neighbor list builds = 112 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1280319 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1280319 -128.88431 -128.88431 111.09275 -50.980018 55.925723 328.33256 -128.88431 0 1280400 -128.88853 -128.88853 -2.3305091 -2.8693929 -0.93910909 -3.1830254 -128.88853 0 1280500 -128.88857 -128.88857 -0.068665648 -0.066273577 -0.00024494188 -0.13947842 -128.88857 0 1280600 -128.88857 -128.88857 -0.009748664 0.10012027 -0.13312774 0.0037614769 -128.88857 0 1280700 -128.88857 -128.88857 -0.045217678 -0.07640411 0.0044968229 -0.063745747 -128.88857 0 1280800 -128.88857 -128.88857 0.00076793275 0.00036648668 0.0010906507 0.00084666091 -128.88857 0 1280900 -128.88857 -128.88857 -1.613277e-05 -1.888484e-05 -1.1662047e-05 -1.7851424e-05 -128.88857 0 1281000 -128.88857 -128.88857 2.1655293e-07 -5.5101964e-08 5.6072321e-07 1.4403755e-07 -128.88857 0 1281045 -128.88857 -128.88857 3.068866e-09 4.423103e-08 3.7155698e-08 -7.218013e-08 -128.88857 0 Loop time of 0.9996 on 1 procs for 726 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.884306525 -128.888574951 -128.888574951 Force two-norm initial, final = 0.962857 3.03388e-10 Force max component initial, final = 0.918851 2.0199e-10 Final line search alpha, max atom move = 1 2.0199e-10 Iterations, force evaluations = 726 1452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78863 | 0.78863 | 0.78863 | 0.0 | 78.89 Neigh | 0.077477 | 0.077477 | 0.077477 | 0.0 | 7.75 Comm | 0.037567 | 0.037567 | 0.037567 | 0.0 | 3.76 Output | 0.0001862 | 0.0001862 | 0.0001862 | 0.0 | 0.02 Modify | 0.00069642 | 0.00069642 | 0.00069642 | 0.0 | 0.07 Other | | 0.09504 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48323 ave 48323 max 48323 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48323 Ave neighs/atom = 416.578 Neighbor list builds = 93 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1281045 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1281045 -128.83613 -128.83613 95.983357 -42.134036 46.598109 283.486 -128.83613 0 1281100 -128.83925 -128.83925 4.739626 1.0415604 6.7944426 6.3828749 -128.83925 0 1281200 -128.83935 -128.83935 3.0691067 -0.89749213 8.3265988 1.7782133 -128.83935 0 1281300 -128.83936 -128.83936 -0.035893828 0.082028419 -0.12553005 -0.064179855 -128.83936 0 1281400 -128.83936 -128.83936 0.3275645 0.14131248 0.39338895 0.44799207 -128.83936 0 1281500 -128.83936 -128.83936 -0.1281377 -0.064282715 -0.22028264 -0.099847747 -128.83936 0 1281600 -128.83936 -128.83936 -0.028763223 -0.046932598 -0.023420602 -0.01593647 -128.83936 0 1281700 -128.83936 -128.83936 -0.035094053 0.0030475409 -0.074330957 -0.033998743 -128.83936 0 1281800 -128.83936 -128.83936 -0.0014148919 -0.013606485 0.00047556404 0.0088862454 -128.83936 0 1281900 -128.83936 -128.83936 -0.020793831 0.0020527577 0.0078836678 -0.07231792 -128.83936 0 1282000 -128.83936 -128.83936 0.0023568475 0.0014030932 0.0017897811 0.0038776682 -128.83936 0 1282001 -128.83936 -128.83936 -0.00080856181 -0.00037122937 0.0034027529 -0.005457209 -128.83936 0 Loop time of 1.27056 on 1 procs for 956 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.836128341 -128.839358444 -128.839358444 Force two-norm initial, final = 0.830136 2.11398e-05 Force max component initial, final = 0.793613 1.52769e-05 Final line search alpha, max atom move = 1 1.52769e-05 Iterations, force evaluations = 956 1912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0125 | 1.0125 | 1.0125 | 0.0 | 79.69 Neigh | 0.088611 | 0.088611 | 0.088611 | 0.0 | 6.97 Comm | 0.048572 | 0.048572 | 0.048572 | 0.0 | 3.82 Output | 0.00020814 | 0.00020814 | 0.00020814 | 0.0 | 0.02 Modify | 0.00090265 | 0.00090265 | 0.00090265 | 0.0 | 0.07 Other | | 0.1197 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48395 ave 48395 max 48395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48395 Ave neighs/atom = 417.198 Neighbor list builds = 101 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1282001 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1282001 -128.79737 -128.79737 78.072151 -32.823908 36.451802 230.58856 -128.79737 0 1282100 -128.7995 -128.7995 0.66724844 0.51387835 0.53135867 0.9565083 -128.7995 0 1282200 -128.79951 -128.79951 -0.06355872 -0.10889915 0.050873687 -0.1326507 -128.79951 0 1282300 -128.79951 -128.79951 0.0012587886 0.13938946 -0.15021378 0.014600678 -128.79951 0 1282400 -128.79951 -128.79951 0.090366906 0.15927721 0.14984688 -0.038023367 -128.79951 0 1282500 -128.79951 -128.79951 9.1992234e-05 0.00011646112 3.9764647e-05 0.00011975093 -128.79951 0 1282600 -128.79951 -128.79951 -3.4782832e-08 1.8756228e-07 -6.0767703e-09 -2.85834e-07 -128.79951 0 1282694 -128.79951 -128.79951 2.3016208e-08 2.1583853e-08 1.8430049e-08 2.903472e-08 -128.79951 0 Loop time of 0.982063 on 1 procs for 693 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.797367057 -128.799509854 -128.799509854 Force two-norm initial, final = 0.673977 1.16542e-10 Force max component initial, final = 0.64572 8.1305e-11 Final line search alpha, max atom move = 1 8.1305e-11 Iterations, force evaluations = 693 1386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7585 | 0.7585 | 0.7585 | 0.0 | 77.24 Neigh | 0.093225 | 0.093225 | 0.093225 | 0.0 | 9.49 Comm | 0.037339 | 0.037339 | 0.037339 | 0.0 | 3.80 Output | 0.00013161 | 0.00013161 | 0.00013161 | 0.0 | 0.01 Modify | 0.00066257 | 0.00066257 | 0.00066257 | 0.0 | 0.07 Other | | 0.09221 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48377 ave 48377 max 48377 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48377 Ave neighs/atom = 417.043 Neighbor list builds = 100 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1282694 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1282694 -128.76863 -128.76863 58.437688 -24.293729 26.998986 172.60781 -128.76863 0 1282700 -128.76941 -128.76941 -43.930826 -76.527912 -46.753519 -8.511047 -128.76941 0 1282800 -128.76982 -128.76982 -0.66794238 0.56962348 -3.1940277 0.62057709 -128.76982 0 1282900 -128.76983 -128.76983 -0.069292527 0.091910933 0.16625242 -0.46604093 -128.76983 0 1283000 -128.76983 -128.76983 -0.19263513 0.52429935 -0.78389195 -0.31831278 -128.76983 0 1283100 -128.76983 -128.76983 0.42022292 1.1244359 0.22703138 -0.090798546 -128.76983 0 1283200 -128.76983 -128.76983 -0.0079676877 -0.028261503 0.024699547 -0.020341107 -128.76983 0 1283300 -128.76983 -128.76983 -0.00067897815 0.001536179 -0.0028233347 -0.00074977876 -128.76983 0 1283400 -128.76983 -128.76983 0.0020745949 0.0022089342 0.0020356432 0.0019792072 -128.76983 0 1283500 -128.76983 -128.76983 5.8025572e-09 3.6789352e-07 -1.0682116e-06 7.1772573e-07 -128.76983 0 1283533 -128.76983 -128.76983 1.1957789e-06 1.3806914e-06 9.3148522e-07 1.2751602e-06 -128.76983 0 Loop time of 1.11958 on 1 procs for 839 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.768626807 -128.769826948 -128.769826948 Force two-norm initial, final = 0.504138 6.11857e-09 Force max component initial, final = 0.483477 3.86819e-09 Final line search alpha, max atom move = 1 3.86819e-09 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90774 | 0.90774 | 0.90774 | 0.0 | 81.08 Neigh | 0.059978 | 0.059978 | 0.059978 | 0.0 | 5.36 Comm | 0.041465 | 0.041465 | 0.041465 | 0.0 | 3.70 Output | 0.00019884 | 0.00019884 | 0.00019884 | 0.0 | 0.02 Modify | 0.00079966 | 0.00079966 | 0.00079966 | 0.0 | 0.07 Other | | 0.1094 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48377 ave 48377 max 48377 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48377 Ave neighs/atom = 417.043 Neighbor list builds = 68 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1283533 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1283533 -128.75023 -128.75023 34.44015 -18.459465 15.626285 106.15363 -128.75023 0 1283600 -128.75071 -128.75071 0.60456629 -0.13129937 1.7431118 0.20188641 -128.75071 0 1283700 -128.75072 -128.75072 0.47421646 0.64565738 1.076882 -0.29989004 -128.75072 0 1283800 -128.75072 -128.75072 -0.007589345 -0.00063004568 0.010863249 -0.033001239 -128.75072 0 1283900 -128.75072 -128.75072 0.055490903 -0.039209246 0.039950598 0.16573136 -128.75072 0 1284000 -128.75072 -128.75072 -0.0047834659 -0.0068856834 0.00077354407 -0.0082382584 -128.75072 0 1284100 -128.75072 -128.75072 -0.00096545136 -0.0023905016 0.0091170096 -0.0096228622 -128.75072 0 1284200 -128.75072 -128.75072 0.006426827 0.015080973 0.0025812784 0.0016182294 -128.75072 0 1284300 -128.75072 -128.75072 0.0006495761 0.00063654977 0.00076159315 0.00055058538 -128.75072 0 1284395 -128.75072 -128.75072 -3.4384727e-07 9.3017309e-07 8.9640857e-08 -2.0513558e-06 -128.75072 0 Loop time of 1.11266 on 1 procs for 862 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.750233029 -128.750722617 -128.750722617 Force two-norm initial, final = 0.311596 6.35383e-09 Force max component initial, final = 0.297395 5.74692e-09 Final line search alpha, max atom move = 1 5.74692e-09 Iterations, force evaluations = 862 1724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90918 | 0.90918 | 0.90918 | 0.0 | 81.71 Neigh | 0.053883 | 0.053883 | 0.053883 | 0.0 | 4.84 Comm | 0.041243 | 0.041243 | 0.041243 | 0.0 | 3.71 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.01 Modify | 0.00079107 | 0.00079107 | 0.00079107 | 0.0 | 0.07 Other | | 0.1074 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48409 ave 48409 max 48409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48409 Ave neighs/atom = 417.319 Neighbor list builds = 58 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1284395 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1284395 -128.74223 -128.74223 14.992527 -6.7595146 6.7565751 44.980522 -128.74223 0 1284400 -128.74228 -128.74228 -65.926865 -81.326534 -66.476248 -49.977814 -128.74228 0 1284500 -128.74232 -128.74232 -1.3509648 -1.1182085 -0.89929249 -2.0353935 -128.74232 0 1284600 -128.74232 -128.74232 -0.21468441 0.11557986 -0.10698771 -0.65264537 -128.74232 0 1284700 -128.74232 -128.74232 0.023053606 -0.141226 -0.19489259 0.40527941 -128.74232 0 1284800 -128.74232 -128.74232 0.0045571547 -0.0018645769 0.010343449 0.0051925918 -128.74232 0 1284900 -128.74232 -128.74232 0.0074936902 0.036108245 0.0068619894 -0.020489164 -128.74232 0 1285000 -128.74232 -128.74232 0.00048269236 0.00058623207 -0.0011462313 0.0020080763 -128.74232 0 1285100 -128.74232 -128.74232 1.6379119e-07 2.2901328e-06 3.7296049e-07 -2.1717197e-06 -128.74232 0 1285200 -128.74232 -128.74232 -1.0131655e-06 -1.4766322e-06 -1.6247848e-06 6.1920517e-08 -128.74232 0 1285237 -128.74232 -128.74232 -6.5076466e-09 -4.8644401e-08 4.8109665e-08 -1.8988203e-08 -128.74232 0 Loop time of 1.09634 on 1 procs for 842 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.742227464 -128.742322308 -128.742322308 Force two-norm initial, final = 0.131864 2.0195e-10 Force max component initial, final = 0.12603 1.36304e-10 Final line search alpha, max atom move = 1 1.36304e-10 Iterations, force evaluations = 842 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91929 | 0.91929 | 0.91929 | 0.0 | 83.85 Neigh | 0.02507 | 0.02507 | 0.02507 | 0.0 | 2.29 Comm | 0.04005 | 0.04005 | 0.04005 | 0.0 | 3.65 Output | 0.00019765 | 0.00019765 | 0.00019765 | 0.0 | 0.02 Modify | 0.00079298 | 0.00079298 | 0.00079298 | 0.0 | 0.07 Other | | 0.1109 | | | 10.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48393 ave 48393 max 48393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48393 Ave neighs/atom = 417.181 Neighbor list builds = 30 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1285237 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1285237 -128.74454 -128.74454 -5.1427732 0.44005683 -2.2033654 -13.665011 -128.74454 0 1285300 -128.74455 -128.74455 -0.23595954 -0.3722451 -0.27795023 -0.057683295 -128.74455 0 1285400 -128.74455 -128.74455 -0.049964534 0.001526352 -0.13080727 -0.020612686 -128.74455 0 1285500 -128.74455 -128.74455 0.0097259592 -0.072354925 -0.045159135 0.14669194 -128.74455 0 1285600 -128.74455 -128.74455 0.35336452 0.42865027 0.16465986 0.46678343 -128.74455 0 1285700 -128.74455 -128.74455 0.0010144306 -0.0017155658 0.0013255496 0.0034333079 -128.74455 0 1285800 -128.74455 -128.74455 2.3408702e-06 8.5720855e-07 7.0802323e-07 5.4573787e-06 -128.74455 0 1285900 -128.74455 -128.74455 2.9139951e-07 1.9900827e-07 4.8085277e-08 6.2710498e-07 -128.74455 0 1286000 -128.74455 -128.74455 -8.2254431e-09 -9.4362372e-09 -6.6835992e-09 -8.5564929e-09 -128.74455 0 1286042 -128.74455 -128.74455 -3.1955869e-09 -4.1536715e-09 -9.0396989e-09 3.6066097e-09 -128.74455 0 Loop time of 0.963727 on 1 procs for 805 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.744540175 -128.744546863 -128.744546863 Force two-norm initial, final = 0.0394302 2.97577e-11 Force max component initial, final = 0.0382897 2.53291e-11 Final line search alpha, max atom move = 1 2.53291e-11 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82298 | 0.82298 | 0.82298 | 0.0 | 85.40 Neigh | 0.01049 | 0.01049 | 0.01049 | 0.0 | 1.09 Comm | 0.034724 | 0.034724 | 0.034724 | 0.0 | 3.60 Output | 0.00015163 | 0.00015163 | 0.00015163 | 0.0 | 0.02 Modify | 0.00071359 | 0.00071359 | 0.00071359 | 0.0 | 0.07 Other | | 0.09466 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48382 ave 48382 max 48382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48382 Ave neighs/atom = 417.086 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1286042 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1286042 -128.75725 -128.75725 -21.061867 13.314552 -9.9454739 -66.554678 -128.75725 0 1286100 -128.75745 -128.75745 -0.53266049 0.81763312 -1.5972383 -0.81837628 -128.75745 0 1286200 -128.75745 -128.75745 0.22062344 0.83213991 -0.014570265 -0.15569932 -128.75745 0 1286300 -128.75746 -128.75746 -0.079717146 -0.044338309 -0.60423166 0.40941853 -128.75746 0 1286400 -128.75746 -128.75746 0.014537539 0.37813121 -0.28443411 -0.050084479 -128.75746 0 1286500 -128.75746 -128.75746 -0.013527572 -0.022334428 0.0066982186 -0.024946507 -128.75746 0 1286600 -128.75746 -128.75746 -0.00013030111 0.00022843111 0.00048470547 -0.0011040399 -128.75746 0 1286700 -128.75746 -128.75746 -6.0344219e-08 -4.2696236e-08 6.4934539e-07 -7.8768181e-07 -128.75746 0 1286800 -128.75746 -128.75746 1.848111e-07 2.0368303e-07 1.3911061e-07 2.1163964e-07 -128.75746 0 1286865 -128.75746 -128.75746 -2.4505603e-10 -2.2120082e-10 -1.0961132e-10 -4.0435595e-10 -128.75746 0 Loop time of 1.0205 on 1 procs for 823 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.757246965 -128.757455335 -128.757455335 Force two-norm initial, final = 0.196476 2.21479e-12 Force max component initial, final = 0.186485 1.133e-12 Final line search alpha, max atom move = 1 1.133e-12 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83917 | 0.83917 | 0.83917 | 0.0 | 82.23 Neigh | 0.04669 | 0.04669 | 0.04669 | 0.0 | 4.58 Comm | 0.037378 | 0.037378 | 0.037378 | 0.0 | 3.66 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.01 Modify | 0.00073743 | 0.00073743 | 0.00073743 | 0.0 | 0.07 Other | | 0.09637 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48406 ave 48406 max 48406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48406 Ave neighs/atom = 417.293 Neighbor list builds = 57 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1286865 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1286865 -128.78027 -128.78027 -42.186416 19.46256 -18.93564 -127.08617 -128.78027 0 1286900 -128.78092 -128.78092 1.9263954 1.5258874 3.4903552 0.76294364 -128.78092 0 1287000 -128.78098 -128.78098 -0.20523481 -0.25373764 0.061062979 -0.42302976 -128.78098 0 1287100 -128.78098 -128.78098 0.19364372 0.53078764 0.11154621 -0.061402687 -128.78098 0 1287200 -128.78098 -128.78098 -0.031258315 -0.051885303 -0.024976954 -0.016912687 -128.78098 0 1287236 -128.78098 -128.78098 -0.0052218058 -0.0049874207 -0.0060115919 -0.0046664049 -128.78098 0 Loop time of 0.509773 on 1 procs for 371 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.780268426 -128.78098018 -128.78098018 Force two-norm initial, final = 0.371499 3.93788e-05 Force max component initial, final = 0.356066 1.68408e-05 Final line search alpha, max atom move = 1 1.68408e-05 Iterations, force evaluations = 371 742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38092 | 0.38092 | 0.38092 | 0.0 | 74.72 Neigh | 0.064066 | 0.064066 | 0.064066 | 0.0 | 12.57 Comm | 0.019678 | 0.019678 | 0.019678 | 0.0 | 3.86 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.01 Modify | 0.00035167 | 0.00035167 | 0.00035167 | 0.0 | 0.07 Other | | 0.04469 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48454 ave 48454 max 48454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48454 Ave neighs/atom = 417.707 Neighbor list builds = 78 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1287236 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1287236 -128.81347 -128.81347 -60.052713 25.322478 -26.507862 -178.97276 -128.81347 0 1287300 -128.81486 -128.81486 -8.995562 -20.633538 -4.1716256 -2.1815223 -128.81486 0 1287400 -128.81492 -128.81492 -0.37584898 0.78740573 -0.80314136 -1.1118113 -128.81492 0 1287500 -128.81492 -128.81492 0.035333076 -0.17685921 0.034007315 0.24885113 -128.81492 0 1287600 -128.81492 -128.81492 0.0057800418 -0.055298221 -0.0070162935 0.07965464 -128.81492 0 1287700 -128.81492 -128.81492 0.15388703 0.31784531 0.12689351 0.016922267 -128.81492 0 1287800 -128.81492 -128.81492 0.048631023 0.07512743 0.017397378 0.053368263 -128.81492 0 1287900 -128.81492 -128.81492 0.014044908 0.021541307 0.0027576182 0.017835799 -128.81492 0 1288000 -128.81492 -128.81492 0.040017017 0.060632549 0.026133732 0.033284771 -128.81492 0 1288100 -128.81492 -128.81492 9.6511751e-05 0.00016398111 0.0001075154 1.8038735e-05 -128.81492 0 1288200 -128.81492 -128.81492 1.1556796e-07 -7.4303215e-07 3.9684711e-07 6.9288891e-07 -128.81492 0 1288300 -128.81492 -128.81492 3.1533561e-07 4.0424853e-07 2.9851503e-07 2.4324325e-07 -128.81492 0 1288358 -128.81492 -128.81492 8.7908437e-10 2.9042301e-09 -3.0865979e-10 4.1682839e-11 -128.81492 0 Loop time of 1.47808 on 1 procs for 1122 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.813469666 -128.814924348 -128.814924348 Force two-norm initial, final = 0.522427 1.59554e-11 Force max component initial, final = 0.501366 8.13377e-12 Final line search alpha, max atom move = 1 8.13377e-12 Iterations, force evaluations = 1122 2244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1805 | 1.1805 | 1.1805 | 0.0 | 79.87 Neigh | 0.10103 | 0.10103 | 0.10103 | 0.0 | 6.84 Comm | 0.056077 | 0.056077 | 0.056077 | 0.0 | 3.79 Output | 0.00022507 | 0.00022507 | 0.00022507 | 0.0 | 0.02 Modify | 0.0010264 | 0.0010264 | 0.0010264 | 0.0 | 0.07 Other | | 0.1392 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48470 ave 48470 max 48470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48470 Ave neighs/atom = 417.845 Neighbor list builds = 122 Dangerous builds = 86 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1288358 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1288358 -128.85642 -128.85642 -76.317401 33.050579 -34.576175 -227.42661 -128.85642 0 1288400 -128.85864 -128.85864 15.587584 -2.8766797 36.919699 12.719733 -128.85864 0 1288500 -128.8588 -128.8588 0.49043261 0.69977357 0.28845901 0.48306527 -128.8588 0 1288600 -128.8588 -128.8588 0.43579966 0.60183785 0.44700619 0.25855496 -128.8588 0 1288700 -128.85881 -128.85881 0.2468462 0.28108277 0.2013128 0.25814302 -128.85881 0 1288800 -128.85881 -128.85881 -1.3682562e-05 0.024689027 0.0077840051 -0.03251408 -128.85881 0 1288900 -128.85881 -128.85881 -0.010338792 -0.024056868 0.066060473 -0.073019981 -128.85881 0 1289000 -128.85881 -128.85881 -0.0066487052 -0.00065514714 -0.0034493922 -0.015841576 -128.85881 0 1289100 -128.85881 -128.85881 0.00023906448 0.00025258677 0.00026611087 0.0001984958 -128.85881 0 1289200 -128.85881 -128.85881 3.5601054e-07 3.7929057e-07 3.2660398e-07 3.6213709e-07 -128.85881 0 1289300 -128.85881 -128.85881 -1.7271523e-08 -3.5070117e-09 -2.4901665e-08 -2.3405892e-08 -128.85881 0 1289394 -128.85881 -128.85881 -3.649429e-09 -7.3548754e-09 -1.2669797e-08 9.0763851e-09 -128.85881 0 Loop time of 1.38504 on 1 procs for 1036 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.856420794 -128.85880558 -128.85880558 Force two-norm initial, final = 0.664468 4.83571e-11 Force max component initial, final = 0.636967 3.54766e-11 Final line search alpha, max atom move = 1 3.54766e-11 Iterations, force evaluations = 1036 2072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1076 | 1.1076 | 1.1076 | 0.0 | 79.97 Neigh | 0.09087 | 0.09087 | 0.09087 | 0.0 | 6.56 Comm | 0.052364 | 0.052364 | 0.052364 | 0.0 | 3.78 Output | 0.00021768 | 0.00021768 | 0.00021768 | 0.0 | 0.02 Modify | 0.00097632 | 0.00097632 | 0.00097632 | 0.0 | 0.07 Other | | 0.133 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48502 ave 48502 max 48502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48502 Ave neighs/atom = 418.121 Neighbor list builds = 106 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1289394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1289394 -128.90808 -128.90808 -90.319191 40.263635 -43.862327 -267.35888 -128.90808 0 1289400 -128.91031 -128.91031 -44.932475 -41.079846 -40.62862 -53.088959 -128.91031 0 1289500 -128.91142 -128.91142 -0.34069951 -0.60707075 -0.34972403 -0.065303757 -128.91142 0 1289600 -128.91145 -128.91145 -0.11309097 -0.14050748 -0.051237877 -0.14752755 -128.91145 0 1289700 -128.91145 -128.91145 -0.24386584 -0.19573854 -0.28182403 -0.25403494 -128.91145 0 1289800 -128.91145 -128.91145 0.039708134 0.053728954 0.029302429 0.03609302 -128.91145 0 1289900 -128.91145 -128.91145 0.027870976 -0.0030943807 0.044405023 0.042302287 -128.91145 0 1290000 -128.91145 -128.91145 -0.0074697265 0.041830562 -0.040671277 -0.023568465 -128.91145 0 1290100 -128.91145 -128.91145 0.0038098588 0.0038845521 0.0038182817 0.0037267425 -128.91145 0 1290200 -128.91145 -128.91145 -0.0002136171 0.00037265918 -0.00014485371 -0.00086865678 -128.91145 0 1290300 -128.91145 -128.91145 -1.1852532e-05 -9.3747544e-06 -1.4281414e-05 -1.1901427e-05 -128.91145 0 1290400 -128.91145 -128.91145 -3.7957796e-07 -1.3717724e-06 -1.0145825e-06 1.2476211e-06 -128.91145 0 1290500 -128.91145 -128.91145 -1.7376239e-08 -1.9862161e-09 -3.5496439e-08 -1.4646063e-08 -128.91145 0 1290504 -128.91145 -128.91145 3.6351971e-09 7.2800116e-09 6.2209166e-10 3.0034881e-09 -128.91145 0 Loop time of 1.48065 on 1 procs for 1110 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.908083416 -128.911446364 -128.911446364 Force two-norm initial, final = 0.783044 3.30154e-11 Force max component initial, final = 0.748607 2.03761e-11 Final line search alpha, max atom move = 1 2.03761e-11 Iterations, force evaluations = 1110 2220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1699 | 1.1699 | 1.1699 | 0.0 | 79.02 Neigh | 0.11413 | 0.11413 | 0.11413 | 0.0 | 7.71 Comm | 0.055984 | 0.055984 | 0.055984 | 0.0 | 3.78 Output | 0.00023079 | 0.00023079 | 0.00023079 | 0.0 | 0.02 Modify | 0.0010314 | 0.0010314 | 0.0010314 | 0.0 | 0.07 Other | | 0.1393 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48486 ave 48486 max 48486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48486 Ave neighs/atom = 417.983 Neighbor list builds = 130 Dangerous builds = 91 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1290504 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1290504 -128.96629 -128.96629 -101.75415 45.132382 -51.6671 -298.72774 -128.96629 0 1290600 -128.9704 -128.9704 2.0831874 2.2366519 2.0715838 1.9413265 -128.9704 0 1290700 -128.97047 -128.97047 0.29869583 -0.41277699 1.7921152 -0.4832507 -128.97047 0 1290800 -128.97047 -128.97047 -0.0016010202 0.082650815 0.13133842 -0.2187923 -128.97047 0 1290900 -128.97047 -128.97047 -0.011898452 -0.009146702 -0.013431524 -0.013117129 -128.97047 0 1291000 -128.97047 -128.97047 -0.0021592864 -0.0022175002 -0.0010665353 -0.0031938238 -128.97047 0 1291100 -128.97047 -128.97047 -0.0033966799 -0.0027273336 -0.00036964327 -0.0070930628 -128.97047 0 1291200 -128.97047 -128.97047 -0.00057304965 -0.00063719844 -0.0018403921 0.00075844155 -128.97047 0 1291289 -128.97047 -128.97047 -1.6769333e-07 -1.3737153e-07 -2.0603605e-07 -1.596724e-07 -128.97047 0 Loop time of 1.13558 on 1 procs for 785 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -128.966290757 -128.970471801 -128.970471801 Force two-norm initial, final = 0.87564 2.86351e-09 Force max component initial, final = 0.836177 7.49075e-10 Final line search alpha, max atom move = 0.5 3.74537e-10 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82963 | 0.82963 | 0.82963 | 0.0 | 73.06 Neigh | 0.16065 | 0.16065 | 0.16065 | 0.0 | 14.15 Comm | 0.045009 | 0.045009 | 0.045009 | 0.0 | 3.96 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.01 Modify | 0.0007236 | 0.0007236 | 0.0007236 | 0.0 | 0.06 Other | | 0.09942 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48494 ave 48494 max 48494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48494 Ave neighs/atom = 418.052 Neighbor list builds = 182 Dangerous builds = 130 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1291289 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1291289 -129.02709 -129.02709 -101.47518 51.434532 -57.436585 -298.42349 -129.02709 0 1291300 -129.03061 -129.03061 48.276204 19.060662 40.122199 85.64575 -129.03061 0 1291400 -129.03139 -129.03139 -1.4825386 -7.4131006 -0.80723037 3.7727152 -129.03139 0 1291500 -129.03144 -129.03144 0.13609917 0.13315696 0.1340219 0.14111865 -129.03144 0 1291600 -129.03144 -129.03144 0.013432523 -0.20133919 0.044734008 0.19690275 -129.03144 0 1291700 -129.03144 -129.03144 -0.020936202 -0.094755431 0.045910736 -0.01396391 -129.03144 0 1291800 -129.03144 -129.03144 -0.003577834 -0.018298371 -0.0033087604 0.010873629 -129.03144 0 1291900 -129.03144 -129.03144 -0.0043672645 -0.020574172 -0.012214 0.019686378 -129.03144 0 1291977 -129.03144 -129.03144 0.0026468925 -0.00037537149 0.0060708918 0.0022451571 -129.03144 0 Loop time of 1.0349 on 1 procs for 688 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.027087784 -129.031440175 -129.031440175 Force two-norm initial, final = 0.880942 2.42233e-05 Force max component initial, final = 0.835036 1.6983e-05 Final line search alpha, max atom move = 1 1.6983e-05 Iterations, force evaluations = 688 1376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74233 | 0.74233 | 0.74233 | 0.0 | 71.73 Neigh | 0.15935 | 0.15935 | 0.15935 | 0.0 | 15.40 Comm | 0.041708 | 0.041708 | 0.041708 | 0.0 | 4.03 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.01 Modify | 0.00064778 | 0.00064778 | 0.00064778 | 0.0 | 0.06 Other | | 0.09071 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48518 ave 48518 max 48518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48518 Ave neighs/atom = 418.259 Neighbor list builds = 184 Dangerous builds = 126 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1291977 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1291977 -129.08328 -129.08328 -91.781214 55.188752 -60.71695 -269.81544 -129.08328 0 1292000 -129.08649 -129.08649 -1.9720797 5.1497852 5.3465635 -16.412588 -129.08649 0 1292100 -129.08687 -129.08687 -0.0057956188 0.59682873 -0.10996923 -0.50424635 -129.08687 0 1292200 -129.08692 -129.08692 -0.05237829 -0.21347747 -0.28706119 0.34340379 -129.08692 0 1292300 -129.08692 -129.08692 0.09678948 0.028412125 0.15895202 0.10300429 -129.08692 0 1292400 -129.08692 -129.08692 0.072185234 -0.15631359 -0.11857142 0.49144071 -129.08692 0 1292500 -129.08692 -129.08692 0.00060479355 0.0035142123 0.00093183724 -0.0026316689 -129.08692 0 1292600 -129.08692 -129.08692 0.00095008406 -0.0012804639 0.013409793 -0.0092790771 -129.08692 0 1292700 -129.08692 -129.08692 0.00043890829 -1.2344777e-05 3.1190024e-05 0.0012978796 -129.08692 0 1292800 -129.08692 -129.08692 2.0661332e-07 -4.3405269e-07 -2.9166648e-07 1.3455591e-06 -129.08692 0 1292900 -129.08692 -129.08692 -1.1024009e-08 -1.3248099e-08 -1.2453766e-08 -7.3701618e-09 -129.08692 0 1292968 -129.08692 -129.08692 8.6722863e-09 1.2117552e-08 5.2392805e-09 8.6600262e-09 -129.08692 0 Loop time of 1.27785 on 1 procs for 991 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.083281848 -129.086919058 -129.086919058 Force two-norm initial, final = 0.805719 5.22948e-11 Force max component initial, final = 0.754729 3.38791e-11 Final line search alpha, max atom move = 1 3.38791e-11 Iterations, force evaluations = 991 1982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.006 | 1.006 | 1.006 | 0.0 | 78.73 Neigh | 0.10543 | 0.10543 | 0.10543 | 0.0 | 8.25 Comm | 0.048154 | 0.048154 | 0.048154 | 0.0 | 3.77 Output | 0.00021458 | 0.00021458 | 0.00021458 | 0.0 | 0.02 Modify | 0.00089216 | 0.00089216 | 0.00089216 | 0.0 | 0.07 Other | | 0.1171 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48563 ave 48563 max 48563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48563 Ave neighs/atom = 418.647 Neighbor list builds = 129 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1292968 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1292968 -129.12473 -129.12473 -66.301184 56.044741 -59.69941 -195.24888 -129.12473 0 1293000 -129.12645 -129.12645 1.4175099 9.8095163 -7.8015491 2.2445626 -129.12645 0 1293100 -129.12662 -129.12662 0.3840463 0.29287417 0.93079285 -0.071528108 -129.12662 0 1293200 -129.12662 -129.12662 0.25255169 0.17623548 -0.23107988 0.81249949 -129.12662 0 1293300 -129.12662 -129.12662 0.025048632 0.047571711 0.52595258 -0.4983784 -129.12662 0 1293400 -129.12662 -129.12662 -0.14499834 0.05548635 -0.08865342 -0.40182796 -129.12662 0 1293500 -129.12662 -129.12662 -0.029426179 -0.013194792 -0.024396635 -0.050687108 -129.12662 0 1293600 -129.12662 -129.12662 -0.021820474 -0.016511879 -0.012594031 -0.036355512 -129.12662 0 1293700 -129.12662 -129.12662 -0.050096606 -0.0059083547 -0.13032906 -0.014052403 -129.12662 0 1293800 -129.12662 -129.12662 0.0001182181 1.5824273e-05 0.00018213391 0.00015669611 -129.12662 0 1293900 -129.12662 -129.12662 6.6005543e-05 6.0229781e-05 8.7994961e-05 4.9791887e-05 -129.12662 0 1293941 -129.12662 -129.12662 -5.9942721e-06 -6.137592e-06 -1.5987204e-05 4.1419798e-06 -129.12662 0 Loop time of 1.2823 on 1 procs for 973 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.124733195 -129.126622694 -129.126622694 Force two-norm initial, final = 0.604043 4.98554e-08 Force max component initial, final = 0.545985 4.47019e-08 Final line search alpha, max atom move = 1 4.47019e-08 Iterations, force evaluations = 973 1946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0058 | 1.0058 | 1.0058 | 0.0 | 78.44 Neigh | 0.10757 | 0.10757 | 0.10757 | 0.0 | 8.39 Comm | 0.049044 | 0.049044 | 0.049044 | 0.0 | 3.82 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.02 Modify | 0.00095677 | 0.00095677 | 0.00095677 | 0.0 | 0.07 Other | | 0.1187 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48595 ave 48595 max 48595 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48595 Ave neighs/atom = 418.922 Neighbor list builds = 126 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1293941 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1293941 -129.13922 -129.13922 -21.123949 55.120529 -51.802368 -66.690009 -129.13922 0 1294000 -129.13945 -129.13945 0.622632 0.62733738 0.32078429 0.91977432 -129.13945 0 1294100 -129.13945 -129.13945 -0.066420106 -0.068036063 -0.036138493 -0.095085761 -129.13945 0 1294200 -129.13945 -129.13945 0.0050150157 -0.00099107087 0.0056185608 0.010417557 -129.13945 0 1294300 -129.13945 -129.13945 -4.3379393e-06 -1.2706457e-05 -3.6090627e-06 3.3017018e-06 -129.13945 0 1294400 -129.13945 -129.13945 -1.9829622e-07 -3.0204432e-07 -1.3532769e-07 -1.5751665e-07 -129.13945 0 1294430 -129.13945 -129.13945 1.1168905e-08 1.0113797e-08 1.7211631e-08 6.1812872e-09 -129.13945 0 Loop time of 0.656377 on 1 procs for 489 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.139221455 -129.1394544 -129.1394544 Force two-norm initial, final = 0.284934 7.89228e-11 Force max component initial, final = 0.18645 4.81221e-11 Final line search alpha, max atom move = 1 4.81221e-11 Iterations, force evaluations = 489 978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52312 | 0.52312 | 0.52312 | 0.0 | 79.70 Neigh | 0.044685 | 0.044685 | 0.044685 | 0.0 | 6.81 Comm | 0.024819 | 0.024819 | 0.024819 | 0.0 | 3.78 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.02 Modify | 0.00049901 | 0.00049901 | 0.00049901 | 0.0 | 0.08 Other | | 0.06314 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48619 ave 48619 max 48619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48619 Ave neighs/atom = 419.129 Neighbor list builds = 54 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1294430 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1294430 -129.11823 -129.11823 38.479544 49.343884 -38.841121 104.93587 -129.11823 0 1294500 -129.11871 -129.11871 -2.1457557 -2.424627 -0.8848389 -3.1278012 -129.11871 0 1294600 -129.11873 -129.11873 -0.079328903 -0.15080361 0.077983282 -0.16516638 -129.11873 0 1294700 -129.11873 -129.11873 0.075307572 -0.29886662 0.33058788 0.19420146 -129.11873 0 1294800 -129.11873 -129.11873 0.041353909 0.081824079 -0.021354084 0.063591731 -129.11873 0 1294900 -129.11873 -129.11873 -0.032148354 -0.012070755 -0.0347142 -0.049660108 -129.11873 0 1295000 -129.11873 -129.11873 -0.0070049317 -0.002173846 -0.016061422 -0.0027795269 -129.11873 0 1295100 -129.11873 -129.11873 -0.0066799519 -0.011745687 -0.0098148317 0.0015206627 -129.11873 0 1295200 -129.11873 -129.11873 -7.5628349e-05 -7.3140537e-05 -8.0785589e-05 -7.2958921e-05 -129.11873 0 1295300 -129.11873 -129.11873 -2.3243324e-07 -1.6573937e-07 7.5497755e-07 -1.2865379e-06 -129.11873 0 1295376 -129.11873 -129.11873 9.9149518e-10 6.8982119e-09 6.7379972e-10 -4.5975261e-09 -129.11873 0 Loop time of 1.1846 on 1 procs for 946 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.118231517 -129.118729109 -129.118729109 Force two-norm initial, final = 0.347845 2.6814e-11 Force max component initial, final = 0.293359 1.92856e-11 Final line search alpha, max atom move = 1 1.92856e-11 Iterations, force evaluations = 946 1892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98217 | 0.98217 | 0.98217 | 0.0 | 82.91 Neigh | 0.041652 | 0.041652 | 0.041652 | 0.0 | 3.52 Comm | 0.043717 | 0.043717 | 0.043717 | 0.0 | 3.69 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.02 Modify | 0.00086665 | 0.00086665 | 0.00086665 | 0.0 | 0.07 Other | | 0.116 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48632 ave 48632 max 48632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48632 Ave neighs/atom = 419.241 Neighbor list builds = 48 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1295376 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1295376 -129.06306 -129.06306 97.611707 35.071973 -22.215177 279.97832 -129.06306 0 1295400 -129.0661 -129.0661 -17.78113 -34.795697 22.953987 -41.501681 -129.0661 0 1295500 -129.06641 -129.06641 10.769004 2.3255704 -4.1701614 34.151602 -129.06641 0 1295600 -129.06642 -129.06642 -0.03568491 0.0059830044 0.43548837 -0.5485261 -129.06642 0 1295700 -129.06642 -129.06642 0.060987397 -0.69483324 0.58671589 0.29107954 -129.06642 0 1295800 -129.06642 -129.06642 -0.019885167 -0.016253464 -0.011694215 -0.031707822 -129.06642 0 1295900 -129.06642 -129.06642 0.0019026547 0.0097438113 0.0059800373 -0.010015884 -129.06642 0 1296000 -129.06642 -129.06642 -0.0042164882 -0.0019337132 -0.0024894682 -0.0082262832 -129.06642 0 1296100 -129.06642 -129.06642 -0.00039657146 -0.0012240841 0.00015470741 -0.00012033769 -129.06642 0 1296200 -129.06642 -129.06642 -0.00010962051 5.7288538e-05 -0.00014832407 -0.000237826 -129.06642 0 1296300 -129.06642 -129.06642 -1.3067556e-05 -1.1015913e-05 -1.4492587e-05 -1.3694168e-05 -129.06642 0 1296392 -129.06642 -129.06642 -2.0604014e-07 2.6337731e-07 -7.440215e-07 -1.3747623e-07 -129.06642 0 Loop time of 1.34365 on 1 procs for 1016 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.063061652 -129.066420426 -129.066420426 Force two-norm initial, final = 0.809936 2.27869e-09 Force max component initial, final = 0.782793 2.08085e-09 Final line search alpha, max atom move = 1 2.08085e-09 Iterations, force evaluations = 1016 2032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0713 | 1.0713 | 1.0713 | 0.0 | 79.73 Neigh | 0.092811 | 0.092811 | 0.092811 | 0.0 | 6.91 Comm | 0.050323 | 0.050323 | 0.050323 | 0.0 | 3.75 Output | 0.00020766 | 0.00020766 | 0.00020766 | 0.0 | 0.02 Modify | 0.00097513 | 0.00097513 | 0.00097513 | 0.0 | 0.07 Other | | 0.128 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48587 ave 48587 max 48587 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48587 Ave neighs/atom = 418.853 Neighbor list builds = 110 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1296392 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1296392 -128.98481 -128.98481 144.70126 19.604892 -4.5362431 419.03513 -128.98481 0 1296400 -128.98965 -128.98965 -19.375189 -6.5337556 -3.4090616 -48.18275 -128.98965 0 1296500 -128.99185 -128.99185 -0.97648152 -0.16692901 -1.4441988 -1.3183168 -128.99185 0 1296600 -128.99196 -128.99196 2.672758 6.1845502 -0.98808795 2.8218117 -128.99196 0 1296700 -128.99197 -128.99197 -0.27128207 -0.30023354 -0.19050474 -0.32310792 -128.99197 0 1296800 -128.99197 -128.99197 -0.073872004 -0.012407217 0.0028491418 -0.21205794 -128.99197 0 1296900 -128.99197 -128.99197 -0.037523255 -0.15302851 0.066540778 -0.026082034 -128.99197 0 1297000 -128.99197 -128.99197 -0.014699803 0.045986848 -0.035023163 -0.055063093 -128.99197 0 1297100 -128.99197 -128.99197 -0.014781771 0.013235986 -0.032293831 -0.025287466 -128.99197 0 1297200 -128.99197 -128.99197 0.00015697107 0.00025058869 0.00068691927 -0.00046659476 -128.99197 0 1297297 -128.99197 -128.99197 5.0843079e-07 -8.2596285e-07 -8.5743882e-07 3.208694e-06 -128.99197 0 Loop time of 1.26936 on 1 procs for 905 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.984808603 -128.991971392 -128.991971392 Force two-norm initial, final = 1.20087 1.10981e-08 Force max component initial, final = 1.1719 8.97294e-09 Final line search alpha, max atom move = 1 8.97294e-09 Iterations, force evaluations = 905 1810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94224 | 0.94224 | 0.94224 | 0.0 | 74.23 Neigh | 0.16403 | 0.16403 | 0.16403 | 0.0 | 12.92 Comm | 0.049746 | 0.049746 | 0.049746 | 0.0 | 3.92 Output | 0.0002017 | 0.0002017 | 0.0002017 | 0.0 | 0.02 Modify | 0.00084567 | 0.00084567 | 0.00084567 | 0.0 | 0.07 Other | | 0.1123 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48499 ave 48499 max 48499 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48499 Ave neighs/atom = 418.095 Neighbor list builds = 188 Dangerous builds = 125 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1297297 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1297297 -128.89749 -128.89749 166.50238 -1.9465076 6.4270053 495.02665 -128.89749 0 1297300 -128.89825 -128.89825 129.50996 76.629865 62.162746 249.73726 -128.89825 0 1297400 -128.907 -128.907 -2.5847399 -10.675091 -10.979522 13.900393 -128.907 0 1297500 -128.9071 -128.9071 0.20760586 0.46842178 0.16464783 -0.010252021 -128.9071 0 1297600 -128.90711 -128.90711 -0.068784689 -0.13868131 -0.076208825 0.0085360642 -128.90711 0 1297700 -128.90711 -128.90711 -0.038486342 0.075472788 0.018887871 -0.20981969 -128.90711 0 1297800 -128.90711 -128.90711 0.068144948 0.046096492 0.10121813 0.057120222 -128.90711 0 1297900 -128.90711 -128.90711 -0.0058732498 -0.0041963039 -0.0078938869 -0.0055295588 -128.90711 0 1298000 -128.90711 -128.90711 -0.00044002255 0.0021599023 -0.0027074602 -0.00077250978 -128.90711 0 1298100 -128.90711 -128.90711 -6.24685e-07 8.3370058e-07 -6.4121666e-06 3.704411e-06 -128.90711 0 1298200 -128.90711 -128.90711 -4.2516865e-08 9.1641173e-08 2.5370415e-07 -4.7289591e-07 -128.90711 0 1298264 -128.90711 -128.90711 2.3784823e-08 9.1875031e-09 4.7926835e-08 1.4240131e-08 -128.90711 0 Loop time of 1.25758 on 1 procs for 967 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.897488601 -128.907105629 -128.907105629 Force two-norm initial, final = 1.41724 1.42536e-10 Force max component initial, final = 1.385 1.3415e-10 Final line search alpha, max atom move = 1 1.3415e-10 Iterations, force evaluations = 967 1934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99481 | 0.99481 | 0.99481 | 0.0 | 79.10 Neigh | 0.097009 | 0.097009 | 0.097009 | 0.0 | 7.71 Comm | 0.047848 | 0.047848 | 0.047848 | 0.0 | 3.80 Output | 0.00021553 | 0.00021553 | 0.00021553 | 0.0 | 0.02 Modify | 0.00088739 | 0.00088739 | 0.00088739 | 0.0 | 0.07 Other | | 0.1168 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48467 ave 48467 max 48467 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48467 Ave neighs/atom = 417.819 Neighbor list builds = 118 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1298264 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1298264 -128.81112 -128.81112 172.86415 -12.552153 12.765974 518.37864 -128.81112 0 1298300 -128.82051 -128.82051 -11.590666 -12.515761 -1.8864879 -20.369749 -128.82051 0 1298400 -128.82128 -128.82128 1.7396396 4.0971843 -0.84545928 1.9671938 -128.82128 0 1298500 -128.82132 -128.82132 -0.38259888 -0.23179662 -0.66804989 -0.24795014 -128.82132 0 1298600 -128.82132 -128.82132 -0.0022256658 -0.0039522802 -0.0042532228 0.0015285056 -128.82132 0 1298680 -128.82132 -128.82132 -0.0066944898 -0.00030664415 -0.0038548024 -0.015922023 -128.82132 0 Loop time of 0.658244 on 1 procs for 416 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.81111653 -128.821322539 -128.821322539 Force two-norm initial, final = 1.48438 5.01656e-05 Force max component initial, final = 1.45104 4.45662e-05 Final line search alpha, max atom move = 1 4.45662e-05 Iterations, force evaluations = 416 832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44509 | 0.44509 | 0.44509 | 0.0 | 67.62 Neigh | 0.13096 | 0.13096 | 0.13096 | 0.0 | 19.89 Comm | 0.027032 | 0.027032 | 0.027032 | 0.0 | 4.11 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.01 Modify | 0.00040793 | 0.00040793 | 0.00040793 | 0.0 | 0.06 Other | | 0.05467 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48411 ave 48411 max 48411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48411 Ave neighs/atom = 417.336 Neighbor list builds = 142 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1298680 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1298680 -128.73129 -128.73129 164.00277 -22.069665 15.288155 498.78982 -128.73129 0 1298700 -128.73927 -128.73927 -2.7994929 -13.548289 -2.2926599 7.4424703 -128.73927 0 1298800 -128.74054 -128.74054 -1.0832684 -3.810233 0.82969581 -0.269268 -128.74054 0 1298900 -128.7406 -128.7406 0.23055981 0.45457717 0.37715802 -0.14005576 -128.7406 0 1299000 -128.7406 -128.7406 -0.69447164 -0.92610628 -0.54196061 -0.61534804 -128.7406 0 1299100 -128.74061 -128.74061 -0.073161994 -0.055745077 -0.045157254 -0.11858365 -128.74061 0 1299200 -128.74061 -128.74061 -0.028810796 -0.032075739 -0.048079596 -0.0062770526 -128.74061 0 1299300 -128.74061 -128.74061 0.014421517 0.013920712 0.011025766 0.018318072 -128.74061 0 1299400 -128.74061 -128.74061 0.027222058 0.033731478 0.043578578 0.004356119 -128.74061 0 1299500 -128.74061 -128.74061 1.3641471e-06 -2.4201201e-06 2.3356292e-05 -1.684373e-05 -128.74061 0 1299600 -128.74061 -128.74061 1.8163131e-07 4.1136479e-08 3.8829855e-07 1.154589e-07 -128.74061 0 1299621 -128.74061 -128.74061 1.0513887e-08 -6.6024564e-10 5.3008768e-08 -2.0806862e-08 -128.74061 0 Loop time of 1.26255 on 1 procs for 941 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.731287973 -128.740605347 -128.740605347 Force two-norm initial, final = 1.4293 1.6089e-10 Force max component initial, final = 1.39693 1.48525e-10 Final line search alpha, max atom move = 1 1.48525e-10 Iterations, force evaluations = 941 1882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96997 | 0.96997 | 0.96997 | 0.0 | 76.83 Neigh | 0.13055 | 0.13055 | 0.13055 | 0.0 | 10.34 Comm | 0.047897 | 0.047897 | 0.047897 | 0.0 | 3.79 Output | 0.00020361 | 0.00020361 | 0.00020361 | 0.0 | 0.02 Modify | 0.00083017 | 0.00083017 | 0.00083017 | 0.0 | 0.07 Other | | 0.1131 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48391 ave 48391 max 48391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48391 Ave neighs/atom = 417.164 Neighbor list builds = 156 Dangerous builds = 106 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1299621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1299621 -128.76916 -128.76916 -52.776105 -11.286874 14.617505 -161.65895 -128.76916 0 1299700 -128.77031 -128.77031 6.6083556 14.776186 -1.543785 6.5926655 -128.77031 0 1299800 -128.77033 -128.77033 -0.82539977 -0.91823931 -0.61851031 -0.93944968 -128.77033 0 1299900 -128.77033 -128.77033 -0.097845122 -0.1670839 -0.22793137 0.1014799 -128.77033 0 1300000 -128.77033 -128.77033 -0.060358625 -0.044056367 -0.089058082 -0.047961425 -128.77033 0 1300100 -128.77033 -128.77033 -0.058391193 -0.064899136 -0.073069338 -0.037205105 -128.77033 0 1300200 -128.77033 -128.77033 -0.020326436 0.0054844459 -0.075310097 0.0088463431 -128.77033 0 1300300 -128.77033 -128.77033 -0.010025673 -0.0065136751 0.0020982068 -0.025661551 -128.77033 0 1300400 -128.77033 -128.77033 -0.0048557628 -0.0034170868 -0.01233513 0.0011849289 -128.77033 0 1300500 -128.77033 -128.77033 -6.4776507e-05 -0.00071959815 0.0003842385 0.00014103013 -128.77033 0 1300574 -128.77033 -128.77033 -3.2398749e-07 -2.3984332e-06 8.3900659e-07 5.8746417e-07 -128.77033 0 Loop time of 1.21186 on 1 procs for 953 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.769162399 -128.770327404 -128.770327404 Force two-norm initial, final = 0.46547 9.88428e-09 Force max component initial, final = 0.452978 6.71934e-09 Final line search alpha, max atom move = 1 6.71934e-09 Iterations, force evaluations = 953 1906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98701 | 0.98701 | 0.98701 | 0.0 | 81.45 Neigh | 0.066767 | 0.066767 | 0.066767 | 0.0 | 5.51 Comm | 0.043777 | 0.043777 | 0.043777 | 0.0 | 3.61 Output | 0.00018167 | 0.00018167 | 0.00018167 | 0.0 | 0.01 Modify | 0.00084114 | 0.00084114 | 0.00084114 | 0.0 | 0.07 Other | | 0.1133 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48407 ave 48407 max 48407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48407 Ave neighs/atom = 417.302 Neighbor list builds = 82 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1300574 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1300574 -128.69091 -128.69091 146.88786 -29.521091 18.854432 451.33025 -128.69091 0 1300600 -128.69757 -128.69757 -0.067338365 -7.2074268 8.283661 -1.2782494 -128.69757 0 1300700 -128.69839 -128.69839 -4.0163617 -1.9549811 -15.169802 5.0756975 -128.69839 0 1300800 -128.69846 -128.69846 -0.056661138 -0.0583282 -0.067658775 -0.043996437 -128.69846 0 1300900 -128.69846 -128.69846 0.0064811065 0.041887577 -0.01595876 -0.0064854978 -128.69846 0 1301000 -128.69846 -128.69846 2.182267e-05 0.002061467 0.0003370681 -0.0023330671 -128.69846 0 1301100 -128.69846 -128.69846 -0.00029441095 -0.00013695636 -0.00044733238 -0.00029894409 -128.69846 0 1301200 -128.69846 -128.69846 -5.6675525e-06 -1.6873371e-06 -1.2102344e-05 -3.2129769e-06 -128.69846 0 1301300 -128.69846 -128.69846 -2.2238443e-07 -4.5336632e-07 1.2318421e-08 -2.2610539e-07 -128.69846 0 1301334 -128.69846 -128.69846 7.8762698e-09 -2.9766662e-08 4.8240549e-09 4.8571416e-08 -128.69846 0 Loop time of 1.0322 on 1 procs for 760 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.690914499 -128.698457694 -128.698457694 Force two-norm initial, final = 1.29469 1.73191e-10 Force max component initial, final = 1.26442 1.3607e-10 Final line search alpha, max atom move = 1 1.3607e-10 Iterations, force evaluations = 760 1520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79533 | 0.79533 | 0.79533 | 0.0 | 77.05 Neigh | 0.10465 | 0.10465 | 0.10465 | 0.0 | 10.14 Comm | 0.039205 | 0.039205 | 0.039205 | 0.0 | 3.80 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.02 Modify | 0.00069547 | 0.00069547 | 0.00069547 | 0.0 | 0.07 Other | | 0.09215 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48391 ave 48391 max 48391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48391 Ave neighs/atom = 417.164 Neighbor list builds = 122 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1301334 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1301334 -128.63029 -128.63029 129.01809 -28.794061 18.713086 397.13524 -128.63029 0 1301400 -128.63596 -128.63596 -1.1945308 -2.074581 -1.5795043 0.070493013 -128.63596 0 1301500 -128.63614 -128.63614 -0.024416448 1.6673173 -0.9843444 -0.75622226 -128.63614 0 1301600 -128.63614 -128.63614 0.68377496 1.5034584 1.0600961 -0.51222965 -128.63614 0 1301700 -128.63614 -128.63614 -0.14582395 -0.065144315 -0.22469678 -0.14763075 -128.63614 0 1301800 -128.63614 -128.63614 0.022062447 0.041384986 0.029608118 -0.0048057624 -128.63614 0 1301900 -128.63614 -128.63614 -0.0057213325 -0.033827895 -0.020403439 0.037067336 -128.63614 0 1302000 -128.63614 -128.63614 -0.0051434634 -0.0022839035 -0.082738193 0.069591706 -128.63614 0 1302100 -128.63614 -128.63614 4.7958153e-06 0.017607225 -0.012644907 -0.0049479299 -128.63614 0 1302200 -128.63614 -128.63614 0.0005094416 0.00062781804 0.00019315341 0.00070735334 -128.63614 0 1302274 -128.63614 -128.63614 -1.1592595e-05 -2.4190139e-05 1.3391437e-06 -1.1926789e-05 -128.63614 0 Loop time of 1.2398 on 1 procs for 940 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.630290264 -128.636140018 -128.636140018 Force two-norm initial, final = 1.13998 1.06858e-07 Force max component initial, final = 1.11311 6.7834e-08 Final line search alpha, max atom move = 1 6.7834e-08 Iterations, force evaluations = 940 1880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97424 | 0.97424 | 0.97424 | 0.0 | 78.58 Neigh | 0.10638 | 0.10638 | 0.10638 | 0.0 | 8.58 Comm | 0.045706 | 0.045706 | 0.045706 | 0.0 | 3.69 Output | 0.00020671 | 0.00020671 | 0.00020671 | 0.0 | 0.02 Modify | 0.00088096 | 0.00088096 | 0.00088096 | 0.0 | 0.07 Other | | 0.1124 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48303 ave 48303 max 48303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48303 Ave neighs/atom = 416.405 Neighbor list builds = 127 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1302274 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1302274 -128.57987 -128.57987 105.17437 -29.896341 15.872138 329.5473 -128.57987 0 1302300 -128.58352 -128.58352 -3.1347134 -6.833438 -2.5952373 0.024535229 -128.58352 0 1302400 -128.584 -128.584 12.107382 21.896285 4.6913085 9.7345521 -128.584 0 1302500 -128.58402 -128.58402 0.035704654 0.024035471 0.062537074 0.020541418 -128.58402 0 1302600 -128.58402 -128.58402 -0.036657114 -0.015758628 -0.053080428 -0.041132287 -128.58402 0 1302700 -128.58402 -128.58402 -0.001426819 -0.0024937669 -0.00060682939 -0.0011798606 -128.58402 0 1302800 -128.58402 -128.58402 7.2742107e-08 -1.0049553e-05 1.0968283e-05 -7.0050377e-07 -128.58402 0 1302900 -128.58402 -128.58402 4.0194665e-07 4.796908e-08 9.5173365e-07 2.0613721e-07 -128.58402 0 1302962 -128.58402 -128.58402 8.3510235e-09 3.9829358e-09 1.2828478e-08 8.2416569e-09 -128.58402 0 Loop time of 0.986584 on 1 procs for 688 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.579874746 -128.584018312 -128.584018312 Force two-norm initial, final = 0.947884 6.79683e-11 Force max component initial, final = 0.92406 3.59829e-11 Final line search alpha, max atom move = 1 3.59829e-11 Iterations, force evaluations = 688 1376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74005 | 0.74005 | 0.74005 | 0.0 | 75.01 Neigh | 0.11881 | 0.11881 | 0.11881 | 0.0 | 12.04 Comm | 0.038254 | 0.038254 | 0.038254 | 0.0 | 3.88 Output | 0.00013566 | 0.00013566 | 0.00013566 | 0.0 | 0.01 Modify | 0.00067282 | 0.00067282 | 0.00067282 | 0.0 | 0.07 Other | | 0.08867 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48303 ave 48303 max 48303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48303 Ave neighs/atom = 416.405 Neighbor list builds = 132 Dangerous builds = 86 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1302962 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1302962 -128.53943 -128.53943 85.546171 -24.733329 13.959796 267.41205 -128.53943 0 1303000 -128.54197 -128.54197 2.0040564 -0.50889277 3.8662779 2.6547841 -128.54197 0 1303100 -128.54215 -128.54215 -0.29524879 -0.0055490571 -0.73589783 -0.14429947 -128.54215 0 1303200 -128.54217 -128.54217 -0.22780526 -0.22806382 -0.26181348 -0.19353849 -128.54217 0 1303300 -128.54217 -128.54217 0.065836221 0.15968632 0.070737974 -0.032915628 -128.54217 0 1303400 -128.54217 -128.54217 0.1665514 0.038390369 0.28850767 0.17275616 -128.54217 0 1303500 -128.54217 -128.54217 0.00052516176 0.00025622947 0.00092197613 0.00039727968 -128.54217 0 1303600 -128.54217 -128.54217 0.0025695786 0.005926658 -0.00068838685 0.0024704646 -128.54217 0 1303700 -128.54217 -128.54217 -1.3993985e-05 -1.7365472e-05 -1.067734e-05 -1.3939143e-05 -128.54217 0 1303773 -128.54217 -128.54217 5.337807e-08 6.9581366e-08 3.0750441e-07 -2.1695157e-07 -128.54217 0 Loop time of 1.07098 on 1 procs for 811 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.539432463 -128.542166292 -128.542166292 Force two-norm initial, final = 0.769261 1.07469e-09 Force max component initial, final = 0.7501 8.62792e-10 Final line search alpha, max atom move = 1 8.62792e-10 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84219 | 0.84219 | 0.84219 | 0.0 | 78.64 Neigh | 0.090236 | 0.090236 | 0.090236 | 0.0 | 8.43 Comm | 0.039999 | 0.039999 | 0.039999 | 0.0 | 3.73 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.02 Modify | 0.00074315 | 0.00074315 | 0.00074315 | 0.0 | 0.07 Other | | 0.09763 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48255 ave 48255 max 48255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48255 Ave neighs/atom = 415.991 Neighbor list builds = 100 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1303773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1303773 -128.50881 -128.50881 63.617985 -20.328194 9.1688569 202.01329 -128.50881 0 1303800 -128.51022 -128.51022 28.201696 34.135673 -1.3920364 51.86145 -128.51022 0 1303900 -128.51039 -128.51039 0.23469771 0.070750504 0.29846706 0.33487558 -128.51039 0 1304000 -128.5104 -128.5104 -0.28308815 -0.11172719 0.12970217 -0.86723944 -128.5104 0 1304100 -128.5104 -128.5104 -0.059622937 -0.10275227 0.045079562 -0.1211961 -128.5104 0 1304200 -128.5104 -128.5104 0.0023081575 -0.0087755852 0.0080855438 0.0076145139 -128.5104 0 1304300 -128.5104 -128.5104 -0.00063760846 -0.00036574168 -0.00064200837 -0.00090507532 -128.5104 0 1304400 -128.5104 -128.5104 0.00025056741 0.0002270252 0.00048472982 3.9947229e-05 -128.5104 0 1304403 -128.5104 -128.5104 0.00061088918 0.00049999137 0.00089485817 0.00043781801 -128.5104 0 Loop time of 0.825575 on 1 procs for 630 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.50881399 -128.510400411 -128.510400411 Force two-norm initial, final = 0.58146 3.14e-06 Force max component initial, final = 0.566825 2.51138e-06 Final line search alpha, max atom move = 1 2.51138e-06 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64366 | 0.64366 | 0.64366 | 0.0 | 77.97 Neigh | 0.076581 | 0.076581 | 0.076581 | 0.0 | 9.28 Comm | 0.031142 | 0.031142 | 0.031142 | 0.0 | 3.77 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.02 Modify | 0.00054979 | 0.00054979 | 0.00054979 | 0.0 | 0.07 Other | | 0.07351 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48207 ave 48207 max 48207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48207 Ave neighs/atom = 415.578 Neighbor list builds = 89 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1304403 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1304403 -128.48775 -128.48775 43.061939 -15.722186 5.9126475 138.99536 -128.48775 0 1304500 -128.4885 -128.4885 -0.40602514 0.49819025 -2.1423333 0.42606762 -128.4885 0 1304600 -128.48851 -128.48851 0.0096235349 0.021479329 0.019266806 -0.01187553 -128.48851 0 1304700 -128.48851 -128.48851 0.099147723 0.1802341 -0.0050015868 0.12221065 -128.48851 0 1304800 -128.48851 -128.48851 -0.00208877 -0.0055492712 -0.0018841359 0.001167097 -128.48851 0 1304900 -128.48851 -128.48851 -0.00019798007 -0.0012798481 -0.00070591864 0.0013918266 -128.48851 0 1304939 -128.48851 -128.48851 0.00011264525 -0.0004049787 -5.7429881e-05 0.00080034433 -128.48851 0 Loop time of 0.734433 on 1 procs for 536 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.487745987 -128.488506231 -128.488506231 Force two-norm initial, final = 0.400512 2.70633e-06 Force max component initial, final = 0.390094 2.24618e-06 Final line search alpha, max atom move = 1 2.24618e-06 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57471 | 0.57471 | 0.57471 | 0.0 | 78.25 Neigh | 0.063318 | 0.063318 | 0.063318 | 0.0 | 8.62 Comm | 0.027542 | 0.027542 | 0.027542 | 0.0 | 3.75 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.02 Modify | 0.00050163 | 0.00050163 | 0.00050163 | 0.0 | 0.07 Other | | 0.06822 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48191 ave 48191 max 48191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48191 Ave neighs/atom = 415.44 Neighbor list builds = 76 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1304939 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1304939 -128.47599 -128.47599 26.194367 -5.3700777 4.3349201 79.618258 -128.47599 0 1305000 -128.47623 -128.47623 3.1002446 -0.81563345 4.7064829 5.4098843 -128.47623 0 1305100 -128.47624 -128.47624 0.013453547 0.042917945 -0.0037353606 0.0011780567 -128.47624 0 1305200 -128.47624 -128.47624 -0.18769584 -0.061277997 -0.028022973 -0.47378654 -128.47624 0 1305300 -128.47624 -128.47624 0.0022742284 0.0038655241 0.0029112225 4.5938619e-05 -128.47624 0 1305400 -128.47624 -128.47624 5.574358e-05 -0.00025991772 -0.00031497183 0.00074212029 -128.47624 0 1305500 -128.47624 -128.47624 2.3362262e-10 -1.4401924e-08 -4.4933113e-08 6.0035905e-08 -128.47624 0 1305572 -128.47624 -128.47624 3.1297029e-09 -7.9889258e-10 4.0605302e-09 6.1274712e-09 -128.47624 0 Loop time of 0.781051 on 1 procs for 633 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.475994298 -128.476239739 -128.476239739 Force two-norm initial, final = 0.228454 5.65709e-11 Force max component initial, final = 0.223486 1.71997e-11 Final line search alpha, max atom move = 1 1.71997e-11 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6451 | 0.6451 | 0.6451 | 0.0 | 82.59 Neigh | 0.033984 | 0.033984 | 0.033984 | 0.0 | 4.35 Comm | 0.027896 | 0.027896 | 0.027896 | 0.0 | 3.57 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.02 Modify | 0.00059032 | 0.00059032 | 0.00059032 | 0.0 | 0.08 Other | | 0.07335 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48215 ave 48215 max 48215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48215 Ave neighs/atom = 415.647 Neighbor list builds = 38 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1305572 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1305572 -128.47347 -128.47347 4.7117944 -2.1818631 0.50474863 15.812498 -128.47347 0 1305600 -128.47348 -128.47348 0.28700683 0.18265576 0.22164066 0.45672407 -128.47348 0 1305700 -128.47349 -128.47349 -0.05304317 0.037026557 -0.15263619 -0.043519876 -128.47349 0 1305800 -128.47349 -128.47349 -0.014028176 -0.086869538 0.036818078 0.007966933 -128.47349 0 1305900 -128.47349 -128.47349 0.02179636 0.031655386 0.045129507 -0.011395814 -128.47349 0 1306000 -128.47349 -128.47349 0.0017009982 0.0030138349 0.001721725 0.0003674347 -128.47349 0 1306100 -128.47349 -128.47349 3.6270888e-06 -1.8855595e-05 -1.3594446e-05 4.3331308e-05 -128.47349 0 1306196 -128.47349 -128.47349 3.555574e-07 -2.5372111e-06 2.0605656e-06 1.5433177e-06 -128.47349 0 Loop time of 0.745421 on 1 procs for 624 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.47347423 -128.473485865 -128.473485865 Force two-norm initial, final = 0.045853 1.021e-08 Force max component initial, final = 0.0443895 7.12271e-09 Final line search alpha, max atom move = 1 7.12271e-09 Iterations, force evaluations = 624 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63378 | 0.63378 | 0.63378 | 0.0 | 85.02 Neigh | 0.013245 | 0.013245 | 0.013245 | 0.0 | 1.78 Comm | 0.026449 | 0.026449 | 0.026449 | 0.0 | 3.55 Output | 0.00011039 | 0.00011039 | 0.00011039 | 0.0 | 0.01 Modify | 0.00053382 | 0.00053382 | 0.00053382 | 0.0 | 0.07 Other | | 0.0713 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48175 ave 48175 max 48175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48175 Ave neighs/atom = 415.302 Neighbor list builds = 16 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1306196 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1306196 -128.48015 -128.48015 -11.774461 5.7642905 -1.0712297 -40.016445 -128.48015 0 1306200 -128.48017 -128.48017 12.533933 23.191366 41.799372 -27.38894 -128.48017 0 1306300 -128.48021 -128.48021 0.061809907 0.078523678 0.051175673 0.05573037 -128.48021 0 1306400 -128.48021 -128.48021 0.019398209 0.045293353 -0.042302543 0.055203818 -128.48021 0 1306500 -128.48021 -128.48021 0.02931224 -0.0081032713 -0.027249598 0.12328959 -128.48021 0 1306600 -128.48021 -128.48021 0.00058258267 0.002347985 0.0017328243 -0.0023330613 -128.48021 0 1306700 -128.48021 -128.48021 4.3208769e-05 0.00030716174 -9.9613163e-05 -7.7922271e-05 -128.48021 0 1306800 -128.48021 -128.48021 1.4376595e-05 -8.6507743e-05 6.7039136e-05 6.259839e-05 -128.48021 0 1306900 -128.48021 -128.48021 7.6828226e-07 -7.7041269e-05 -5.6674169e-05 0.00013602029 -128.48021 0 1307000 -128.48021 -128.48021 -1.3651096e-09 2.0906857e-10 -4.2968422e-09 -7.555095e-12 -128.48021 0 1307100 -128.48021 -128.48021 -1.1127983e-09 9.966778e-09 -3.2664451e-09 -1.0038728e-08 -128.48021 0 1307106 -128.48021 -128.48021 -8.675217e-09 -5.9295846e-09 -1.3506035e-08 -6.5900313e-09 -128.48021 0 Loop time of 1.1236 on 1 procs for 910 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.480147062 -128.480214734 -128.480214734 Force two-norm initial, final = 0.115754 5.03424e-11 Force max component initial, final = 0.112338 3.79138e-11 Final line search alpha, max atom move = 1 3.79138e-11 Iterations, force evaluations = 910 1820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94075 | 0.94075 | 0.94075 | 0.0 | 83.73 Neigh | 0.034043 | 0.034043 | 0.034043 | 0.0 | 3.03 Comm | 0.039863 | 0.039863 | 0.039863 | 0.0 | 3.55 Output | 0.0001843 | 0.0001843 | 0.0001843 | 0.0 | 0.02 Modify | 0.00083923 | 0.00083923 | 0.00083923 | 0.0 | 0.07 Other | | 0.1079 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48231 ave 48231 max 48231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48231 Ave neighs/atom = 415.784 Neighbor list builds = 40 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1307106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1307106 -128.49607 -128.49607 -30.435378 10.837832 -4.4156376 -97.728329 -128.49607 0 1307200 -128.49646 -128.49646 2.397867 3.6028972 6.2425347 -2.6518309 -128.49646 0 1307300 -128.49647 -128.49647 -0.41742155 -0.57996968 -0.071221171 -0.60107378 -128.49647 0 1307400 -128.49647 -128.49647 0.0073909097 0.002232154 0.019074913 0.00086566243 -128.49647 0 1307500 -128.49647 -128.49647 0.0002591316 0.00023168011 0.00029614627 0.00024956842 -128.49647 0 1307600 -128.49647 -128.49647 1.1145255e-06 -5.6184441e-06 -1.2606528e-05 2.1568549e-05 -128.49647 0 1307700 -128.49647 -128.49647 2.1025738e-08 1.0718374e-07 -3.5063517e-08 -9.043007e-09 -128.49647 0 1307794 -128.49647 -128.49647 -7.8248989e-10 -1.9177652e-10 -1.1409193e-09 -1.0147738e-09 -128.49647 0 Loop time of 0.944569 on 1 procs for 688 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.496065097 -128.496467751 -128.496467751 Force two-norm initial, final = 0.281562 4.73066e-12 Force max component initial, final = 0.274339 3.2024e-12 Final line search alpha, max atom move = 1 3.2024e-12 Iterations, force evaluations = 688 1376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72647 | 0.72647 | 0.72647 | 0.0 | 76.91 Neigh | 0.097393 | 0.097393 | 0.097393 | 0.0 | 10.31 Comm | 0.035457 | 0.035457 | 0.035457 | 0.0 | 3.75 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.01 Modify | 0.00064039 | 0.00064039 | 0.00064039 | 0.0 | 0.07 Other | | 0.08448 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48263 ave 48263 max 48263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48263 Ave neighs/atom = 416.06 Neighbor list builds = 106 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1307794 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1307794 -128.52139 -128.52139 -48.026458 15.509731 -6.4826286 -153.10648 -128.52139 0 1307800 -128.52206 -128.52206 7.5730145 18.730264 16.261767 -12.272988 -128.52206 0 1307900 -128.52238 -128.52238 -2.0037198 -4.5028045 -4.1674537 2.6590989 -128.52238 0 1308000 -128.5224 -128.5224 -0.69038705 0.062389484 -0.67180741 -1.4617432 -128.5224 0 1308100 -128.5224 -128.5224 -0.0078290935 -0.052215251 0.045906964 -0.017178993 -128.5224 0 1308200 -128.5224 -128.5224 -0.016051804 -0.040527658 0.038060065 -0.045687819 -128.5224 0 1308300 -128.5224 -128.5224 -0.00054151607 0.00019658383 -0.0023518719 0.00053073985 -128.5224 0 1308400 -128.5224 -128.5224 -0.00014551193 -1.8109563e-05 -0.00021702243 -0.00020140379 -128.5224 0 1308500 -128.5224 -128.5224 -5.3672489e-07 -1.6024732e-07 -5.5332289e-07 -8.9660445e-07 -128.5224 0 1308581 -128.5224 -128.5224 7.1429753e-09 1.9492808e-09 5.8775041e-09 1.3602141e-08 -128.5224 0 Loop time of 1.07225 on 1 procs for 787 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.521391242 -128.522400058 -128.522400058 Force two-norm initial, final = 0.440637 4.64514e-11 Force max component initial, final = 0.429744 3.81789e-11 Final line search alpha, max atom move = 1 3.81789e-11 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81862 | 0.81862 | 0.81862 | 0.0 | 76.35 Neigh | 0.11781 | 0.11781 | 0.11781 | 0.0 | 10.99 Comm | 0.040837 | 0.040837 | 0.040837 | 0.0 | 3.81 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.01 Modify | 0.00070596 | 0.00070596 | 0.00070596 | 0.0 | 0.07 Other | | 0.09412 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48263 ave 48263 max 48263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48263 Ave neighs/atom = 416.06 Neighbor list builds = 135 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1308581 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1308581 -128.55637 -128.55637 -66.077872 18.331506 -9.4811073 -207.08401 -128.55637 0 1308600 -128.55798 -128.55798 -4.9990159 -5.373654 -3.3387338 -6.2846599 -128.55798 0 1308700 -128.55825 -128.55825 1.182226 0.7332339 0.77395571 2.0394884 -128.55825 0 1308800 -128.55825 -128.55825 0.051638971 -0.055097841 0.25893263 -0.048917879 -128.55825 0 1308900 -128.55825 -128.55825 -0.070754436 0.026711938 -0.34090645 0.1019312 -128.55825 0 1309000 -128.55825 -128.55825 -0.10729775 -0.23132485 -0.14163367 0.051065283 -128.55825 0 1309100 -128.55825 -128.55825 0.015311795 0.015495889 0.0087704087 0.021669088 -128.55825 0 1309200 -128.55825 -128.55825 0.003189422 0.0074831661 -0.0028674134 0.0049525132 -128.55825 0 1309300 -128.55825 -128.55825 -5.5468624e-06 0.00021404473 -0.00023818199 7.4966667e-06 -128.55825 0 1309400 -128.55825 -128.55825 -2.8266726e-08 -1.076401e-08 -1.5936913e-08 -5.8099254e-08 -128.55825 0 1309433 -128.55825 -128.55825 -5.3184407e-09 2.2286317e-08 2.3275729e-08 -6.1517368e-08 -128.55825 0 Loop time of 1.14362 on 1 procs for 852 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.556368667 -128.558253345 -128.558253345 Force two-norm initial, final = 0.595379 2.00555e-10 Force max component initial, final = 0.58114 1.72636e-10 Final line search alpha, max atom move = 1 1.72636e-10 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91504 | 0.91504 | 0.91504 | 0.0 | 80.01 Neigh | 0.078103 | 0.078103 | 0.078103 | 0.0 | 6.83 Comm | 0.041959 | 0.041959 | 0.041959 | 0.0 | 3.67 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.02 Modify | 0.00084376 | 0.00084376 | 0.00084376 | 0.0 | 0.07 Other | | 0.1075 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48335 ave 48335 max 48335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48335 Ave neighs/atom = 416.681 Neighbor list builds = 92 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1309433 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1309433 -128.60125 -128.60125 -82.643408 22.576177 -11.677489 -258.82891 -128.60125 0 1309500 -128.60417 -128.60417 0.23558376 0.89701328 -1.034309 0.84404698 -128.60417 0 1309600 -128.60426 -128.60426 -0.15719275 0.79314352 -1.8246766 0.55995487 -128.60426 0 1309700 -128.60426 -128.60426 -0.2018406 0.068508727 -0.12810578 -0.54592476 -128.60426 0 1309800 -128.60426 -128.60426 -0.12068131 -0.214833 -0.18729935 0.04008843 -128.60426 0 1309900 -128.60426 -128.60426 -0.038422247 -0.029881041 -0.016261555 -0.069124146 -128.60426 0 1310000 -128.60426 -128.60426 0.068751381 0.085852504 0.15450557 -0.034103925 -128.60426 0 1310100 -128.60426 -128.60426 0.053483529 0.049064626 0.10184312 0.0095428409 -128.60426 0 1310200 -128.60426 -128.60426 -0.0070517963 -0.0027613879 0.001245755 -0.019639756 -128.60426 0 1310300 -128.60426 -128.60426 -1.7433726e-05 -8.472671e-05 7.5822899e-06 2.4843242e-05 -128.60426 0 1310400 -128.60426 -128.60426 -1.7621566e-05 -1.5444632e-05 -2.1845818e-05 -1.5574246e-05 -128.60426 0 1310500 -128.60426 -128.60426 -1.4219924e-08 9.4394132e-09 1.8271834e-08 -7.037102e-08 -128.60426 0 1310581 -128.60426 -128.60426 -1.1504796e-09 2.1307297e-09 -3.5759913e-10 -5.2245694e-09 -128.60426 0 Loop time of 2.1611 on 1 procs for 1148 steps with 116 atoms 73.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.601248158 -128.604256963 -128.604256963 Force two-norm initial, final = 0.74404 2.41859e-11 Force max component initial, final = 0.726163 1.4658e-11 Final line search alpha, max atom move = 1 1.4658e-11 Iterations, force evaluations = 1148 2296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7941 | 1.7941 | 1.7941 | 0.0 | 83.02 Neigh | 0.084674 | 0.084674 | 0.084674 | 0.0 | 3.92 Comm | 0.083627 | 0.083627 | 0.083627 | 0.0 | 3.87 Output | 0.00027776 | 0.00027776 | 0.00027776 | 0.0 | 0.01 Modify | 0.0011816 | 0.0011816 | 0.0011816 | 0.0 | 0.05 Other | | 0.1973 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48351 ave 48351 max 48351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48351 Ave neighs/atom = 416.819 Neighbor list builds = 96 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1310581 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1310581 -128.65619 -128.65619 -101.18014 22.768443 -16.546685 -309.76217 -128.65619 0 1310600 -128.65982 -128.65982 -15.252308 0.350323 -3.686365 -42.420883 -128.65982 0 1310700 -128.66051 -128.66051 -0.75839175 -1.1742586 -0.80299025 -0.29792638 -128.66051 0 1310800 -128.66055 -128.66055 -0.14525912 -0.20046993 -0.21787655 -0.017430866 -128.66055 0 1310900 -128.66055 -128.66055 -0.33256152 -0.64636124 -0.22900873 -0.12231459 -128.66055 0 1311000 -128.66056 -128.66056 0.084928551 0.18887373 -0.0037779943 0.06968992 -128.66056 0 1311100 -128.66056 -128.66056 -0.018914258 0.022237967 -0.26497018 0.18598944 -128.66056 0 1311200 -128.66056 -128.66056 0.017099717 -0.022016545 -0.031850058 0.10516575 -128.66056 0 1311300 -128.66056 -128.66056 -0.043699968 0.045754469 -0.10574022 -0.071114156 -128.66056 0 1311400 -128.66056 -128.66056 -0.0008239722 -0.0011118458 -0.00054535193 -0.0008147189 -128.66056 0 1311444 -128.66056 -128.66056 -1.7947667e-05 0.00015495475 -0.00026221506 5.34173e-05 -128.66056 0 Loop time of 1.8008 on 1 procs for 863 steps with 116 atoms 74.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.656185901 -128.660555639 -128.660555639 Force two-norm initial, final = 0.889656 9.20704e-07 Force max component initial, final = 0.868778 7.35169e-07 Final line search alpha, max atom move = 1 7.35169e-07 Iterations, force evaluations = 863 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3989 | 1.3989 | 1.3989 | 0.0 | 77.68 Neigh | 0.17266 | 0.17266 | 0.17266 | 0.0 | 9.59 Comm | 0.099401 | 0.099401 | 0.099401 | 0.0 | 5.52 Output | 0.00023794 | 0.00023794 | 0.00023794 | 0.0 | 0.01 Modify | 0.00096488 | 0.00096488 | 0.00096488 | 0.0 | 0.05 Other | | 0.1286 | | | 7.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48375 ave 48375 max 48375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48375 Ave neighs/atom = 417.026 Neighbor list builds = 166 Dangerous builds = 115 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1311444 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1311444 -128.72104 -128.72104 -116.24617 24.069038 -17.340002 -355.46755 -128.72104 0 1311500 -128.72662 -128.72662 7.2181643 12.599192 4.5003392 4.5549615 -128.72662 0 1311600 -128.72686 -128.72686 1.1541164 0.00717875 2.3871357 1.0680348 -128.72686 0 1311700 -128.72687 -128.72687 -0.12753812 -0.10374517 -0.088327844 -0.19054136 -128.72687 0 1311800 -128.72687 -128.72687 -0.088397381 -0.044806718 0.44594102 -0.66632644 -128.72687 0 1311900 -128.72687 -128.72687 0.040860321 0.046674584 0.054271414 0.021634966 -128.72687 0 1312000 -128.72687 -128.72687 -0.0016111296 -0.0012620057 -0.0023362684 -0.0012351148 -128.72687 0 1312100 -128.72687 -128.72687 0.0039031859 0.0031699633 0.0040496641 0.0044899303 -128.72687 0 1312200 -128.72687 -128.72687 0.0013447204 0.0012032816 0.0021009208 0.00072995883 -128.72687 0 1312300 -128.72687 -128.72687 8.0865321e-07 -1.9779331e-06 4.7137667e-07 3.932516e-06 -128.72687 0 1312400 -128.72687 -128.72687 2.5554886e-06 1.4229815e-06 -3.8281795e-07 6.6263024e-06 -128.72687 0 1312500 -128.72687 -128.72687 1.4765093e-08 1.6574046e-08 1.437772e-08 1.3343513e-08 -128.72687 0 1312600 -128.72687 -128.72687 -1.6701955e-09 3.2914899e-09 -4.9065621e-09 -3.3955143e-09 -128.72687 0 1312649 -128.72687 -128.72687 -1.3174803e-09 1.712508e-09 -2.0344036e-09 -3.6305453e-09 -128.72687 0 Loop time of 2.3965 on 1 procs for 1205 steps with 116 atoms 77.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.721035919 -128.726869378 -128.726869378 Force two-norm initial, final = 1.02008 1.38105e-11 Force max component initial, final = 0.996576 1.01787e-11 Final line search alpha, max atom move = 1 1.01787e-11 Iterations, force evaluations = 1205 2409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9486 | 1.9486 | 1.9486 | 0.0 | 81.31 Neigh | 0.16589 | 0.16589 | 0.16589 | 0.0 | 6.92 Comm | 0.087244 | 0.087244 | 0.087244 | 0.0 | 3.64 Output | 0.00029278 | 0.00029278 | 0.00029278 | 0.0 | 0.01 Modify | 0.0013087 | 0.0013087 | 0.0013087 | 0.0 | 0.05 Other | | 0.1932 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48389 ave 48389 max 48389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48389 Ave neighs/atom = 417.147 Neighbor list builds = 133 Dangerous builds = 96 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1312649 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1312649 -128.79483 -128.79483 -127.33969 22.841883 -16.673696 -388.18725 -128.79483 0 1312700 -128.80148 -128.80148 15.574831 37.002287 -2.2380942 11.9603 -128.80148 0 1312800 -128.80196 -128.80196 -1.6338041 6.4180427 -7.8184633 -3.5009917 -128.80196 0 1312900 -128.802 -128.802 -0.87938086 -1.4845394 -0.86581612 -0.28778703 -128.802 0 1313000 -128.802 -128.802 -0.047847321 -0.092833212 -0.081368182 0.030659431 -128.802 0 1313100 -128.802 -128.802 -0.029253681 -0.014487477 0.043551201 -0.11682477 -128.802 0 1313200 -128.802 -128.802 -0.12356168 -0.096053154 0.11312761 -0.3877595 -128.802 0 1313300 -128.802 -128.802 0.02759317 -0.11120828 0.12800561 0.065982176 -128.802 0 1313400 -128.802 -128.802 0.0004940701 -0.020277472 -0.0062999437 0.028059626 -128.802 0 1313500 -128.802 -128.802 -0.00038970428 -0.0012121677 0.00018766277 -0.00014460787 -128.802 0 1313600 -128.802 -128.802 -0.00072988778 0.00010030972 -0.00077542467 -0.0015145484 -128.802 0 1313683 -128.802 -128.802 5.654113e-05 0.00029329886 0.0002436339 -0.00036730937 -128.802 0 Loop time of 2.55983 on 1 procs for 1034 steps with 116 atoms 63.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.794832304 -128.801998813 -128.801998813 Force two-norm initial, final = 1.11335 1.55882e-06 Force max component initial, final = 1.08782 1.02935e-06 Final line search alpha, max atom move = 1 1.02935e-06 Iterations, force evaluations = 1034 2068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8523 | 1.8523 | 1.8523 | 0.0 | 72.36 Neigh | 0.36502 | 0.36502 | 0.36502 | 0.0 | 14.26 Comm | 0.111 | 0.111 | 0.111 | 0.0 | 4.34 Output | 0.00028133 | 0.00028133 | 0.00028133 | 0.0 | 0.01 Modify | 0.0011344 | 0.0011344 | 0.0011344 | 0.0 | 0.04 Other | | 0.2301 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48405 ave 48405 max 48405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48405 Ave neighs/atom = 417.284 Neighbor list builds = 192 Dangerous builds = 116 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1313683 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1313683 -128.87513 -128.87513 -133.7857 18.704092 -15.666755 -404.39442 -128.87513 0 1313700 -128.88196 -128.88196 -4.1220094 -4.1361484 -3.1271081 -5.1027717 -128.88196 0 1313800 -128.88307 -128.88307 0.93009325 0.95834925 0.69764622 1.1342843 -128.88307 0 1313900 -128.88316 -128.88316 -0.32728299 -1.9698149 2.3030321 -1.3150662 -128.88316 0 1314000 -128.88316 -128.88316 0.8215398 1.2145994 1.2384094 0.011610538 -128.88316 0 1314100 -128.88316 -128.88316 0.018963305 -0.041403149 0.15646301 -0.058169941 -128.88316 0 1314200 -128.88316 -128.88316 0.0007473022 0.001379827 0.0088887129 -0.0080266334 -128.88316 0 1314300 -128.88316 -128.88316 -0.00018580005 -0.0017189406 0.0039387456 -0.0027772052 -128.88316 0 1314371 -128.88316 -128.88316 -7.8884109e-05 -0.00010771351 -6.8746353e-06 -0.00012206418 -128.88316 0 Loop time of 2.20331 on 1 procs for 688 steps with 116 atoms 51.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.875128039 -128.88316102 -128.88316102 Force two-norm initial, final = 1.15932 6.32654e-07 Force max component initial, final = 1.1327 3.41916e-07 Final line search alpha, max atom move = 1 3.41916e-07 Iterations, force evaluations = 688 1376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5599 | 1.5599 | 1.5599 | 0.0 | 70.80 Neigh | 0.37021 | 0.37021 | 0.37021 | 0.0 | 16.80 Comm | 0.061766 | 0.061766 | 0.061766 | 0.0 | 2.80 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.01 Modify | 0.00076413 | 0.00076413 | 0.00076413 | 0.0 | 0.03 Other | | 0.2105 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48437 ave 48437 max 48437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48437 Ave neighs/atom = 417.56 Neighbor list builds = 165 Dangerous builds = 105 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1314371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1314371 -128.95707 -128.95707 -135.13264 8.9621763 -13.384704 -400.97538 -128.95707 0 1314400 -128.96429 -128.96429 8.0280888 14.439985 -0.34411966 9.9884006 -128.96429 0 1314500 -128.96502 -128.96502 -0.2134325 -11.397086 2.5280254 8.2287627 -128.96502 0 1314600 -128.96505 -128.96505 -0.079945346 1.0087069 0.58614147 -1.8346844 -128.96505 0 1314700 -128.96505 -128.96505 -0.31437484 0.0042812041 -0.94457745 -0.0028282731 -128.96505 0 1314800 -128.96505 -128.96505 -0.0043145726 -0.00054519531 -0.010203783 -0.0021947397 -128.96505 0 1314900 -128.96505 -128.96505 0.0024763439 0.0041074137 0.016155661 -0.012834043 -128.96505 0 1314989 -128.96505 -128.96505 4.2155366e-05 0.00021644917 -9.3765537e-05 3.7824637e-06 -128.96505 0 Loop time of 1.62186 on 1 procs for 618 steps with 116 atoms 60.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.957067594 -128.965047049 -128.965047049 Force two-norm initial, final = 1.14831 1.36995e-06 Force max component initial, final = 1.12257 6.05602e-07 Final line search alpha, max atom move = 1 6.05602e-07 Iterations, force evaluations = 618 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1559 | 1.1559 | 1.1559 | 0.0 | 71.27 Neigh | 0.3079 | 0.3079 | 0.3079 | 0.0 | 18.98 Comm | 0.039873 | 0.039873 | 0.039873 | 0.0 | 2.46 Output | 0.00017142 | 0.00017142 | 0.00017142 | 0.0 | 0.01 Modify | 0.00067401 | 0.00067401 | 0.00067401 | 0.0 | 0.04 Other | | 0.1174 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48437 ave 48437 max 48437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48437 Ave neighs/atom = 417.56 Neighbor list builds = 145 Dangerous builds = 102 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1314989 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1314989 -129.03274 -129.03274 -120.29954 -1.2093163 -4.2141131 -355.47518 -129.03274 0 1315000 -129.03787 -129.03787 -12.843441 16.366707 -35.961275 -18.935755 -129.03787 0 1315100 -129.03909 -129.03909 0.86985976 1.6107787 -2.9524511 3.9512517 -129.03909 0 1315200 -129.03914 -129.03914 -0.098786105 -0.10009618 -0.0058387837 -0.19042335 -129.03914 0 1315300 -129.03914 -129.03914 0.26014284 0.30676591 -0.11306669 0.58672929 -129.03914 0 1315400 -129.03914 -129.03914 0.036770527 0.023296179 0.051491019 0.035524384 -129.03914 0 1315500 -129.03914 -129.03914 0.008817843 0.0069512303 0.0096498316 0.0098524671 -129.03914 0 1315600 -129.03914 -129.03914 0.00053382697 0.0004653232 0.00052696494 0.00060919277 -129.03914 0 1315700 -129.03914 -129.03914 3.1271059e-05 1.3725615e-05 4.6797861e-05 3.3289703e-05 -129.03914 0 1315800 -129.03914 -129.03914 -7.0085148e-09 -4.2450836e-08 3.178563e-08 -1.0360338e-08 -129.03914 0 1315874 -129.03914 -129.03914 -1.9633275e-08 5.6102923e-09 -2.1613453e-08 -4.2896663e-08 -129.03914 0 Loop time of 1.53086 on 1 procs for 885 steps with 116 atoms 88.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.032737929 -129.039136707 -129.039136707 Force two-norm initial, final = 1.01774 1.35424e-10 Force max component initial, final = 0.994709 1.20045e-10 Final line search alpha, max atom move = 1 1.20045e-10 Iterations, force evaluations = 885 1770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1456 | 1.1456 | 1.1456 | 0.0 | 74.83 Neigh | 0.16492 | 0.16492 | 0.16492 | 0.0 | 10.77 Comm | 0.068774 | 0.068774 | 0.068774 | 0.0 | 4.49 Output | 0.00021029 | 0.00021029 | 0.00021029 | 0.0 | 0.01 Modify | 0.00092697 | 0.00092697 | 0.00092697 | 0.0 | 0.06 Other | | 0.1504 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48507 ave 48507 max 48507 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48507 Ave neighs/atom = 418.164 Neighbor list builds = 148 Dangerous builds = 102 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1315874 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1315874 -129.09079 -129.09079 -90.369961 -13.491388 6.7286302 -264.34712 -129.09079 0 1315900 -129.09393 -129.09393 -17.496218 -21.66296 0.073260194 -30.898954 -129.09393 0 1316000 -129.09427 -129.09427 -6.4917391 -9.3829632 -8.9866096 -1.1056445 -129.09427 0 1316100 -129.09429 -129.09429 0.056210683 0.16917734 0.25520983 -0.25575512 -129.09429 0 1316200 -129.09429 -129.09429 -0.529401 0.33657101 -1.1779216 -0.74685243 -129.09429 0 1316300 -129.09429 -129.09429 -0.01575362 -0.10541391 0.16164368 -0.10349063 -129.09429 0 1316400 -129.09429 -129.09429 0.0055955797 0.0094489214 0.0018854287 0.0054523888 -129.09429 0 1316500 -129.09429 -129.09429 -3.1892506e-05 -4.9046486e-05 -3.8397397e-05 -8.2336329e-06 -129.09429 0 1316559 -129.09429 -129.09429 -5.7835858e-07 -4.6471211e-06 -2.6801012e-06 5.5921465e-06 -129.09429 0 Loop time of 2.23989 on 1 procs for 685 steps with 116 atoms 53.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.090793309 -129.09428923 -129.09428923 Force two-norm initial, final = 0.758127 2.73686e-08 Force max component initial, final = 0.739402 1.56429e-08 Final line search alpha, max atom move = 1 1.56429e-08 Iterations, force evaluations = 685 1370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.692 | 1.692 | 1.692 | 0.0 | 75.54 Neigh | 0.28352 | 0.28352 | 0.28352 | 0.0 | 12.66 Comm | 0.063399 | 0.063399 | 0.063399 | 0.0 | 2.83 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.01 Modify | 0.00078106 | 0.00078106 | 0.00078106 | 0.0 | 0.03 Other | | 0.2001 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48561 ave 48561 max 48561 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48561 Ave neighs/atom = 418.629 Neighbor list builds = 170 Dangerous builds = 115 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1316559 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1316559 -129.11915 -129.11915 -44.689181 -29.498301 20.860142 -125.42938 -129.11915 0 1316600 -129.11985 -129.11985 -4.4698139 -4.13088 -1.7381679 -7.5403938 -129.11985 0 1316700 -129.11991 -129.11991 1.9533563 3.6598813 1.4299218 0.77026581 -129.11991 0 1316800 -129.11991 -129.11991 0.126269 0.14469279 0.14548811 0.08862609 -129.11991 0 1316900 -129.11991 -129.11991 0.0033772507 -0.0095826973 -0.01404972 0.033764169 -129.11991 0 1317000 -129.11991 -129.11991 0.044406317 0.044197776 0.041754233 0.047266942 -129.11991 0 1317100 -129.11991 -129.11991 0.003262019 0.0049977526 -0.0020784291 0.0068667334 -129.11991 0 1317200 -129.11991 -129.11991 -0.00083300976 0.0011962088 -0.004447651 0.00075241295 -129.11991 0 1317300 -129.11991 -129.11991 2.8968597e-05 -0.00022990468 5.7928623e-05 0.00025888185 -129.11991 0 1317400 -129.11991 -129.11991 1.1916761e-07 -9.5748732e-08 1.3529065e-06 -8.9965493e-07 -129.11991 0 1317500 -129.11991 -129.11991 2.7056922e-08 -1.0893261e-08 4.1991719e-08 5.0072307e-08 -129.11991 0 1317542 -129.11991 -129.11991 -4.4222104e-09 3.7658497e-11 -6.2168834e-09 -7.0874063e-09 -129.11991 0 Loop time of 2.38238 on 1 procs for 983 steps with 116 atoms 63.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.11915411 -129.119913397 -129.119913397 Force two-norm initial, final = 0.373063 2.64684e-11 Force max component initial, final = 0.350735 1.98189e-11 Final line search alpha, max atom move = 1 1.98189e-11 Iterations, force evaluations = 983 1966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8444 | 1.8444 | 1.8444 | 0.0 | 77.42 Neigh | 0.22163 | 0.22163 | 0.22163 | 0.0 | 9.30 Comm | 0.066141 | 0.066141 | 0.066141 | 0.0 | 2.78 Output | 0.0003202 | 0.0003202 | 0.0003202 | 0.0 | 0.01 Modify | 0.0010998 | 0.0010998 | 0.0010998 | 0.0 | 0.05 Other | | 0.2488 | | | 10.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48529 ave 48529 max 48529 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48529 Ave neighs/atom = 418.353 Neighbor list builds = 102 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1317542 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1317542 -129.11176 -129.11176 12.125826 -43.899184 38.884356 41.392306 -129.11176 0 1317600 -129.11185 -129.11185 -0.21894184 -0.011057015 -0.24676734 -0.39900115 -129.11185 0 1317700 -129.11186 -129.11186 -0.33423119 -0.19426103 -0.45047063 -0.3579619 -129.11186 0 1317800 -129.11186 -129.11186 -0.0024416591 -0.0087386603 -0.048823893 0.050237575 -129.11186 0 1317900 -129.11186 -129.11186 -0.00066830517 0.0022989868 -0.0033484995 -0.00095540279 -129.11186 0 1318000 -129.11186 -129.11186 -1.0628983e-06 -1.2719114e-06 -1.4076626e-06 -5.0912106e-07 -129.11186 0 1318100 -129.11186 -129.11186 2.9567302e-08 1.1205114e-08 2.9719593e-08 4.7777199e-08 -129.11186 0 1318110 -129.11186 -129.11186 2.4967961e-09 2.5756857e-09 7.7577636e-09 -2.8430609e-09 -129.11186 0 Loop time of 0.846776 on 1 procs for 568 steps with 116 atoms 95.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.111763752 -129.111858477 -129.111858477 Force two-norm initial, final = 0.202426 2.68684e-11 Force max component initial, final = 0.122737 2.16888e-11 Final line search alpha, max atom move = 1 2.16888e-11 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69161 | 0.69161 | 0.69161 | 0.0 | 81.68 Neigh | 0.037909 | 0.037909 | 0.037909 | 0.0 | 4.48 Comm | 0.031898 | 0.031898 | 0.031898 | 0.0 | 3.77 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.02 Modify | 0.00060225 | 0.00060225 | 0.00060225 | 0.0 | 0.07 Other | | 0.08463 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48497 ave 48497 max 48497 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48497 Ave neighs/atom = 418.078 Neighbor list builds = 36 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1318110 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1318110 -129.07307 -129.07307 66.373136 -51.900978 52.184044 198.83634 -129.07307 0 1318200 -129.0748 -129.0748 -0.8844407 0.26803443 -2.8038856 -0.11747098 -129.0748 0 1318300 -129.07482 -129.07482 0.019513256 -0.055245195 0.018208993 0.095575972 -129.07482 0 1318400 -129.07482 -129.07482 -0.22763708 -0.077134543 -0.21743539 -0.38834132 -129.07482 0 1318500 -129.07482 -129.07482 0.017410063 -0.005826387 -0.015547365 0.073603939 -129.07482 0 1318600 -129.07482 -129.07482 0.021318776 -0.059025434 0.031726423 0.091255338 -129.07482 0 1318700 -129.07482 -129.07482 -0.03430061 -0.042771517 0.011792053 -0.071922367 -129.07482 0 1318800 -129.07482 -129.07482 0.0072778852 0.042651 -0.024997164 0.0041798194 -129.07482 0 1318900 -129.07482 -129.07482 0.00021688789 0.0002269713 0.00021230967 0.0002113827 -129.07482 0 1318947 -129.07482 -129.07482 -6.7628754e-07 -3.3958525e-06 -4.3774002e-07 1.8047299e-06 -129.07482 0 Loop time of 2.59337 on 1 procs for 837 steps with 116 atoms 51.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.073069825 -129.074821508 -129.074821508 Force two-norm initial, final = 0.605348 8.88768e-08 Force max component initial, final = 0.555945 2.33952e-08 Final line search alpha, max atom move = 1 2.33952e-08 Iterations, force evaluations = 837 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.115 | 2.115 | 2.115 | 0.0 | 81.55 Neigh | 0.17237 | 0.17237 | 0.17237 | 0.0 | 6.65 Comm | 0.076921 | 0.076921 | 0.076921 | 0.0 | 2.97 Output | 0.00019526 | 0.00019526 | 0.00019526 | 0.0 | 0.01 Modify | 0.0010152 | 0.0010152 | 0.0010152 | 0.0 | 0.04 Other | | 0.2279 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48481 ave 48481 max 48481 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48481 Ave neighs/atom = 417.94 Neighbor list builds = 84 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1318947 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1318947 -129.01518 -129.01518 105.53427 -54.389843 59.7669 311.22576 -129.01518 0 1319000 -129.01899 -129.01899 -2.5562088 -1.7087032 -3.6482462 -2.311677 -129.01899 0 1319100 -129.01918 -129.01918 0.2146956 -5.3825575 2.8193998 3.2072445 -129.01918 0 1319200 -129.01919 -129.01919 -0.38724613 0.064292255 -0.38762824 -0.8384024 -129.01919 0 1319300 -129.01919 -129.01919 1.22455 1.0903781 2.1075704 0.47570146 -129.01919 0 1319400 -129.01919 -129.01919 -0.011506051 -0.037691057 -0.011741577 0.014914481 -129.01919 0 1319500 -129.01919 -129.01919 -0.0061395384 0.054615936 0.064288787 -0.13732334 -129.01919 0 1319600 -129.01919 -129.01919 -0.00203962 0.024540387 -0.020109559 -0.010549688 -129.01919 0 1319700 -129.01919 -129.01919 0.025708852 0.016099864 0.04167954 0.019347151 -129.01919 0 1319800 -129.01919 -129.01919 -0.0035368206 -0.002548239 -0.010179687 0.0021174639 -129.01919 0 1319900 -129.01919 -129.01919 -0.0012669596 -0.0086187132 0.0072291479 -0.0024113133 -129.01919 0 1320000 -129.01919 -129.01919 0.00051944152 -0.00017361437 0.0020749049 -0.00034296593 -129.01919 0 1320100 -129.01919 -129.01919 1.686167e-08 -1.1391546e-06 1.2817442e-06 -9.2004579e-08 -129.01919 0 1320200 -129.01919 -129.01919 7.027359e-10 -8.1602745e-11 -8.5536649e-10 3.0451769e-09 -129.01919 0 1320226 -129.01919 -129.01919 -3.929517e-09 -5.8164137e-09 -4.9737308e-09 -9.9840652e-10 -129.01919 0 Loop time of 3.16716 on 1 procs for 1279 steps with 116 atoms 68.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.015179657 -129.019187513 -129.019187513 Force two-norm initial, final = 0.918766 2.50935e-11 Force max component initial, final = 0.870351 1.62734e-11 Final line search alpha, max atom move = 1 1.62734e-11 Iterations, force evaluations = 1279 2558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4837 | 2.4837 | 2.4837 | 0.0 | 78.42 Neigh | 0.26714 | 0.26714 | 0.26714 | 0.0 | 8.43 Comm | 0.080286 | 0.080286 | 0.080286 | 0.0 | 2.53 Output | 0.00032949 | 0.00032949 | 0.00032949 | 0.0 | 0.01 Modify | 0.0016301 | 0.0016301 | 0.0016301 | 0.0 | 0.05 Other | | 0.3341 | | | 10.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48411 ave 48411 max 48411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48411 Ave neighs/atom = 417.336 Neighbor list builds = 116 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1320226 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1320226 -128.95065 -128.95065 121.06012 -54.966564 59.687883 358.45905 -128.95065 0 1320300 -128.95573 -128.95573 22.940878 23.851883 19.008423 25.962327 -128.95573 0 1320400 -128.95589 -128.95589 2.5770722 2.6017011 2.0044119 3.1251035 -128.95589 0 1320500 -128.95589 -128.95589 0.15777216 -0.05120722 0.2094739 0.31504979 -128.95589 0 1320600 -128.95589 -128.95589 -0.090338406 -0.11874887 -0.052625949 -0.099640404 -128.95589 0 1320700 -128.95589 -128.95589 0.00058727275 0.00020928736 0.00080252278 0.00075000811 -128.95589 0 1320725 -128.95589 -128.95589 -0.0047861461 -0.0028827379 -0.0010457736 -0.010429927 -128.95589 0 Loop time of 1.01736 on 1 procs for 499 steps with 116 atoms 78.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.950652408 -128.955892546 -128.955892546 Force two-norm initial, final = 1.05093 3.06987e-05 Force max component initial, final = 1.00274 2.91745e-05 Final line search alpha, max atom move = 1 2.91745e-05 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75347 | 0.75347 | 0.75347 | 0.0 | 74.06 Neigh | 0.15429 | 0.15429 | 0.15429 | 0.0 | 15.17 Comm | 0.032158 | 0.032158 | 0.032158 | 0.0 | 3.16 Output | 0.00013232 | 0.00013232 | 0.00013232 | 0.0 | 0.01 Modify | 0.00053167 | 0.00053167 | 0.00053167 | 0.0 | 0.05 Other | | 0.07678 | | | 7.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48403 ave 48403 max 48403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48403 Ave neighs/atom = 417.267 Neighbor list builds = 124 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1320725 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1320725 -128.88769 -128.88769 123.31505 -49.641403 55.148728 364.43784 -128.88769 0 1320800 -128.89289 -128.89289 -25.079246 -27.885441 -20.910643 -26.441655 -128.89289 0 1320900 -128.89298 -128.89298 0.1482711 0.19325316 0.19380881 0.057751322 -128.89298 0 1321000 -128.89298 -128.89298 0.48139828 1.1377708 0.82826728 -0.52184328 -128.89298 0 1321100 -128.89298 -128.89298 -2.0035889e-05 -0.093489965 0.11298896 -0.019559104 -128.89298 0 1321185 -128.89298 -128.89298 -4.5166893e-05 -0.00066185962 -7.5959701e-05 0.00060231864 -128.89298 0 Loop time of 0.96462 on 1 procs for 460 steps with 116 atoms 78.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.887690603 -128.892981224 -128.892981224 Force two-norm initial, final = 1.06334 3.38683e-06 Force max component initial, final = 1.01983 1.85303e-06 Final line search alpha, max atom move = 1 1.85303e-06 Iterations, force evaluations = 460 920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68755 | 0.68755 | 0.68755 | 0.0 | 71.28 Neigh | 0.16701 | 0.16701 | 0.16701 | 0.0 | 17.31 Comm | 0.042639 | 0.042639 | 0.042639 | 0.0 | 4.42 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.01 Modify | 0.00046015 | 0.00046015 | 0.00046015 | 0.0 | 0.05 Other | | 0.06688 | | | 6.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48395 ave 48395 max 48395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48395 Ave neighs/atom = 417.198 Neighbor list builds = 132 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1321185 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1321185 -128.8312 -128.8312 111.67714 -46.760658 47.349108 334.44298 -128.8312 0 1321200 -128.8348 -128.8348 16.572375 -59.229687 65.117768 43.829043 -128.8348 0 1321300 -128.83561 -128.83561 -1.6947822 -2.0203751 -1.0805618 -1.9834097 -128.83561 0 1321400 -128.83564 -128.83564 0.61138978 0.44557132 -0.0059045321 1.3945025 -128.83564 0 1321500 -128.83564 -128.83564 -0.035417747 -0.011275191 -0.093467376 -0.0015106759 -128.83564 0 1321600 -128.83564 -128.83564 0.0084382307 0.019708783 -0.033491531 0.03909744 -128.83564 0 1321700 -128.83564 -128.83564 0.00030225865 0.00048872824 0.00035163141 6.6416313e-05 -128.83564 0 1321800 -128.83564 -128.83564 8.2236545e-07 8.6388888e-07 1.1805552e-06 4.2265226e-07 -128.83564 0 1321869 -128.83564 -128.83564 -1.4271206e-08 -1.2152163e-08 -9.3516907e-09 -2.1309764e-08 -128.83564 0 Loop time of 1.56834 on 1 procs for 684 steps with 116 atoms 67.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.831198652 -128.835637628 -128.835637628 Force two-norm initial, final = 0.975092 8.99489e-11 Force max component initial, final = 0.936243 5.96525e-11 Final line search alpha, max atom move = 1 5.96525e-11 Iterations, force evaluations = 684 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0926 | 1.0926 | 1.0926 | 0.0 | 69.66 Neigh | 0.21685 | 0.21685 | 0.21685 | 0.0 | 13.83 Comm | 0.10624 | 0.10624 | 0.10624 | 0.0 | 6.77 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.01 Modify | 0.00076365 | 0.00076365 | 0.00076365 | 0.0 | 0.05 Other | | 0.1518 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48323 ave 48323 max 48323 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48323 Ave neighs/atom = 416.578 Neighbor list builds = 125 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1321869 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1321869 -128.78328 -128.78328 97.103616 -36.861238 39.658202 288.51388 -128.78328 0 1321900 -128.78628 -128.78628 5.9228263 -18.732007 13.530729 22.969756 -128.78628 0 1322000 -128.78657 -128.78657 -1.6623061 -2.6723457 -2.0291077 -0.2854648 -128.78657 0 1322100 -128.78658 -128.78658 -0.18999242 -0.095308078 -0.095143556 -0.37952563 -128.78658 0 1322200 -128.78658 -128.78658 0.17433038 0.116042 0.067905953 0.33904319 -128.78658 0 1322300 -128.78658 -128.78658 0.00014891275 0.00026257911 0.00032011142 -0.00013595229 -128.78658 0 1322400 -128.78658 -128.78658 0.0001219301 0.00089105677 -9.3873148e-05 -0.00043139331 -128.78658 0 1322500 -128.78658 -128.78658 -5.821547e-08 1.9348673e-08 -1.0430854e-08 -1.8356423e-07 -128.78658 0 1322547 -128.78658 -128.78658 1.6832388e-07 1.4416514e-07 1.9951636e-07 1.6129016e-07 -128.78658 0 Loop time of 1.26893 on 1 procs for 678 steps with 116 atoms 82.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.783277111 -128.786576254 -128.786576254 Force two-norm initial, final = 0.839394 8.27207e-10 Force max component initial, final = 0.807947 5.58872e-10 Final line search alpha, max atom move = 1 5.58872e-10 Iterations, force evaluations = 678 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98265 | 0.98265 | 0.98265 | 0.0 | 77.44 Neigh | 0.11437 | 0.11437 | 0.11437 | 0.0 | 9.01 Comm | 0.060331 | 0.060331 | 0.060331 | 0.0 | 4.75 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.01 Modify | 0.00071955 | 0.00071955 | 0.00071955 | 0.0 | 0.06 Other | | 0.1107 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7447 ave 7447 max 7447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48313 ave 48313 max 48313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48313 Ave neighs/atom = 416.491 Neighbor list builds = 116 Dangerous builds = 81 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1322547 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1322547 -128.74506 -128.74506 76.883445 -31.587128 30.556273 231.68119 -128.74506 0 1322600 -128.74707 -128.74707 -11.709298 -9.9939085 -10.349882 -14.784103 -128.74707 0 1322700 -128.7472 -128.7472 0.44400496 -0.81011921 4.3816334 -2.2394993 -128.7472 0 1322800 -128.7472 -128.7472 -0.49760635 -0.19735198 -0.51042814 -0.78503893 -128.7472 0 1322900 -128.7472 -128.7472 0.0091513749 -0.70028908 -0.205134 0.9328772 -128.7472 0 1323000 -128.7472 -128.7472 0.0038673343 0.0026782257 0.0049010025 0.0040227749 -128.7472 0 1323100 -128.7472 -128.7472 4.4476182e-06 -0.00027902924 0.00025868395 3.3688142e-05 -128.7472 0 1323200 -128.7472 -128.7472 -5.1140399e-09 1.1486676e-08 -2.1500387e-08 -5.3284084e-09 -128.7472 0 1323238 -128.7472 -128.7472 4.0103713e-09 3.6074306e-09 4.930276e-09 3.4934073e-09 -128.7472 0 Loop time of 1.52686 on 1 procs for 691 steps with 116 atoms 69.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.745055223 -128.747199583 -128.747199583 Force two-norm initial, final = 0.674301 2.20258e-11 Force max component initial, final = 0.648994 1.3814e-11 Final line search alpha, max atom move = 1 1.3814e-11 Iterations, force evaluations = 691 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2059 | 1.2059 | 1.2059 | 0.0 | 78.98 Neigh | 0.11634 | 0.11634 | 0.11634 | 0.0 | 7.62 Comm | 0.041139 | 0.041139 | 0.041139 | 0.0 | 2.69 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.01 Modify | 0.00077558 | 0.00077558 | 0.00077558 | 0.0 | 0.05 Other | | 0.1625 | | | 10.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48335 ave 48335 max 48335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48335 Ave neighs/atom = 416.681 Neighbor list builds = 118 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1323238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1323238 -128.71684 -128.71684 57.760124 -22.360548 22.863576 172.77735 -128.71684 0 1323300 -128.71798 -128.71798 -1.3188459 -1.2445344 -1.6248187 -1.0871845 -128.71798 0 1323400 -128.71803 -128.71803 0.19663265 0.37376807 -1.2365096 1.4526395 -128.71803 0 1323500 -128.71803 -128.71803 -0.086877795 -0.17119104 0.48547781 -0.57492015 -128.71803 0 1323600 -128.71803 -128.71803 -0.0011442707 0.0021909207 -0.02514928 0.019525547 -128.71803 0 1323700 -128.71803 -128.71803 0.002753398 0.00036435522 0.0019608567 0.005934982 -128.71803 0 1323800 -128.71803 -128.71803 0.0022302403 0.0039706129 0.0017614873 0.00095862055 -128.71803 0 1323897 -128.71803 -128.71803 0.0008215172 0.0055641273 -0.00032619062 -0.0027733851 -128.71803 0 Loop time of 1.32032 on 1 procs for 659 steps with 116 atoms 75.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.716838796 -128.71802931 -128.71802931 Force two-norm initial, final = 0.502289 1.76365e-05 Force max component initial, final = 0.484112 1.55938e-05 Final line search alpha, max atom move = 1 1.55938e-05 Iterations, force evaluations = 659 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0252 | 1.0252 | 1.0252 | 0.0 | 77.65 Neigh | 0.09667 | 0.09667 | 0.09667 | 0.0 | 7.32 Comm | 0.050592 | 0.050592 | 0.050592 | 0.0 | 3.83 Output | 0.00013232 | 0.00013232 | 0.00013232 | 0.0 | 0.01 Modify | 0.00082374 | 0.00082374 | 0.00082374 | 0.0 | 0.06 Other | | 0.1469 | | | 11.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48327 ave 48327 max 48327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48327 Ave neighs/atom = 416.612 Neighbor list builds = 90 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1323897 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1323897 -128.69884 -128.69884 34.954224 -17.39894 13.549587 108.71203 -128.69884 0 1323900 -128.69888 -128.69888 23.997327 13.863156 8.8501906 49.278636 -128.69888 0 1324000 -128.69933 -128.69933 -0.55351146 -1.2434061 -0.1504831 -0.26664515 -128.69933 0 1324100 -128.69933 -128.69933 -0.092333148 -0.71619655 -0.28794886 0.72714597 -128.69933 0 1324200 -128.69933 -128.69933 0.025106133 0.0017490162 0.046072761 0.027496621 -128.69933 0 1324300 -128.69933 -128.69933 -0.016154268 -0.029799356 -0.0054411918 -0.013222258 -128.69933 0 1324400 -128.69933 -128.69933 -0.0024729966 -0.0096157383 -0.00063013327 0.0028268818 -128.69933 0 1324411 -128.69933 -128.69933 0.00075103931 0.00052504966 0.0010141555 0.0007139128 -128.69933 0 Loop time of 1.16178 on 1 procs for 514 steps with 116 atoms 63.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.698843568 -128.699329318 -128.699329318 Force two-norm initial, final = 0.317201 1.22139e-05 Force max component initial, final = 0.304664 2.84246e-06 Final line search alpha, max atom move = 1 2.84246e-06 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92924 | 0.92924 | 0.92924 | 0.0 | 79.98 Neigh | 0.056829 | 0.056829 | 0.056829 | 0.0 | 4.89 Comm | 0.027673 | 0.027673 | 0.027673 | 0.0 | 2.38 Output | 0.00017524 | 0.00017524 | 0.00017524 | 0.0 | 0.02 Modify | 0.00057244 | 0.00057244 | 0.00057244 | 0.0 | 0.05 Other | | 0.1473 | | | 12.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48359 ave 48359 max 48359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48359 Ave neighs/atom = 416.888 Neighbor list builds = 54 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1324411 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1324411 -128.69106 -128.69106 17.21761 -5.3673067 6.2014991 50.818638 -128.69106 0 1324500 -128.69115 -128.69115 -0.18895857 -0.53007579 -0.57423412 0.53743419 -128.69115 0 1324600 -128.69115 -128.69115 -0.11073319 -0.25201013 -0.076902312 -0.0032871119 -128.69115 0 1324700 -128.69116 -128.69116 0.014422016 -0.027533764 0.049505893 0.021293917 -128.69116 0 1324800 -128.69116 -128.69116 -0.00070673691 -0.00073496358 -0.00072076459 -0.00066448254 -128.69116 0 1324900 -128.69116 -128.69116 -4.1726219e-05 -0.00014407746 0.00012850104 -0.00010960223 -128.69116 0 1325000 -128.69116 -128.69116 -4.1786614e-07 -3.5195136e-07 -6.4952924e-07 -2.5211782e-07 -128.69116 0 1325096 -128.69116 -128.69116 7.1455231e-09 -1.371687e-08 8.6153283e-09 2.6538111e-08 -128.69116 0 Loop time of 1.84598 on 1 procs for 685 steps with 116 atoms 48.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.691056432 -128.691155056 -128.691155056 Force two-norm initial, final = 0.146917 1.5908e-10 Force max component initial, final = 0.142436 7.43815e-11 Final line search alpha, max atom move = 1 7.43815e-11 Iterations, force evaluations = 685 1370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5818 | 1.5818 | 1.5818 | 0.0 | 85.69 Neigh | 0.028055 | 0.028055 | 0.028055 | 0.0 | 1.52 Comm | 0.06863 | 0.06863 | 0.06863 | 0.0 | 3.72 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.01 Modify | 0.00071549 | 0.00071549 | 0.00071549 | 0.0 | 0.04 Other | | 0.1666 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48351 ave 48351 max 48351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48351 Ave neighs/atom = 416.819 Neighbor list builds = 24 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1325096 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1325096 -128.69344 -128.69344 -5.6649428 1.2782443 -2.201194 -16.071879 -128.69344 0 1325100 -128.69344 -128.69344 -1.9105341 0.96500387 9.4219762 -16.118582 -128.69344 0 1325200 -128.69345 -128.69345 0.03723967 0.043988719 0.039139992 0.028590301 -128.69345 0 1325300 -128.69345 -128.69345 0.068786404 0.068356013 -0.0019498508 0.13995305 -128.69345 0 1325400 -128.69345 -128.69345 0.042353283 0.0039406197 0.04869137 0.074427861 -128.69345 0 1325500 -128.69345 -128.69345 -0.0062976605 0.0058388255 -0.025085412 0.00035360506 -128.69345 0 1325600 -128.69345 -128.69345 -0.0088691424 -0.0042413973 -0.014688743 -0.0076772867 -128.69345 0 1325700 -128.69345 -128.69345 -0.0030533651 -0.0010978828 -0.0054718762 -0.0025903363 -128.69345 0 1325755 -128.69345 -128.69345 0.00013638182 0.00026662797 0.00026940131 -0.0001268838 -128.69345 0 Loop time of 1.28548 on 1 procs for 659 steps with 116 atoms 66.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.693441893 -128.693449729 -128.693449729 Force two-norm initial, final = 0.0462058 2.62316e-06 Force max component initial, final = 0.0450493 7.55115e-07 Final line search alpha, max atom move = 1 7.55115e-07 Iterations, force evaluations = 659 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0962 | 1.0962 | 1.0962 | 0.0 | 85.28 Neigh | 0.029096 | 0.029096 | 0.029096 | 0.0 | 2.26 Comm | 0.030505 | 0.030505 | 0.030505 | 0.0 | 2.37 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.01 Modify | 0.00063848 | 0.00063848 | 0.00063848 | 0.0 | 0.05 Other | | 0.1289 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48376 ave 48376 max 48376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48376 Ave neighs/atom = 417.034 Neighbor list builds = 10 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1325755 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1325755 -128.70602 -128.70602 -23.559727 11.252689 -9.1387858 -72.793085 -128.70602 0 1325800 -128.70623 -128.70623 1.0390361 12.022564 3.0882308 -11.993686 -128.70623 0 1325900 -128.70624 -128.70624 0.29822852 0.19485972 0.083380388 0.61644543 -128.70624 0 1326000 -128.70624 -128.70624 0.038306482 0.05616728 0.28753617 -0.22878401 -128.70624 0 1326100 -128.70624 -128.70624 -0.0049906376 0.011646585 -0.040386789 0.013768292 -128.70624 0 1326200 -128.70624 -128.70624 -0.0024114207 -0.0059226558 -0.0083650183 0.0070534121 -128.70624 0 1326227 -128.70624 -128.70624 7.5498029e-05 -0.00018209002 0.00034496668 6.3617421e-05 -128.70624 0 Loop time of 1.30673 on 1 procs for 472 steps with 116 atoms 50.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.706023019 -128.70624281 -128.70624281 Force two-norm initial, final = 0.212017 2.7576e-06 Force max component initial, final = 0.204034 9.66845e-07 Final line search alpha, max atom move = 1 9.66845e-07 Iterations, force evaluations = 472 944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0112 | 1.0112 | 1.0112 | 0.0 | 77.39 Neigh | 0.072104 | 0.072104 | 0.072104 | 0.0 | 5.52 Comm | 0.08223 | 0.08223 | 0.08223 | 0.0 | 6.29 Output | 0.00013161 | 0.00013161 | 0.00013161 | 0.0 | 0.01 Modify | 0.00050831 | 0.00050831 | 0.00050831 | 0.0 | 0.04 Other | | 0.1405 | | | 10.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48390 ave 48390 max 48390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48390 Ave neighs/atom = 417.155 Neighbor list builds = 48 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1326227 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1326227 -128.72878 -128.72878 -41.9096 18.201497 -16.078615 -127.85168 -128.72878 0 1326300 -128.72947 -128.72947 -2.2243036 -12.536806 2.0159563 3.8479391 -128.72947 0 1326400 -128.72949 -128.72949 0.10317531 0.20918012 0.84821973 -0.74787391 -128.72949 0 1326500 -128.72949 -128.72949 0.032183288 0.022795881 0.037722143 0.03603184 -128.72949 0 1326600 -128.72949 -128.72949 7.121737e-05 5.8667316e-05 6.8350491e-05 8.6634302e-05 -128.72949 0 1326688 -128.72949 -128.72949 2.3129937e-06 -1.9741341e-05 3.4920216e-05 -8.2398937e-06 -128.72949 0 Loop time of 1.42208 on 1 procs for 461 steps with 116 atoms 48.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.728777158 -128.729491731 -128.729491731 Force two-norm initial, final = 0.372087 1.14929e-07 Force max component initial, final = 0.35833 9.78575e-08 Final line search alpha, max atom move = 1 9.78575e-08 Iterations, force evaluations = 461 922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1411 | 1.1411 | 1.1411 | 0.0 | 80.24 Neigh | 0.12028 | 0.12028 | 0.12028 | 0.0 | 8.46 Comm | 0.055914 | 0.055914 | 0.055914 | 0.0 | 3.93 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.01 Modify | 0.00052094 | 0.00052094 | 0.00052094 | 0.0 | 0.04 Other | | 0.1042 | | | 7.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48454 ave 48454 max 48454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48454 Ave neighs/atom = 417.707 Neighbor list builds = 92 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1326688 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1326688 -128.76161 -128.76161 -60.867751 22.999452 -23.668122 -181.93458 -128.76161 0 1326700 -128.76281 -128.76281 10.414707 15.417489 13.660164 2.1664689 -128.76281 0 1326800 -128.76308 -128.76308 0.35925223 0.395776 0.38911892 0.29286175 -128.76308 0 1326900 -128.76308 -128.76308 -0.18306489 0.0595868 0.28778272 -0.89656419 -128.76308 0 1327000 -128.76308 -128.76308 -0.015874907 -0.076583131 0.007002907 0.021955505 -128.76308 0 1327100 -128.76308 -128.76308 -0.004842133 -0.030313933 0.0064218546 0.0093656791 -128.76308 0 1327200 -128.76308 -128.76308 -0.0001073308 -0.00044057531 0.00010446389 1.4119013e-05 -128.76308 0 1327300 -128.76308 -128.76308 -0.00061161658 -0.00010816677 -0.0006812831 -0.0010453999 -128.76308 0 1327400 -128.76308 -128.76308 -0.00010951631 -0.00010648157 -0.00011200554 -0.00011006184 -128.76308 0 1327500 -128.76308 -128.76308 -2.134879e-08 -1.3645465e-08 -5.2337513e-08 1.9366078e-09 -128.76308 0 Loop time of 2.18375 on 1 procs for 812 steps with 116 atoms 53.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.761609365 -128.763083913 -128.763083913 Force two-norm initial, final = 0.528681 1.59483e-10 Force max component initial, final = 0.509831 1.46635e-10 Final line search alpha, max atom move = 1 1.46635e-10 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7054 | 1.7054 | 1.7054 | 0.0 | 78.10 Neigh | 0.1501 | 0.1501 | 0.1501 | 0.0 | 6.87 Comm | 0.10404 | 0.10404 | 0.10404 | 0.0 | 4.76 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.01 Modify | 0.00086498 | 0.00086498 | 0.00086498 | 0.0 | 0.04 Other | | 0.2231 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7447 ave 7447 max 7447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48494 ave 48494 max 48494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48494 Ave neighs/atom = 418.052 Neighbor list builds = 80 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1327500 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1327500 -128.80433 -128.80433 -75.974059 30.275503 -29.075392 -229.12229 -128.80433 0 1327600 -128.80673 -128.80673 -1.3984099 -1.5245032 -2.2462203 -0.42450629 -128.80673 0 1327700 -128.80675 -128.80675 0.21819574 0.36748929 0.12985337 0.15724455 -128.80675 0 1327800 -128.80675 -128.80675 -0.21527161 -0.1660957 -0.32421639 -0.15550274 -128.80675 0 1327900 -128.80675 -128.80675 0.062038663 0.088999063 0.26441984 -0.16730292 -128.80675 0 1328000 -128.80675 -128.80675 -0.0017661536 0.00052749702 -0.0049952968 -0.00083066093 -128.80675 0 1328093 -128.80675 -128.80675 0.000104054 -4.0632837e-05 5.3713778e-05 0.00029908104 -128.80675 0 Loop time of 1.49367 on 1 procs for 593 steps with 116 atoms 62.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.804334538 -128.806751873 -128.806751873 Force two-norm initial, final = 0.666238 1.96675e-06 Force max component initial, final = 0.641923 8.3794e-07 Final line search alpha, max atom move = 1 8.3794e-07 Iterations, force evaluations = 593 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0798 | 1.0798 | 1.0798 | 0.0 | 72.29 Neigh | 0.22564 | 0.22564 | 0.22564 | 0.0 | 15.11 Comm | 0.057285 | 0.057285 | 0.057285 | 0.0 | 3.84 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.01 Modify | 0.00065231 | 0.00065231 | 0.00065231 | 0.0 | 0.04 Other | | 0.1302 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48478 ave 48478 max 48478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48478 Ave neighs/atom = 417.914 Neighbor list builds = 123 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1328093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1328093 -128.85617 -128.85617 -90.029876 37.608443 -35.416441 -272.28163 -128.85617 0 1328100 -128.85849 -128.85849 -6.646833 -15.112123 -14.696911 9.8685349 -128.85849 0 1328200 -128.85957 -128.85957 -0.53896606 11.557312 -6.162598 -7.0116122 -128.85957 0 1328300 -128.85964 -128.85964 0.54099442 -1.1297167 0.41989099 2.332809 -128.85964 0 1328400 -128.85964 -128.85964 0.24750501 0.47988117 0.11340998 0.14922388 -128.85964 0 1328500 -128.85964 -128.85964 0.04322769 -0.20559049 -0.18007323 0.51534679 -128.85964 0 1328600 -128.85964 -128.85964 -0.0096226382 -0.01783843 -0.0091641115 -0.0018653736 -128.85964 0 1328625 -128.85964 -128.85964 -0.023650745 -0.03928956 -0.027129976 -0.0045326981 -128.85964 0 Loop time of 1.46528 on 1 procs for 532 steps with 116 atoms 60.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.85617488 -128.859640865 -128.859640865 Force two-norm initial, final = 0.792503 0.000137756 Force max component initial, final = 0.762633 0.000110003 Final line search alpha, max atom move = 1 0.000110003 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99029 | 0.99029 | 0.99029 | 0.0 | 67.58 Neigh | 0.30723 | 0.30723 | 0.30723 | 0.0 | 20.97 Comm | 0.061837 | 0.061837 | 0.061837 | 0.0 | 4.22 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.01 Modify | 0.00056982 | 0.00056982 | 0.00056982 | 0.0 | 0.04 Other | | 0.1052 | | | 7.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48502 ave 48502 max 48502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48502 Ave neighs/atom = 418.121 Neighbor list builds = 186 Dangerous builds = 144 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1328625 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1328625 -128.91546 -128.91546 -101.57688 41.962437 -43.101495 -303.59157 -128.91546 0 1328700 -128.91976 -128.91976 -6.5986227 -10.425258 -15.195038 5.8244274 -128.91976 0 1328800 -128.91987 -128.91987 -1.6745442 -0.89555719 -2.6751186 -1.4529569 -128.91987 0 1328900 -128.91987 -128.91987 -0.088694969 -0.11072846 -0.054661037 -0.10069541 -128.91987 0 1329000 -128.91987 -128.91987 0.13726852 0.089064564 -0.043442099 0.3661831 -128.91987 0 1329100 -128.91987 -128.91987 0.0056953003 0.020602701 -0.00031857711 -0.0031982227 -128.91987 0 1329200 -128.91987 -128.91987 0.010480882 0.0082413001 0.01008267 0.013118676 -128.91987 0 1329259 -128.91987 -128.91987 -0.010583545 -0.0066489931 -0.007324157 -0.017777485 -128.91987 0 Loop time of 1.65324 on 1 procs for 634 steps with 116 atoms 57.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.915460564 -128.919874104 -128.919874104 Force two-norm initial, final = 0.884966 6.47307e-05 Force max component initial, final = 0.850055 4.9779e-05 Final line search alpha, max atom move = 1 4.9779e-05 Iterations, force evaluations = 634 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2635 | 1.2635 | 1.2635 | 0.0 | 76.42 Neigh | 0.16227 | 0.16227 | 0.16227 | 0.0 | 9.82 Comm | 0.04755 | 0.04755 | 0.04755 | 0.0 | 2.88 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.01 Modify | 0.00068283 | 0.00068283 | 0.00068283 | 0.0 | 0.04 Other | | 0.1791 | | | 10.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48494 ave 48494 max 48494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48494 Ave neighs/atom = 418.052 Neighbor list builds = 94 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1329259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1329259 -128.97898 -128.97898 -107.78347 43.960162 -49.4101 -317.90047 -128.97898 0 1329300 -128.98341 -128.98341 -13.648507 -30.089283 12.191931 -23.048167 -128.98341 0 1329400 -128.98382 -128.98382 -5.961528 -6.1337488 -10.825827 -0.92500833 -128.98382 0 1329500 -128.98386 -128.98386 -1.0017404 -1.2997834 -0.86809786 -0.83734001 -128.98386 0 1329600 -128.98386 -128.98386 -0.085327673 0.070815667 -0.14363311 -0.18316558 -128.98386 0 1329700 -128.98386 -128.98386 -0.0079803432 0.030936503 -0.02348069 -0.031396843 -128.98386 0 1329800 -128.98386 -128.98386 0.0017543791 -0.017155122 0.031964572 -0.0095463133 -128.98386 0 1329900 -128.98386 -128.98386 0.01737205 0.013688477 0.037801029 0.00062664404 -128.98386 0 1330000 -128.98386 -128.98386 0.0015140343 -0.0063360474 -0.0079378828 0.018816033 -128.98386 0 1330100 -128.98386 -128.98386 1.1397982e-05 -0.00015780706 3.9521359e-05 0.00015247965 -128.98386 0 1330200 -128.98386 -128.98386 1.0666882e-05 1.8460386e-05 -3.8384212e-06 1.7378681e-05 -128.98386 0 1330229 -128.98386 -128.98386 -1.3522e-07 -7.2243474e-07 -1.5364934e-07 4.7042409e-07 -128.98386 0 Loop time of 2.16096 on 1 procs for 970 steps with 116 atoms 72.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.978983351 -128.983860447 -128.983860447 Force two-norm initial, final = 0.928267 3.79827e-09 Force max component initial, final = 0.889798 2.02108e-09 Final line search alpha, max atom move = 1 2.02108e-09 Iterations, force evaluations = 970 1940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6813 | 1.6813 | 1.6813 | 0.0 | 77.81 Neigh | 0.19633 | 0.19633 | 0.19633 | 0.0 | 9.09 Comm | 0.061181 | 0.061181 | 0.061181 | 0.0 | 2.83 Output | 0.00025964 | 0.00025964 | 0.00025964 | 0.0 | 0.01 Modify | 0.0010803 | 0.0010803 | 0.0010803 | 0.0 | 0.05 Other | | 0.2208 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48486 ave 48486 max 48486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48486 Ave neighs/atom = 417.983 Neighbor list builds = 185 Dangerous builds = 132 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1330229 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1330229 -129.04073 -129.04073 -101.39549 47.153337 -51.607596 -299.73222 -129.04073 0 1330300 -129.04498 -129.04498 1.4204673 -1.2838974 7.1949961 -1.6496968 -129.04498 0 1330400 -129.04514 -129.04514 0.74034175 0.53748425 0.93421468 0.74932631 -129.04514 0 1330500 -129.04515 -129.04515 -1.6511709 -2.0798 0.15763665 -3.0313495 -129.04515 0 1330600 -129.04515 -129.04515 0.28393072 0.19752838 0.30228517 0.35197861 -129.04515 0 1330700 -129.04515 -129.04515 0.0057407486 -0.0061923095 0.0044543781 0.018960177 -129.04515 0 1330800 -129.04515 -129.04515 0.0032190833 0.0032035564 0.0080740671 -0.0016203736 -129.04515 0 1330842 -129.04515 -129.04515 -0.004053275 -0.0031802908 -0.0045383901 -0.0044411441 -129.04515 0 Loop time of 1.82635 on 1 procs for 613 steps with 116 atoms 55.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.040730988 -129.045154783 -129.045154783 Force two-norm initial, final = 0.879914 2.48037e-05 Force max component initial, final = 0.838636 1.26951e-05 Final line search alpha, max atom move = 1 1.26951e-05 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2266 | 1.2266 | 1.2266 | 0.0 | 67.16 Neigh | 0.37031 | 0.37031 | 0.37031 | 0.0 | 20.28 Comm | 0.086129 | 0.086129 | 0.086129 | 0.0 | 4.72 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.01 Modify | 0.00066137 | 0.00066137 | 0.00066137 | 0.0 | 0.04 Other | | 0.1425 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48515 ave 48515 max 48515 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48515 Ave neighs/atom = 418.233 Neighbor list builds = 171 Dangerous builds = 126 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1330842 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1330842 -129.09147 -129.09147 -83.382375 45.678102 -51.040665 -244.78456 -129.09147 0 1330900 -129.09427 -129.09427 1.3655206 4.0484436 -0.85760682 0.90572504 -129.09427 0 1331000 -129.09436 -129.09436 -0.36347253 0.20022627 0.23475864 -1.5254025 -129.09436 0 1331100 -129.09436 -129.09436 -0.67881044 -0.21907504 -1.3983451 -0.41901117 -129.09436 0 1331200 -129.09436 -129.09436 -0.00097906338 -0.0063219042 0.00045635506 0.002928359 -129.09436 0 1331300 -129.09436 -129.09436 0.0047085062 0.0030104473 0.0057075243 0.0054075471 -129.09436 0 1331400 -129.09436 -129.09436 0.00060412695 0.00064492766 0.00021749963 0.00094995357 -129.09436 0 1331500 -129.09436 -129.09436 0.00010605126 0.00014709151 9.7362852e-05 7.369943e-05 -129.09436 0 1331600 -129.09436 -129.09436 -9.2490457e-07 -9.6617015e-07 -8.767853e-07 -9.3175826e-07 -129.09436 0 1331700 -129.09436 -129.09436 -2.6505803e-10 5.2733407e-10 3.3123818e-11 -1.355632e-09 -129.09436 0 1331735 -129.09436 -129.09436 -5.806223e-09 -2.852438e-09 -3.0570349e-09 -1.1509196e-08 -129.09436 0 Loop time of 2.06648 on 1 procs for 893 steps with 116 atoms 68.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.091468568 -129.094364645 -129.094364645 Force two-norm initial, final = 0.726011 3.4701e-11 Force max component initial, final = 0.684664 3.21934e-11 Final line search alpha, max atom move = 1 3.21934e-11 Iterations, force evaluations = 893 1786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6508 | 1.6508 | 1.6508 | 0.0 | 79.88 Neigh | 0.15544 | 0.15544 | 0.15544 | 0.0 | 7.52 Comm | 0.077599 | 0.077599 | 0.077599 | 0.0 | 3.76 Output | 0.00021338 | 0.00021338 | 0.00021338 | 0.0 | 0.01 Modify | 0.0010114 | 0.0010114 | 0.0010114 | 0.0 | 0.05 Other | | 0.1814 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48587 ave 48587 max 48587 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48587 Ave neighs/atom = 418.853 Neighbor list builds = 121 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1331735 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1331735 -129.11941 -129.11941 -44.057056 43.862794 -45.456928 -130.57703 -129.11941 0 1331800 -129.12023 -129.12023 -5.2897318 -8.8352906 -1.0566794 -5.9772254 -129.12023 0 1331900 -129.12024 -129.12024 -5.1143204 -4.1703549 -10.170875 -1.0017316 -129.12024 0 1332000 -129.12024 -129.12024 0.17614487 0.18855269 -0.028451884 0.3683338 -129.12024 0 1332100 -129.12024 -129.12024 0.0072791936 -0.0037358391 -0.033749482 0.059322902 -129.12024 0 1332200 -129.12024 -129.12024 0.0021992978 -0.004624519 0.0060552229 0.0051671896 -129.12024 0 1332300 -129.12024 -129.12024 0.011263599 0.001652417 0.021939461 0.010198918 -129.12024 0 1332400 -129.12024 -129.12024 0.00025228382 0.00029508636 -0.00059503071 0.0010567958 -129.12024 0 1332500 -129.12024 -129.12024 6.9412563e-06 0.00014278471 -3.9233221e-06 -0.00011803762 -129.12024 0 1332527 -129.12024 -129.12024 9.862256e-07 -1.148342e-06 2.2561707e-06 1.8508481e-06 -129.12024 0 Loop time of 2.02186 on 1 procs for 792 steps with 116 atoms 59.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -129.119408294 -129.120244876 -129.120244876 Force two-norm initial, final = 0.41343 1.90966e-08 Force max component initial, final = 0.365128 6.3086e-09 Final line search alpha, max atom move = 0.5 3.1543e-09 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6011 | 1.6011 | 1.6011 | 0.0 | 79.19 Neigh | 0.15702 | 0.15702 | 0.15702 | 0.0 | 7.77 Comm | 0.07829 | 0.07829 | 0.07829 | 0.0 | 3.87 Output | 0.00025797 | 0.00025797 | 0.00025797 | 0.0 | 0.01 Modify | 0.00093317 | 0.00093317 | 0.00093317 | 0.0 | 0.05 Other | | 0.1842 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48635 ave 48635 max 48635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48635 Ave neighs/atom = 419.267 Neighbor list builds = 82 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1332527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1332527 -129.11406 -129.11406 10.869197 38.473889 -34.618955 28.752658 -129.11406 0 1332600 -129.11411 -129.11411 -0.0099511243 0.062052471 -0.19815528 0.10624943 -129.11411 0 1332700 -129.11411 -129.11411 -0.058058586 -0.06386415 -0.1227613 0.012449698 -129.11411 0 1332763 -129.11411 -129.11411 0.009613977 0.0095185571 0.017794974 0.0015283998 -129.11411 0 Loop time of 0.359679 on 1 procs for 236 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.114061993 -129.114106528 -129.114106528 Force two-norm initial, final = 0.166471 6.1985e-05 Force max component initial, final = 0.107569 4.97578e-05 Final line search alpha, max atom move = 1 4.97578e-05 Iterations, force evaluations = 236 472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28036 | 0.28036 | 0.28036 | 0.0 | 77.95 Neigh | 0.028387 | 0.028387 | 0.028387 | 0.0 | 7.89 Comm | 0.01407 | 0.01407 | 0.01407 | 0.0 | 3.91 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.01 Modify | 0.00026059 | 0.00026059 | 0.00026059 | 0.0 | 0.07 Other | | 0.03656 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48652 ave 48652 max 48652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48652 Ave neighs/atom = 419.414 Neighbor list builds = 28 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1332763 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1332763 -129.07306 -129.07306 72.184181 26.29207 -15.837302 206.09778 -129.07306 0 1332800 -129.07482 -129.07482 -3.3703582 -5.0566666 -1.3057658 -3.7486422 -129.07482 0 1332900 -129.07493 -129.07493 -2.8596283 -3.7319828 -2.590356 -2.2565462 -129.07493 0 1333000 -129.07493 -129.07493 0.12106903 -0.089720984 0.28827819 0.16464988 -129.07493 0 1333100 -129.07493 -129.07493 -0.018338743 -0.07389717 0.083381109 -0.064500169 -129.07493 0 1333200 -129.07493 -129.07493 9.5288584e-05 -0.00026569398 0.00064921668 -9.7656948e-05 -129.07493 0 1333300 -129.07493 -129.07493 0.00048967865 0.0005259088 0.00064275309 0.00030037405 -129.07493 0 1333400 -129.07493 -129.07493 5.3934073e-05 6.1251423e-05 7.477523e-05 2.5775566e-05 -129.07493 0 1333500 -129.07493 -129.07493 -2.8966167e-07 -3.2921975e-07 -2.5656922e-07 -2.8319603e-07 -129.07493 0 1333549 -129.07493 -129.07493 1.0318474e-09 1.0937271e-09 5.3562322e-10 1.4661919e-09 -129.07493 0 Loop time of 1.67094 on 1 procs for 786 steps with 116 atoms 72.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.073061841 -129.074930777 -129.074930777 Force two-norm initial, final = 0.59632 1.35066e-11 Force max component initial, final = 0.576244 4.09923e-12 Final line search alpha, max atom move = 1 4.09923e-12 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3445 | 1.3445 | 1.3445 | 0.0 | 80.47 Neigh | 0.082974 | 0.082974 | 0.082974 | 0.0 | 4.97 Comm | 0.059747 | 0.059747 | 0.059747 | 0.0 | 3.58 Output | 0.00023079 | 0.00023079 | 0.00023079 | 0.0 | 0.01 Modify | 0.00086236 | 0.00086236 | 0.00086236 | 0.0 | 0.05 Other | | 0.1826 | | | 10.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48604 ave 48604 max 48604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48604 Ave neighs/atom = 419 Neighbor list builds = 76 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1333549 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1333549 -129.00481 -129.00481 124.84422 13.645401 1.2011959 359.68606 -129.00481 0 1333600 -129.00985 -129.00985 1.9694073 4.9507539 2.9267909 -1.9693229 -129.00985 0 1333700 -129.01016 -129.01016 0.2742042 0.2411092 0.31074768 0.27075573 -129.01016 0 1333800 -129.01017 -129.01017 -0.20099372 -0.52057191 -0.29631311 0.21390388 -129.01017 0 1333900 -129.01017 -129.01017 0.10485042 0.089923532 0.12534777 0.099279972 -129.01017 0 1334000 -129.01017 -129.01017 -0.02710428 -0.013782949 -0.065411593 -0.0021182966 -129.01017 0 1334100 -129.01017 -129.01017 -0.0017561552 -0.0007509811 0.0016703209 -0.0061878053 -129.01017 0 1334200 -129.01017 -129.01017 -0.0011817503 -0.001427547 0.00036643162 -0.0024841357 -129.01017 0 1334300 -129.01017 -129.01017 -5.0414278e-06 -1.8464821e-05 -1.9958122e-05 2.3298659e-05 -129.01017 0 1334400 -129.01017 -129.01017 3.8787843e-07 3.8686575e-07 3.4539425e-07 4.3137529e-07 -129.01017 0 1334410 -129.01017 -129.01017 1.9011421e-07 1.7959064e-07 2.1484792e-07 1.7590408e-07 -129.01017 0 Loop time of 2.60168 on 1 procs for 861 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.004810483 -129.010169983 -129.010169983 Force two-norm initial, final = 1.03034 9.33503e-10 Force max component initial, final = 1.00588 6.01038e-10 Final line search alpha, max atom move = 1 6.01038e-10 Iterations, force evaluations = 861 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9862 | 1.9862 | 1.9862 | 0.0 | 76.34 Neigh | 0.27057 | 0.27057 | 0.27057 | 0.0 | 10.40 Comm | 0.094816 | 0.094816 | 0.094816 | 0.0 | 3.64 Output | 0.00021386 | 0.00021386 | 0.00021386 | 0.0 | 0.01 Modify | 0.00098109 | 0.00098109 | 0.00098109 | 0.0 | 0.04 Other | | 0.2489 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48451 ave 48451 max 48451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48451 Ave neighs/atom = 417.681 Neighbor list builds = 114 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1334410 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1334410 -128.92317 -128.92317 152.64293 -7.3341362 11.825512 453.43741 -128.92317 0 1334500 -128.93122 -128.93122 -0.9037962 -0.67006304 1.5902497 -3.6315752 -128.93122 0 1334600 -128.93137 -128.93137 -2.1580533 0.095950572 -3.5937002 -2.9764104 -128.93137 0 1334700 -128.93137 -128.93137 -1.173473 -1.1353352 -0.96081272 -1.4242711 -128.93137 0 1334800 -128.93137 -128.93137 0.065349341 0.12642332 -0.063158853 0.13278356 -128.93137 0 1334900 -128.93137 -128.93137 -0.016932702 -0.01559104 -0.017429179 -0.017777888 -128.93137 0 1335000 -128.93137 -128.93137 0.00016641873 0.00017179185 0.00014504059 0.00018242374 -128.93137 0 1335100 -128.93137 -128.93137 2.2739699e-06 -2.0666476e-06 4.0337796e-06 4.8547776e-06 -128.93137 0 1335200 -128.93137 -128.93137 -4.4290199e-06 -3.8374848e-06 -3.1912179e-06 -6.258357e-06 -128.93137 0 1335300 -128.93137 -128.93137 6.9818693e-07 9.2076477e-07 -3.8265256e-07 1.5564486e-06 -128.93137 0 1335400 -128.93137 -128.93137 -2.0243484e-07 1.4437839e-07 -8.6821269e-08 -6.6486166e-07 -128.93137 0 1335500 -128.93137 -128.93137 -1.3900846e-08 -9.6931571e-08 -4.9267663e-08 1.044967e-07 -128.93137 0 1335530 -128.93137 -128.93137 -1.3292336e-09 4.1025414e-09 -1.6022e-09 -6.4880422e-09 -128.93137 0 Loop time of 3.13909 on 1 procs for 1120 steps with 116 atoms 52.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.923173252 -128.931370346 -128.931370346 Force two-norm initial, final = 1.29871 5.53411e-11 Force max component initial, final = 1.26852 1.81492e-11 Final line search alpha, max atom move = 1 1.81492e-11 Iterations, force evaluations = 1120 2239 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5017 | 2.5017 | 2.5017 | 0.0 | 79.70 Neigh | 0.27414 | 0.27414 | 0.27414 | 0.0 | 8.73 Comm | 0.092784 | 0.092784 | 0.092784 | 0.0 | 2.96 Output | 0.00025201 | 0.00025201 | 0.00025201 | 0.0 | 0.01 Modify | 0.0011995 | 0.0011995 | 0.0011995 | 0.0 | 0.04 Other | | 0.269 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48451 ave 48451 max 48451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48451 Ave neighs/atom = 417.681 Neighbor list builds = 138 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1335530 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1335530 -128.83946 -128.83946 165.9355 -14.933879 18.302974 494.43742 -128.83946 0 1335600 -128.84856 -128.84856 0.36139882 -2.2334499 1.2513546 2.0662917 -128.84856 0 1335700 -128.84881 -128.84881 -2.4028353 -1.7920795 -3.0507533 -2.3656731 -128.84881 0 1335800 -128.84883 -128.84883 -0.36688796 -1.2059121 -1.6969585 1.8022067 -128.84883 0 1335900 -128.84883 -128.84883 -0.021331377 -0.011208641 0.093640129 -0.14642562 -128.84883 0 1336000 -128.84883 -128.84883 0.08214874 0.08795204 0.06741456 0.09107962 -128.84883 0 1336078 -128.84883 -128.84883 0.0018712065 0.0048129134 0.0011505767 -0.00034987052 -128.84883 0 Loop time of 1.0329 on 1 procs for 548 steps with 116 atoms 89.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.839463726 -128.848826134 -128.848826134 Force two-norm initial, final = 1.41644 1.4063e-05 Force max component initial, final = 1.38383 1.34786e-05 Final line search alpha, max atom move = 1 1.34786e-05 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73897 | 0.73897 | 0.73897 | 0.0 | 71.54 Neigh | 0.17228 | 0.17228 | 0.17228 | 0.0 | 16.68 Comm | 0.037654 | 0.037654 | 0.037654 | 0.0 | 3.65 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.01 Modify | 0.00056791 | 0.00056791 | 0.00056791 | 0.0 | 0.05 Other | | 0.08332 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48427 ave 48427 max 48427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48427 Ave neighs/atom = 417.474 Neighbor list builds = 156 Dangerous builds = 100 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1336078 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1336078 -128.76069 -128.76069 159.81578 -25.131718 20.322523 484.25654 -128.76069 0 1336100 -128.76831 -128.76831 -66.21994 -43.311356 -59.044807 -96.303657 -128.76831 0 1336200 -128.76951 -128.76951 1.3613642 -4.4757525 3.9390384 4.6208067 -128.76951 0 1336300 -128.76956 -128.76956 -0.15283796 -0.064969164 -0.17382369 -0.21972104 -128.76956 0 1336400 -128.76956 -128.76956 -0.065202855 0.13058329 0.017118623 -0.34331048 -128.76956 0 1336500 -128.76956 -128.76956 0.034807305 0.056536474 -0.02364125 0.07152669 -128.76956 0 1336600 -128.76956 -128.76956 -0.018324026 -0.053571322 0.098165567 -0.099566324 -128.76956 0 1336700 -128.76956 -128.76956 0.022104078 0.025729659 0.026668458 0.013914117 -128.76956 0 1336800 -128.76956 -128.76956 0.0015115408 0.00023154136 0.0025173393 0.0017857418 -128.76956 0 1336900 -128.76956 -128.76956 -4.1523154e-06 -1.5534364e-05 -4.4965289e-05 4.8042707e-05 -128.76956 0 1337000 -128.76956 -128.76956 -4.7923476e-08 -3.8016578e-08 9.1586522e-08 -1.9734037e-07 -128.76956 0 1337092 -128.76956 -128.76956 2.1048542e-08 1.5467087e-08 8.9704189e-09 3.8708118e-08 -128.76956 0 Loop time of 3.21313 on 1 procs for 1014 steps with 116 atoms 51.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.760690246 -128.769558953 -128.769558953 Force two-norm initial, final = 1.38873 1.2035e-10 Force max component initial, final = 1.356 1.08384e-10 Final line search alpha, max atom move = 1 1.08384e-10 Iterations, force evaluations = 1014 2028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.48 | 2.48 | 2.48 | 0.0 | 77.18 Neigh | 0.35415 | 0.35415 | 0.35415 | 0.0 | 11.02 Comm | 0.10879 | 0.10879 | 0.10879 | 0.0 | 3.39 Output | 0.00025344 | 0.00025344 | 0.00025344 | 0.0 | 0.01 Modify | 0.0012109 | 0.0012109 | 0.0012109 | 0.0 | 0.04 Other | | 0.2687 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48407 ave 48407 max 48407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48407 Ave neighs/atom = 417.302 Neighbor list builds = 186 Dangerous builds = 132 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1337092 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1337092 -128.80119 -128.80119 -58.701112 -12.78622 14.069006 -177.38612 -128.80119 0 1337100 -128.80221 -128.80221 -93.237579 -84.365396 -47.483062 -147.86428 -128.80221 0 1337200 -128.8026 -128.8026 -1.4128836 -10.380534 2.2629543 3.8789284 -128.8026 0 1337300 -128.80261 -128.80261 0.13594685 0.025461491 0.17828676 0.2040923 -128.80261 0 1337400 -128.80261 -128.80261 -0.05703016 -0.20888976 -0.0093152465 0.047114529 -128.80261 0 1337500 -128.80261 -128.80261 -0.038042203 -0.020498897 -0.056028152 -0.037599559 -128.80261 0 1337600 -128.80261 -128.80261 -0.0049043669 -0.0061526775 -0.017558435 0.0089980117 -128.80261 0 1337700 -128.80261 -128.80261 2.8639942e-07 9.7820806e-07 -9.1954587e-06 9.0764489e-06 -128.80261 0 1337800 -128.80261 -128.80261 1.0997292e-06 -2.1656156e-06 5.699637e-06 -2.3483377e-07 -128.80261 0 1337900 -128.80261 -128.80261 1.5442803e-08 9.3802023e-09 4.7057305e-08 -1.0109097e-08 -128.80261 0 1337930 -128.80261 -128.80261 -1.9386233e-09 -3.3578742e-09 -3.5928144e-09 1.1348187e-09 -128.80261 0 Loop time of 2.44816 on 1 procs for 838 steps with 116 atoms 49.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.801192266 -128.802612898 -128.802612898 Force two-norm initial, final = 0.510386 1.81854e-11 Force max component initial, final = 0.496955 1.00631e-11 Final line search alpha, max atom move = 1 1.00631e-11 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8911 | 1.8911 | 1.8911 | 0.0 | 77.24 Neigh | 0.18833 | 0.18833 | 0.18833 | 0.0 | 7.69 Comm | 0.10172 | 0.10172 | 0.10172 | 0.0 | 4.15 Output | 0.00021029 | 0.00021029 | 0.00021029 | 0.0 | 0.01 Modify | 0.00086856 | 0.00086856 | 0.00086856 | 0.0 | 0.04 Other | | 0.266 | | | 10.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48407 ave 48407 max 48407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48407 Ave neighs/atom = 417.302 Neighbor list builds = 100 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1337930 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1337930 -128.72409 -128.72409 145.27247 -31.540303 24.888227 442.46947 -128.72409 0 1338000 -128.7312 -128.7312 -7.5768161 -0.63576877 -16.277533 -5.8171469 -128.7312 0 1338100 -128.73139 -128.73139 -1.66441 -2.4419559 -1.3636865 -1.1875876 -128.73139 0 1338200 -128.73139 -128.73139 -0.11915302 -0.28740404 -0.072044056 0.0019890313 -128.73139 0 1338300 -128.73139 -128.73139 -0.58549664 -1.199076 -0.52366943 -0.033744483 -128.73139 0 1338397 -128.73139 -128.73139 -0.00069153874 -0.0013222519 0.00040339245 -0.0011557568 -128.73139 0 Loop time of 1.52096 on 1 procs for 467 steps with 116 atoms 49.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.724089687 -128.731392286 -128.731392286 Force two-norm initial, final = 1.27059 7.45729e-06 Force max component initial, final = 1.23934 3.70559e-06 Final line search alpha, max atom move = 1 3.70559e-06 Iterations, force evaluations = 467 934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.021 | 1.021 | 1.021 | 0.0 | 67.13 Neigh | 0.28886 | 0.28886 | 0.28886 | 0.0 | 18.99 Comm | 0.074614 | 0.074614 | 0.074614 | 0.0 | 4.91 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.01 Modify | 0.00050735 | 0.00050735 | 0.00050735 | 0.0 | 0.03 Other | | 0.1359 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48361 ave 48361 max 48361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48361 Ave neighs/atom = 416.905 Neighbor list builds = 128 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1338397 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1338397 -128.6633 -128.6633 125.96471 -32.546921 23.261633 387.17942 -128.6633 0 1338400 -128.66376 -128.66376 91.982226 54.321074 33.644151 187.98145 -128.66376 0 1338500 -128.66892 -128.66892 -12.493616 -11.565056 -7.8055028 -18.110289 -128.66892 0 1338600 -128.66901 -128.66901 -1.9626737 -3.0397701 -1.7390895 -1.1091616 -128.66901 0 1338700 -128.66901 -128.66901 -0.587613 -0.56635276 -0.94386013 -0.2526261 -128.66901 0 1338800 -128.66902 -128.66902 -0.033377103 -0.059524519 -0.15493793 0.11433113 -128.66902 0 1338900 -128.66902 -128.66902 0.031443634 0.034865634 0.15651232 -0.097047057 -128.66902 0 1339000 -128.66902 -128.66902 0.062106331 0.028850696 0.08942775 0.068040545 -128.66902 0 1339100 -128.66902 -128.66902 -0.024962699 -0.022429492 -0.11423164 0.061773036 -128.66902 0 1339200 -128.66902 -128.66902 -0.0055345384 -0.0037985781 -0.0077046067 -0.0051004305 -128.66902 0 1339300 -128.66902 -128.66902 -0.0014769338 0.0007036456 0.0011684318 -0.0063028788 -128.66902 0 1339400 -128.66902 -128.66902 -0.0030417398 -0.0016384352 -0.00515988 -0.0023269042 -128.66902 0 1339500 -128.66902 -128.66902 1.8399084e-06 -2.9676135e-06 -4.873231e-06 1.336057e-05 -128.66902 0 1339600 -128.66902 -128.66902 -7.0350215e-08 -3.1014387e-08 4.8591619e-08 -2.2862788e-07 -128.66902 0 1339630 -128.66902 -128.66902 1.0101811e-08 1.0077184e-08 8.7679566e-09 1.1460292e-08 -128.66902 0 Loop time of 3.25689 on 1 procs for 1233 steps with 116 atoms 55.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.663301844 -128.669015577 -128.669015577 Force two-norm initial, final = 1.11366 5.63056e-11 Force max component initial, final = 1.08497 3.21139e-11 Final line search alpha, max atom move = 1 3.21139e-11 Iterations, force evaluations = 1233 2466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6081 | 2.6081 | 2.6081 | 0.0 | 80.08 Neigh | 0.2445 | 0.2445 | 0.2445 | 0.0 | 7.51 Comm | 0.083613 | 0.083613 | 0.083613 | 0.0 | 2.57 Output | 0.0003376 | 0.0003376 | 0.0003376 | 0.0 | 0.01 Modify | 0.0013118 | 0.0013118 | 0.0013118 | 0.0 | 0.04 Other | | 0.319 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48343 ave 48343 max 48343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48343 Ave neighs/atom = 416.75 Neighbor list builds = 124 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1339630 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1339630 -128.61246 -128.61246 107.03141 -30.642554 19.303308 332.43347 -128.61246 0 1339700 -128.61652 -128.61652 -2.4717271 -1.4492502 -4.3561249 -1.6098061 -128.61652 0 1339800 -128.61661 -128.61661 4.7806415 7.7380314 4.0926393 2.5112538 -128.61661 0 1339900 -128.61662 -128.61662 0.04381438 0.16657843 0.08007211 -0.1152074 -128.61662 0 1340000 -128.61662 -128.61662 -0.074689203 0.37278117 -0.37995282 -0.21689596 -128.61662 0 1340100 -128.61662 -128.61662 -0.0063994647 -0.0018228973 -0.012673979 -0.0047015182 -128.61662 0 1340200 -128.61662 -128.61662 -5.5993363e-05 -4.8786483e-05 0.00019137859 -0.0003105722 -128.61662 0 1340300 -128.61662 -128.61662 -3.0734388e-05 -7.3205646e-06 -3.4699472e-05 -5.0183128e-05 -128.61662 0 1340400 -128.61662 -128.61662 9.4907445e-08 4.5053027e-08 1.1273528e-08 2.2839578e-07 -128.61662 0 1340500 -128.61662 -128.61662 3.2568741e-08 1.7936188e-08 7.1410141e-08 8.3598937e-09 -128.61662 0 1340537 -128.61662 -128.61662 -3.6575797e-09 -2.0358692e-09 -1.4620308e-09 -7.4748391e-09 -128.61662 0 Loop time of 1.38978 on 1 procs for 907 steps with 116 atoms 94.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.61246339 -128.616616502 -128.616616502 Force two-norm initial, final = 0.956285 2.67609e-11 Force max component initial, final = 0.931942 2.09547e-11 Final line search alpha, max atom move = 1 2.09547e-11 Iterations, force evaluations = 907 1814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0836 | 1.0836 | 1.0836 | 0.0 | 77.97 Neigh | 0.10105 | 0.10105 | 0.10105 | 0.0 | 7.27 Comm | 0.049165 | 0.049165 | 0.049165 | 0.0 | 3.54 Output | 0.00022411 | 0.00022411 | 0.00022411 | 0.0 | 0.02 Modify | 0.00092912 | 0.00092912 | 0.00092912 | 0.0 | 0.07 Other | | 0.1549 | | | 11.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48303 ave 48303 max 48303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48303 Ave neighs/atom = 416.405 Neighbor list builds = 112 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1340537 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1340537 -128.57165 -128.57165 85.059364 -26.027505 15.113819 266.09178 -128.57165 0 1340600 -128.5743 -128.5743 6.3443817 20.739477 -6.6525118 4.9461797 -128.5743 0 1340700 -128.57438 -128.57438 0.86926617 0.95978182 0.8788678 0.7691489 -128.57438 0 1340800 -128.57438 -128.57438 0.17102177 0.32175738 0.1306979 0.060610018 -128.57438 0 1340900 -128.57438 -128.57438 -0.018766145 -0.23317849 0.32244678 -0.14556673 -128.57438 0 1341000 -128.57438 -128.57438 -0.022659997 0.14333159 -0.060439488 -0.15087209 -128.57438 0 1341060 -128.57438 -128.57438 -0.00395369 -0.0046305026 -0.0024645395 -0.0047660279 -128.57438 0 Loop time of 1.14593 on 1 procs for 523 steps with 116 atoms 70.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.571653681 -128.574378895 -128.574378895 Force two-norm initial, final = 0.766053 2.07593e-05 Force max component initial, final = 0.746229 1.33658e-05 Final line search alpha, max atom move = 1 1.33658e-05 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94934 | 0.94934 | 0.94934 | 0.0 | 82.84 Neigh | 0.086721 | 0.086721 | 0.086721 | 0.0 | 7.57 Comm | 0.031107 | 0.031107 | 0.031107 | 0.0 | 2.71 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.01 Modify | 0.00054336 | 0.00054336 | 0.00054336 | 0.0 | 0.05 Other | | 0.0781 | | | 6.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48287 ave 48287 max 48287 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48287 Ave neighs/atom = 416.267 Neighbor list builds = 86 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1341060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1341060 -128.54068 -128.54068 64.305192 -20.364091 11.089481 202.19018 -128.54068 0 1341100 -128.54215 -128.54215 -19.951598 -48.275215 -9.1734154 -2.4061639 -128.54215 0 1341200 -128.54227 -128.54227 -0.28977318 -0.19641293 -0.15272161 -0.520185 -128.54227 0 1341300 -128.54227 -128.54227 1.1759773 1.0043407 1.2920551 1.2315361 -128.54227 0 1341400 -128.54227 -128.54227 0.053883846 0.03312707 0.048486428 0.080038042 -128.54227 0 1341500 -128.54227 -128.54227 0.036086834 0.03381193 0.031992845 0.042455728 -128.54227 0 1341600 -128.54227 -128.54227 0.061834033 0.053882841 0.063716319 0.067902939 -128.54227 0 1341700 -128.54227 -128.54227 0.062402398 -0.013909715 0.081679501 0.11943741 -128.54227 0 1341800 -128.54227 -128.54227 0.012535267 0.0078487954 0.014816106 0.014940899 -128.54227 0 1341900 -128.54227 -128.54227 -2.1996328e-05 -2.6607795e-05 -2.7714036e-05 -1.1667154e-05 -128.54227 0 1342000 -128.54227 -128.54227 -1.928696e-07 3.1357758e-07 -2.3441188e-06 1.4519325e-06 -128.54227 0 1342100 -128.54227 -128.54227 4.6281089e-10 -7.2200691e-09 4.9672804e-09 3.6412214e-09 -128.54227 0 1342119 -128.54227 -128.54227 -1.0386426e-10 3.7614366e-09 1.7465171e-08 -2.15382e-08 -128.54227 0 Loop time of 2.71633 on 1 procs for 1059 steps with 116 atoms 62.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.540681873 -128.542274613 -128.542274613 Force two-norm initial, final = 0.58219 7.86104e-11 Force max component initial, final = 0.56719 6.04196e-11 Final line search alpha, max atom move = 1 6.04196e-11 Iterations, force evaluations = 1059 2118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1004 | 2.1004 | 2.1004 | 0.0 | 77.33 Neigh | 0.243 | 0.243 | 0.243 | 0.0 | 8.95 Comm | 0.07747 | 0.07747 | 0.07747 | 0.0 | 2.85 Output | 0.00027442 | 0.00027442 | 0.00027442 | 0.0 | 0.01 Modify | 0.0012689 | 0.0012689 | 0.0012689 | 0.0 | 0.05 Other | | 0.2939 | | | 10.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48255 ave 48255 max 48255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48255 Ave neighs/atom = 415.991 Neighbor list builds = 100 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1342119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1342119 -128.51938 -128.51938 42.916036 -17.166418 7.5348131 138.37971 -128.51938 0 1342200 -128.52012 -128.52012 -3.8246482 -4.2179105 -4.2965903 -2.9594436 -128.52012 0 1342300 -128.52014 -128.52014 0.065750185 -0.32224398 0.32690374 0.1925908 -128.52014 0 1342400 -128.52014 -128.52014 0.036718215 0.027498217 0.17169705 -0.089040628 -128.52014 0 1342500 -128.52014 -128.52014 0.0046557143 0.048797772 0.096842896 -0.13167352 -128.52014 0 1342600 -128.52014 -128.52014 0.015400154 0.017371359 0.0072154949 0.021613608 -128.52014 0 1342700 -128.52014 -128.52014 0.0030298273 0.0060547414 0.00016392789 0.0028708124 -128.52014 0 1342800 -128.52014 -128.52014 0.0015121898 0.023859561 -0.017246913 -0.0020760783 -128.52014 0 1342900 -128.52014 -128.52014 -8.2450881e-07 4.5402429e-06 -6.1613846e-06 -8.5238472e-07 -128.52014 0 1343000 -128.52014 -128.52014 -2.1808414e-09 -1.5302053e-08 3.2771374e-10 8.431815e-09 -128.52014 0 1343061 -128.52014 -128.52014 7.6031265e-10 9.8481126e-10 2.6853497e-10 1.0275917e-09 -128.52014 0 Loop time of 1.67638 on 1 procs for 942 steps with 116 atoms 88.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.519377723 -128.520137022 -128.520137022 Force two-norm initial, final = 0.399482 7.42111e-12 Force max component initial, final = 0.388276 2.88329e-12 Final line search alpha, max atom move = 1 2.88329e-12 Iterations, force evaluations = 942 1884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3715 | 1.3715 | 1.3715 | 0.0 | 81.81 Neigh | 0.09305 | 0.09305 | 0.09305 | 0.0 | 5.55 Comm | 0.057082 | 0.057082 | 0.057082 | 0.0 | 3.41 Output | 0.00020576 | 0.00020576 | 0.00020576 | 0.0 | 0.01 Modify | 0.0011046 | 0.0011046 | 0.0011046 | 0.0 | 0.07 Other | | 0.1534 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48247 ave 48247 max 48247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48247 Ave neighs/atom = 415.922 Neighbor list builds = 90 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1343061 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1343061 -128.50754 -128.50754 26.24804 -5.662817 5.1230796 79.283857 -128.50754 0 1343100 -128.50777 -128.50777 -4.3430143 -2.7550901 -5.9748969 -4.299056 -128.50777 0 1343200 -128.50778 -128.50778 0.56660157 1.095117 -0.29239196 0.89707964 -128.50778 0 1343300 -128.50778 -128.50778 -0.3680945 -0.2011968 -0.17382263 -0.72926405 -128.50778 0 1343400 -128.50778 -128.50778 -0.10499604 -0.61107775 0.35580491 -0.059715259 -128.50778 0 1343500 -128.50778 -128.50778 0.0021740229 0.011861171 0.0013933698 -0.006732472 -128.50778 0 1343600 -128.50778 -128.50778 -0.00090097726 0.00023628852 -0.00024855023 -0.0026906701 -128.50778 0 1343646 -128.50778 -128.50778 -9.5438247e-05 5.7007879e-05 5.0154383e-05 -0.000393477 -128.50778 0 Loop time of 1.23751 on 1 procs for 585 steps with 116 atoms 75.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.507540008 -128.507784439 -128.507784439 Force two-norm initial, final = 0.227683 1.13678e-06 Force max component initial, final = 0.222496 1.10423e-06 Final line search alpha, max atom move = 1 1.10423e-06 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98371 | 0.98371 | 0.98371 | 0.0 | 79.49 Neigh | 0.064979 | 0.064979 | 0.064979 | 0.0 | 5.25 Comm | 0.059896 | 0.059896 | 0.059896 | 0.0 | 4.84 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.02 Modify | 0.00067043 | 0.00067043 | 0.00067043 | 0.0 | 0.05 Other | | 0.1281 | | | 10.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48263 ave 48263 max 48263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48263 Ave neighs/atom = 416.06 Neighbor list builds = 56 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1343646 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1343646 -128.50506 -128.50506 4.588427 -2.1691029 0.64380344 15.290581 -128.50506 0 1343700 -128.50507 -128.50507 -0.13283561 -0.16484423 -0.094280793 -0.13938182 -128.50507 0 1343800 -128.50507 -128.50507 -0.0038502517 -0.0090004716 -0.0052300611 0.0026797775 -128.50507 0 1343900 -128.50507 -128.50507 0.010090684 0.017575706 0.0007803232 0.011916023 -128.50507 0 1344000 -128.50507 -128.50507 -2.1141274e-06 2.8586861e-05 -2.2709482e-06 -3.2658295e-05 -128.50507 0 1344100 -128.50507 -128.50507 -6.5278103e-08 1.6989351e-07 -1.4535427e-07 -2.2037355e-07 -128.50507 0 1344200 -128.50507 -128.50507 -7.0280631e-10 4.2658723e-09 -6.1997306e-09 -1.7456063e-10 -128.50507 0 1344207 -128.50507 -128.50507 3.3573778e-09 -1.0840929e-09 7.2860808e-09 3.8701454e-09 -128.50507 0 Loop time of 0.967678 on 1 procs for 561 steps with 116 atoms 80.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.505060462 -128.505071427 -128.505071427 Force two-norm initial, final = 0.0443838 2.36869e-11 Force max component initial, final = 0.0429143 2.04494e-11 Final line search alpha, max atom move = 1 2.04494e-11 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81561 | 0.81561 | 0.81561 | 0.0 | 84.28 Neigh | 0.011944 | 0.011944 | 0.011944 | 0.0 | 1.23 Comm | 0.028187 | 0.028187 | 0.028187 | 0.0 | 2.91 Output | 0.00013733 | 0.00013733 | 0.00013733 | 0.0 | 0.01 Modify | 0.00057864 | 0.00057864 | 0.00057864 | 0.0 | 0.06 Other | | 0.1112 | | | 11.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48263 ave 48263 max 48263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48263 Ave neighs/atom = 416.06 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1344207 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1344207 -128.51196 -128.51196 -12.117534 5.9954366 -1.5230103 -40.825027 -128.51196 0 1344300 -128.51203 -128.51203 -0.14347783 -0.19174743 -0.20738817 -0.031297886 -128.51203 0 1344400 -128.51203 -128.51203 0.0011058955 0.0049409607 -0.0022659348 0.00064266056 -128.51203 0 1344500 -128.51203 -128.51203 -0.0081251287 -0.0076759126 -0.0035042621 -0.013195211 -128.51203 0 1344600 -128.51203 -128.51203 4.825538e-05 9.6400979e-05 -6.3458051e-07 4.899974e-05 -128.51203 0 1344700 -128.51203 -128.51203 4.6663671e-09 5.9289477e-09 3.3692671e-09 4.7008865e-09 -128.51203 0 1344723 -128.51203 -128.51203 9.3157845e-09 1.0673013e-08 6.9161467e-09 1.0358194e-08 -128.51203 0 Loop time of 1.24508 on 1 procs for 516 steps with 116 atoms 57.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.511958053 -128.512028687 -128.512028687 Force two-norm initial, final = 0.118171 4.63792e-11 Force max component initial, final = 0.114581 2.99537e-11 Final line search alpha, max atom move = 1 2.99537e-11 Iterations, force evaluations = 516 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0211 | 1.0211 | 1.0211 | 0.0 | 82.01 Neigh | 0.042262 | 0.042262 | 0.042262 | 0.0 | 3.39 Comm | 0.05379 | 0.05379 | 0.05379 | 0.0 | 4.32 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.01 Modify | 0.0005219 | 0.0005219 | 0.0005219 | 0.0 | 0.04 Other | | 0.1273 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48319 ave 48319 max 48319 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48319 Ave neighs/atom = 416.543 Neighbor list builds = 48 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1344723 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1344723 -128.52824 -128.52824 -30.947954 11.341314 -5.452506 -98.732671 -128.52824 0 1344800 -128.52864 -128.52864 -1.2626218 -5.5333105 6.215769 -4.470324 -128.52864 0 1344900 -128.52865 -128.52865 0.020181371 -0.024998109 -0.05646043 0.14200265 -128.52865 0 1345000 -128.52865 -128.52865 -0.12558869 -0.0077553666 -0.095477822 -0.27353289 -128.52865 0 1345100 -128.52865 -128.52865 0.00021952857 0.0046903627 -0.0013267168 -0.0027050602 -128.52865 0 1345200 -128.52865 -128.52865 -0.0033327762 -0.011791522 -0.0056927812 0.0074859743 -128.52865 0 1345300 -128.52865 -128.52865 -0.0024475987 -0.0058823617 0.00014347618 -0.0016039106 -128.52865 0 1345400 -128.52865 -128.52865 -0.0022727542 -0.0030012027 -0.0070291712 0.0032121113 -128.52865 0 1345500 -128.52865 -128.52865 0.00017420852 -0.00031949606 0.00052930847 0.00031281314 -128.52865 0 1345600 -128.52865 -128.52865 5.8295313e-08 1.9030515e-06 6.6884463e-07 -2.3970102e-06 -128.52865 0 1345700 -128.52865 -128.52865 5.1129475e-09 2.3228117e-09 1.7069685e-09 1.1309062e-08 -128.52865 0 1345733 -128.52865 -128.52865 3.5666582e-09 5.0712842e-09 2.0452527e-09 3.5834377e-09 -128.52865 0 Loop time of 2.14691 on 1 procs for 1010 steps with 116 atoms 65.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.528236101 -128.528648559 -128.528648559 Force two-norm initial, final = 0.284706 1.88113e-11 Force max component initial, final = 0.277094 1.42307e-11 Final line search alpha, max atom move = 1 1.42307e-11 Iterations, force evaluations = 1010 2020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6963 | 1.6963 | 1.6963 | 0.0 | 79.01 Neigh | 0.18627 | 0.18627 | 0.18627 | 0.0 | 8.68 Comm | 0.063304 | 0.063304 | 0.063304 | 0.0 | 2.95 Output | 0.00025296 | 0.00025296 | 0.00025296 | 0.0 | 0.01 Modify | 0.0010421 | 0.0010421 | 0.0010421 | 0.0 | 0.05 Other | | 0.1998 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48287 ave 48287 max 48287 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48287 Ave neighs/atom = 416.267 Neighbor list builds = 72 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1345733 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1345733 -128.55404 -128.55404 -48.663138 16.295797 -8.0990879 -154.18612 -128.55404 0 1345800 -128.55503 -128.55503 0.29914281 -2.2982571 4.8307601 -1.6350745 -128.55503 0 1345900 -128.55507 -128.55507 0.090269445 0.2111144 0.057683416 0.0020105156 -128.55507 0 1346000 -128.55507 -128.55507 -0.46465403 -0.19033108 -0.87210437 -0.33152664 -128.55507 0 1346100 -128.55507 -128.55507 -0.020700732 0.030210037 -0.015775814 -0.07653642 -128.55507 0 1346200 -128.55507 -128.55507 -0.0055294102 -0.018624748 -0.018136679 0.020173197 -128.55507 0 1346300 -128.55507 -128.55507 0.0043754524 0.0082293305 0.010891493 -0.0059944666 -128.55507 0 1346400 -128.55507 -128.55507 -0.0039608066 -0.0045890396 -0.0037186665 -0.0035747136 -128.55507 0 1346500 -128.55507 -128.55507 3.2015796e-06 0.00010362253 0.00012571166 -0.00021972945 -128.55507 0 1346600 -128.55507 -128.55507 -2.2004837e-07 -2.9301279e-07 -1.4573717e-07 -2.2139517e-07 -128.55507 0 Loop time of 2.25347 on 1 procs for 867 steps with 116 atoms 58.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.554042415 -128.555069276 -128.555069276 Force two-norm initial, final = 0.44413 1.10941e-09 Force max component initial, final = 0.432672 8.22072e-10 Final line search alpha, max atom move = 1 8.22072e-10 Iterations, force evaluations = 867 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7862 | 1.7862 | 1.7862 | 0.0 | 79.27 Neigh | 0.17258 | 0.17258 | 0.17258 | 0.0 | 7.66 Comm | 0.078676 | 0.078676 | 0.078676 | 0.0 | 3.49 Output | 0.00018263 | 0.00018263 | 0.00018263 | 0.0 | 0.01 Modify | 0.012694 | 0.012694 | 0.012694 | 0.0 | 0.56 Other | | 0.2031 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48303 ave 48303 max 48303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48303 Ave neighs/atom = 416.405 Neighbor list builds = 109 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1346600 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1346600 -128.5896 -128.5896 -66.765398 19.394212 -11.693142 -207.99726 -128.5896 0 1346700 -128.59148 -128.59148 1.0117674 1.4816356 0.63199576 0.92167077 -128.59148 0 1346800 -128.59151 -128.59151 -0.026263368 -0.011932099 -0.073932993 0.0070749874 -128.59151 0 1346900 -128.59151 -128.59151 0.011126335 0.0014372535 0.0064795309 0.025462222 -128.59151 0 1347000 -128.59151 -128.59151 -7.4277653e-06 -7.2468833e-06 -7.3266672e-06 -7.7097453e-06 -128.59151 0 1347100 -128.59151 -128.59151 4.6765125e-09 5.2862434e-09 -1.1957223e-09 9.9390164e-09 -128.59151 0 1347115 -128.59151 -128.59151 -1.3605649e-09 -2.0665362e-09 -9.2965428e-10 -1.0855044e-09 -128.59151 0 Loop time of 1.92705 on 1 procs for 515 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.58959935 -128.591507834 -128.591507834 Force two-norm initial, final = 0.598543 8.4679e-12 Force max component initial, final = 0.583565 5.7963e-12 Final line search alpha, max atom move = 1 5.7963e-12 Iterations, force evaluations = 515 1030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4351 | 1.4351 | 1.4351 | 0.0 | 74.47 Neigh | 0.24091 | 0.24091 | 0.24091 | 0.0 | 12.50 Comm | 0.077722 | 0.077722 | 0.077722 | 0.0 | 4.03 Output | 0.00012827 | 0.00012827 | 0.00012827 | 0.0 | 0.01 Modify | 0.00064707 | 0.00064707 | 0.00064707 | 0.0 | 0.03 Other | | 0.1726 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48359 ave 48359 max 48359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48359 Ave neighs/atom = 416.888 Neighbor list builds = 102 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1347115 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1347115 -128.6351 -128.6351 -84.363316 23.545614 -15.807724 -260.82784 -128.6351 0 1347200 -128.63806 -128.63806 -2.3779075 0.091926794 -3.3935367 -3.8321127 -128.63806 0 1347300 -128.63814 -128.63814 0.05296935 -0.79073024 1.2712762 -0.32163788 -128.63814 0 1347400 -128.63814 -128.63814 0.16783823 0.014167862 -0.16396134 0.65330816 -128.63814 0 1347500 -128.63814 -128.63814 0.011870941 0.012332707 -0.0081208317 0.031400947 -128.63814 0 1347600 -128.63814 -128.63814 0.00090955209 2.9200892e-05 -0.002132324 0.0048317794 -128.63814 0 1347700 -128.63814 -128.63814 4.3938405e-06 -1.870205e-05 3.2660161e-05 -7.7659008e-07 -128.63814 0 1347800 -128.63814 -128.63814 7.6508388e-08 9.1477279e-08 2.4661858e-08 1.1338603e-07 -128.63814 0 1347900 -128.63814 -128.63814 8.4656236e-09 -9.1502648e-08 -2.5309114e-08 1.4220863e-07 -128.63814 0 1347972 -128.63814 -128.63814 -2.2927535e-09 -4.8749068e-09 -3.8877639e-09 1.8844102e-09 -128.63814 0 Loop time of 2.43751 on 1 procs for 857 steps with 116 atoms 56.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.635098457 -128.638140718 -128.638140718 Force two-norm initial, final = 0.750393 2.49742e-11 Force max component initial, final = 0.731599 1.36687e-11 Final line search alpha, max atom move = 1 1.36687e-11 Iterations, force evaluations = 857 1714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8183 | 1.8183 | 1.8183 | 0.0 | 74.60 Neigh | 0.28925 | 0.28925 | 0.28925 | 0.0 | 11.87 Comm | 0.10586 | 0.10586 | 0.10586 | 0.0 | 4.34 Output | 0.0002203 | 0.0002203 | 0.0002203 | 0.0 | 0.01 Modify | 0.00094342 | 0.00094342 | 0.00094342 | 0.0 | 0.04 Other | | 0.2229 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48391 ave 48391 max 48391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48391 Ave neighs/atom = 417.164 Neighbor list builds = 148 Dangerous builds = 113 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1347972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1347972 -128.69055 -128.69055 -100.70475 25.006263 -18.028615 -309.0919 -128.69055 0 1348000 -128.6945 -128.6945 4.7257595 -3.8495026 9.9292844 8.0974967 -128.6945 0 1348100 -128.69487 -128.69487 -8.508603 -12.613668 0.15602873 -13.06817 -128.69487 0 1348200 -128.69492 -128.69492 0.45553626 -0.26523547 0.15840856 1.4734357 -128.69492 0 1348300 -128.69492 -128.69492 0.04229587 0.0044221249 0.15334653 -0.030881048 -128.69492 0 1348400 -128.69492 -128.69492 0.083797566 0.20942292 -0.011065374 0.053035147 -128.69492 0 1348500 -128.69492 -128.69492 0.00012940872 0.0026452005 -2.1386467e-05 -0.0022355878 -128.69492 0 1348600 -128.69492 -128.69492 1.1488522e-05 -1.2773005e-05 1.9709256e-05 2.7529315e-05 -128.69492 0 1348700 -128.69492 -128.69492 1.94145e-08 8.7841905e-08 -2.4903262e-07 2.1943422e-07 -128.69492 0 1348800 -128.69492 -128.69492 1.0067291e-08 -2.7332599e-09 1.9337062e-08 1.3598071e-08 -128.69492 0 1348879 -128.69492 -128.69492 -1.1860445e-10 -1.4734214e-09 1.4990986e-09 -3.8149048e-10 -128.69492 0 Loop time of 1.72528 on 1 procs for 907 steps with 116 atoms 85.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.690554336 -128.694923591 -128.694923591 Force two-norm initial, final = 0.888416 8.93178e-12 Force max component initial, final = 0.866693 4.20202e-12 Final line search alpha, max atom move = 1 4.20202e-12 Iterations, force evaluations = 907 1814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3637 | 1.3637 | 1.3637 | 0.0 | 79.05 Neigh | 0.14256 | 0.14256 | 0.14256 | 0.0 | 8.26 Comm | 0.055984 | 0.055984 | 0.055984 | 0.0 | 3.24 Output | 0.00022078 | 0.00022078 | 0.00022078 | 0.0 | 0.01 Modify | 0.0010428 | 0.0010428 | 0.0010428 | 0.0 | 0.06 Other | | 0.1617 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48421 ave 48421 max 48421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48421 Ave neighs/atom = 417.422 Neighbor list builds = 134 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1348879 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1348879 -128.75553 -128.75553 -113.88372 26.743229 -20.376718 -348.01767 -128.75553 0 1348900 -128.76039 -128.76039 -4.3678522 -9.5903037 -0.32619279 -3.1870601 -128.76039 0 1349000 -128.76117 -128.76117 0.56141275 -0.67232455 -1.9610864 4.3176492 -128.76117 0 1349100 -128.76123 -128.76123 -0.019417831 -0.028163418 -0.016171233 -0.013918842 -128.76123 0 1349200 -128.76123 -128.76123 -0.041020871 -0.08756193 -0.024691446 -0.010809236 -128.76123 0 1349300 -128.76123 -128.76123 -0.040395758 -0.038531848 -0.026018222 -0.056637204 -128.76123 0 1349400 -128.76123 -128.76123 -0.0039538212 0.00012260021 0.00017749563 -0.012161559 -128.76123 0 1349500 -128.76123 -128.76123 -0.015222633 -0.012634328 -0.016238791 -0.01679478 -128.76123 0 1349600 -128.76123 -128.76123 -0.012925511 -0.0085268554 -0.009736476 -0.020513201 -128.76123 0 1349700 -128.76123 -128.76123 -1.653722e-08 8.7676064e-07 -5.1831215e-07 -4.0806015e-07 -128.76123 0 1349800 -128.76123 -128.76123 5.6591199e-09 7.6279438e-09 4.7459743e-09 4.6034417e-09 -128.76123 0 1349802 -128.76123 -128.76123 1.6971163e-09 9.649235e-09 9.6705423e-09 -1.4228428e-08 -128.76123 0 Loop time of 1.88818 on 1 procs for 923 steps with 116 atoms 77.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.755527384 -128.7612325 -128.7612325 Force two-norm initial, final = 1.00027 1.01295e-10 Force max component initial, final = 0.975462 3.98819e-11 Final line search alpha, max atom move = 1 3.98819e-11 Iterations, force evaluations = 923 1846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4248 | 1.4248 | 1.4248 | 0.0 | 75.46 Neigh | 0.22902 | 0.22902 | 0.22902 | 0.0 | 12.13 Comm | 0.055805 | 0.055805 | 0.055805 | 0.0 | 2.96 Output | 0.00024009 | 0.00024009 | 0.00024009 | 0.0 | 0.01 Modify | 0.0010571 | 0.0010571 | 0.0010571 | 0.0 | 0.06 Other | | 0.1772 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48413 ave 48413 max 48413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48413 Ave neighs/atom = 417.353 Neighbor list builds = 136 Dangerous builds = 90 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1349802 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1349802 -128.82853 -128.82853 -126.07192 24.700411 -20.951673 -381.96449 -128.82853 0 1349900 -128.83536 -128.83536 -0.31631849 -1.8337998 -0.042344754 0.92718909 -128.83536 0 1350000 -128.83545 -128.83545 0.12937402 -0.55325901 -3.7190738 4.6604548 -128.83545 0 1350100 -128.83545 -128.83545 -0.33179388 -0.51740969 0.44651665 -0.92448861 -128.83545 0 1350200 -128.83545 -128.83545 -0.033826118 0.28138884 -0.017467571 -0.36539962 -128.83545 0 1350300 -128.83545 -128.83545 0.11167354 0.21417332 0.25922378 -0.13837648 -128.83545 0 1350400 -128.83545 -128.83545 0.071349044 -0.062380148 0.1625139 0.11391339 -128.83545 0 1350500 -128.83545 -128.83545 0.0038273139 -0.0017225011 0.0063808721 0.0068235707 -128.83545 0 1350600 -128.83545 -128.83545 0.00037581143 -0.00047273599 -0.00029038137 0.0018905516 -128.83545 0 1350699 -128.83545 -128.83545 -1.9425887e-05 -1.8480206e-05 -1.5321063e-05 -2.4476391e-05 -128.83545 0 Loop time of 1.9315 on 1 procs for 897 steps with 116 atoms 72.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.82853346 -128.835453897 -128.835453897 Force two-norm initial, final = 1.09634 9.6879e-08 Force max component initial, final = 1.07015 6.85783e-08 Final line search alpha, max atom move = 1 6.85783e-08 Iterations, force evaluations = 897 1794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4892 | 1.4892 | 1.4892 | 0.0 | 77.10 Neigh | 0.21779 | 0.21779 | 0.21779 | 0.0 | 11.28 Comm | 0.070919 | 0.070919 | 0.070919 | 0.0 | 3.67 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.01 Modify | 0.00092602 | 0.00092602 | 0.00092602 | 0.0 | 0.05 Other | | 0.1525 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48429 ave 48429 max 48429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48429 Ave neighs/atom = 417.491 Neighbor list builds = 192 Dangerous builds = 133 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1350699 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1350699 -128.90655 -128.90655 -128.12978 22.705674 -19.75069 -387.34433 -128.90655 0 1350700 -128.90684 -128.90684 54.511295 93.175693 74.958233 -4.6000421 -128.90684 0 1350800 -128.91391 -128.91391 8.2830311 -20.776819 29.108333 16.51758 -128.91391 0 1350900 -128.91399 -128.91399 -0.90319808 -3.181813 0.54649699 -0.074278256 -128.91399 0 1351000 -128.914 -128.914 -0.057323392 0.54880496 -0.37156538 -0.34920975 -128.914 0 1351100 -128.914 -128.914 0.28645956 0.36645501 0.39265544 0.10026822 -128.914 0 1351200 -128.914 -128.914 -0.17203127 -0.28962104 -0.00043068194 -0.2260421 -128.914 0 1351300 -128.914 -128.914 -0.0041035962 0.055991095 -0.051349792 -0.016952091 -128.914 0 1351400 -128.914 -128.914 0.058801335 0.012363075 -0.078672733 0.24271366 -128.914 0 1351500 -128.914 -128.914 -0.11035161 -0.15027715 -0.12421707 -0.056560601 -128.914 0 1351600 -128.914 -128.914 -0.16905068 -0.18080941 -0.096417979 -0.22992466 -128.914 0 1351700 -128.914 -128.914 -0.066992548 -0.013801788 -0.11717566 -0.070000198 -128.914 0 1351800 -128.914 -128.914 -0.016861487 -0.012009688 -0.012544476 -0.026030295 -128.914 0 1351900 -128.914 -128.914 -0.020181811 -0.021031582 -0.0082917183 -0.031222133 -128.914 0 1352000 -128.914 -128.914 -0.044538732 -0.053851268 -0.041861981 -0.037902947 -128.914 0 1352049 -128.914 -128.914 0.00208258 -0.0093000048 0.029662797 -0.014115052 -128.914 0 Loop time of 2.78826 on 1 procs for 1350 steps with 116 atoms 70.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.906545831 -128.913998055 -128.913998055 Force two-norm initial, final = 1.11199 0.000107623 Force max component initial, final = 1.08472 8.30337e-05 Final line search alpha, max atom move = 1 8.30337e-05 Iterations, force evaluations = 1350 2700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1652 | 2.1652 | 2.1652 | 0.0 | 77.65 Neigh | 0.26898 | 0.26898 | 0.26898 | 0.0 | 9.65 Comm | 0.082112 | 0.082112 | 0.082112 | 0.0 | 2.94 Output | 0.0003314 | 0.0003314 | 0.0003314 | 0.0 | 0.01 Modify | 0.0014703 | 0.0014703 | 0.0014703 | 0.0 | 0.05 Other | | 0.2702 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48477 ave 48477 max 48477 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48477 Ave neighs/atom = 417.905 Neighbor list builds = 151 Dangerous builds = 105 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1352049 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1352049 -128.98371 -128.98371 -124.06391 15.145522 -15.511061 -371.82619 -128.98371 0 1352100 -128.99038 -128.99038 -7.2752697 -10.258052 -16.326045 4.7582889 -128.99038 0 1352200 -128.99062 -128.99062 -0.066900492 -0.032053681 0.055503895 -0.22415169 -128.99062 0 1352300 -128.99062 -128.99062 -0.078921371 -0.75070212 0.13584898 0.37808902 -128.99062 0 1352400 -128.99062 -128.99062 0.03471244 0.20883644 -0.1917248 0.087025688 -128.99062 0 1352500 -128.99062 -128.99062 -0.058464469 -0.18092329 0.042083279 -0.0365534 -128.99062 0 1352600 -128.99062 -128.99062 -0.059179066 -0.18075005 -0.11695379 0.12016664 -128.99062 0 1352700 -128.99062 -128.99062 -0.065857643 -0.072033185 -0.1277714 0.0022316567 -128.99062 0 1352800 -128.99062 -128.99062 0.18386988 0.22530729 0.092725608 0.23357675 -128.99062 0 1352900 -128.99062 -128.99062 0.0052864974 0.010449858 0.015374219 -0.0099645846 -128.99062 0 1353000 -128.99062 -128.99062 2.5893895e-06 9.6915437e-06 5.0919082e-06 -7.0152834e-06 -128.99062 0 1353100 -128.99062 -128.99062 1.3395989e-07 2.2333521e-06 -1.9051619e-06 7.368942e-08 -128.99062 0 1353174 -128.99062 -128.99062 1.3289997e-06 1.5573472e-06 1.2138871e-06 1.2157648e-06 -128.99062 0 Loop time of 2.18491 on 1 procs for 1125 steps with 116 atoms 77.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.98370919 -128.990620284 -128.990620284 Force two-norm initial, final = 1.06609 6.49802e-09 Force max component initial, final = 1.04077 4.35667e-09 Final line search alpha, max atom move = 1 4.35667e-09 Iterations, force evaluations = 1125 2250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7758 | 1.7758 | 1.7758 | 0.0 | 81.28 Neigh | 0.11112 | 0.11112 | 0.11112 | 0.0 | 5.09 Comm | 0.077208 | 0.077208 | 0.077208 | 0.0 | 3.53 Output | 0.00026679 | 0.00026679 | 0.00026679 | 0.0 | 0.01 Modify | 0.0012364 | 0.0012364 | 0.0012364 | 0.0 | 0.06 Other | | 0.2192 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48461 ave 48461 max 48461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48461 Ave neighs/atom = 417.767 Neighbor list builds = 120 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1353174 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1353174 -129.05076 -129.05076 -109.441 2.5357131 -11.665565 -319.19314 -129.05076 0 1353200 -129.0552 -129.0552 3.1310008 9.4196786 -3.6477711 3.6210951 -129.0552 0 1353300 -129.05571 -129.05571 5.0195987 1.6480242 9.2276476 4.1831242 -129.05571 0 1353400 -129.05574 -129.05574 0.42281882 -0.70699383 0.048946468 1.9265038 -129.05574 0 1353500 -129.05574 -129.05574 -0.016836666 0.049279036 -0.055558256 -0.044230777 -129.05574 0 1353600 -129.05574 -129.05574 -0.0004312654 -0.013491028 0.013396739 -0.0011995072 -129.05574 0 1353700 -129.05574 -129.05574 -0.0034768164 -0.0052315044 -0.0018879754 -0.0033109693 -129.05574 0 1353800 -129.05574 -129.05574 -2.3774154e-06 -6.4554988e-06 5.108968e-07 -1.1876441e-06 -129.05574 0 1353900 -129.05574 -129.05574 4.6963445e-08 1.1409357e-07 1.4159057e-08 1.2637706e-08 -129.05574 0 1353934 -129.05574 -129.05574 -2.3095712e-09 2.2725969e-09 2.2542639e-10 -9.4267369e-09 -129.05574 0 Loop time of 1.69317 on 1 procs for 760 steps with 116 atoms 73.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.050757795 -129.055742164 -129.055742164 Force two-norm initial, final = 0.913819 4.0542e-11 Force max component initial, final = 0.893059 2.63767e-11 Final line search alpha, max atom move = 1 2.63767e-11 Iterations, force evaluations = 760 1520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1968 | 1.1968 | 1.1968 | 0.0 | 70.68 Neigh | 0.31308 | 0.31308 | 0.31308 | 0.0 | 18.49 Comm | 0.060002 | 0.060002 | 0.060002 | 0.0 | 3.54 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.01 Modify | 0.00088477 | 0.00088477 | 0.00088477 | 0.0 | 0.05 Other | | 0.1223 | | | 7.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48499 ave 48499 max 48499 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48499 Ave neighs/atom = 418.095 Neighbor list builds = 134 Dangerous builds = 86 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1353934 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1353934 -129.09584 -129.09584 -70.597474 -7.1025612 1.0623742 -205.75224 -129.09584 0 1354000 -129.09785 -129.09785 3.0968235 -6.2720995 -1.9980907 17.560661 -129.09785 0 1354100 -129.09791 -129.09791 0.039666906 -1.8117018 1.2799878 0.65071472 -129.09791 0 1354200 -129.09791 -129.09791 0.59610783 0.15406233 1.721032 -0.086770886 -129.09791 0 1354300 -129.09791 -129.09791 0.063356176 -0.75449723 0.89037735 0.05418841 -129.09791 0 1354400 -129.09791 -129.09791 0.081967375 0.093144172 0.089539891 0.063218061 -129.09791 0 1354500 -129.09791 -129.09791 0.018828944 0.010642097 -0.0098192379 0.055663974 -129.09791 0 1354508 -129.09791 -129.09791 0.0014922907 -0.0045894369 0.005358651 0.0037076579 -129.09791 0 Loop time of 1.15168 on 1 procs for 574 steps with 116 atoms 90.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.095838542 -129.097913707 -129.097913707 Force two-norm initial, final = 0.58941 3.65043e-05 Force max component initial, final = 0.575458 1.49841e-05 Final line search alpha, max atom move = 1 1.49841e-05 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83638 | 0.83638 | 0.83638 | 0.0 | 72.62 Neigh | 0.15144 | 0.15144 | 0.15144 | 0.0 | 13.15 Comm | 0.040811 | 0.040811 | 0.040811 | 0.0 | 3.54 Output | 0.0001483 | 0.0001483 | 0.0001483 | 0.0 | 0.01 Modify | 0.00068355 | 0.00068355 | 0.00068355 | 0.0 | 0.06 Other | | 0.1222 | | | 10.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48585 ave 48585 max 48585 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48585 Ave neighs/atom = 418.836 Neighbor list builds = 124 Dangerous builds = 86 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1354508 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1354508 -129.10814 -129.10814 -18.68014 -21.130711 16.364867 -51.274575 -129.10814 0 1354600 -129.10827 -129.10827 -0.71260084 -0.1813845 -0.74062214 -1.2157959 -129.10827 0 1354700 -129.10827 -129.10827 0.010730207 0.37202735 -0.33869222 -0.0011445123 -129.10827 0 1354800 -129.10827 -129.10827 -0.036492192 0.017065478 -0.21338731 0.086845262 -129.10827 0 1354900 -129.10827 -129.10827 0.0048646422 0.0063696369 0.0018805491 0.0063437405 -129.10827 0 1354948 -129.10827 -129.10827 4.2911863e-05 -0.00016454753 -3.9651513e-05 0.00033293463 -129.10827 0 Loop time of 0.850048 on 1 procs for 440 steps with 116 atoms 88.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.108144867 -129.108270428 -129.108270428 Force two-norm initial, final = 0.164752 1.07356e-06 Force max component initial, final = 0.143375 9.30971e-07 Final line search alpha, max atom move = 1 9.30971e-07 Iterations, force evaluations = 440 880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68374 | 0.68374 | 0.68374 | 0.0 | 80.44 Neigh | 0.050786 | 0.050786 | 0.050786 | 0.0 | 5.97 Comm | 0.027869 | 0.027869 | 0.027869 | 0.0 | 3.28 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.01 Modify | 0.00055361 | 0.00055361 | 0.00055361 | 0.0 | 0.07 Other | | 0.08698 | | | 10.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48593 ave 48593 max 48593 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48593 Ave neighs/atom = 418.905 Neighbor list builds = 46 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1354948 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1354948 -129.08504 -129.08504 37.650585 -36.604192 32.56769 116.98826 -129.08504 0 1355000 -129.08565 -129.08565 1.8481902 6.1521575 2.8991881 -3.5067751 -129.08565 0 1355100 -129.08568 -129.08568 -0.050527465 -0.8157999 -0.21616183 0.88037934 -129.08568 0 1355200 -129.08568 -129.08568 0.066387005 0.016691926 0.082355953 0.10011314 -129.08568 0 1355300 -129.08568 -129.08568 -0.040403833 -0.056701039 -0.011805507 -0.052704954 -129.08568 0 1355400 -129.08568 -129.08568 -0.0083736003 -0.0014079715 -0.012712519 -0.01100031 -129.08568 0 1355500 -129.08568 -129.08568 6.0175672e-06 2.0156009e-05 -4.7858522e-05 4.5755215e-05 -129.08568 0 1355562 -129.08568 -129.08568 -9.4424469e-06 -5.8438007e-05 -2.0339234e-05 5.0449901e-05 -129.08568 0 Loop time of 1.01301 on 1 procs for 614 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.085042049 -129.085680643 -129.085680643 Force two-norm initial, final = 0.3621 2.23481e-07 Force max component initial, final = 0.327108 1.63433e-07 Final line search alpha, max atom move = 1 1.63433e-07 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79523 | 0.79523 | 0.79523 | 0.0 | 78.50 Neigh | 0.076828 | 0.076828 | 0.076828 | 0.0 | 7.58 Comm | 0.03815 | 0.03815 | 0.03815 | 0.0 | 3.77 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.02 Modify | 0.00069499 | 0.00069499 | 0.00069499 | 0.0 | 0.07 Other | | 0.102 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48513 ave 48513 max 48513 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48513 Ave neighs/atom = 418.216 Neighbor list builds = 70 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1355562 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1355562 -129.03455 -129.03455 89.20002 -41.929893 46.262262 263.26769 -129.03455 0 1355600 -129.03729 -129.03729 -2.147967 -3.9392258 -1.9914913 -0.51318404 -129.03729 0 1355700 -129.03751 -129.03751 1.9672141 3.6180567 3.9608563 -1.6772706 -129.03751 0 1355800 -129.03752 -129.03752 -0.17570045 -0.020134746 -0.38882861 -0.118138 -129.03752 0 1355900 -129.03752 -129.03752 0.45367468 0.37562106 0.42774111 0.55766189 -129.03752 0 1356000 -129.03752 -129.03752 -0.045589705 -0.021133815 -0.04408045 -0.07155485 -129.03752 0 1356100 -129.03752 -129.03752 -0.030560494 -0.052823882 -0.016985161 -0.02187244 -129.03752 0 1356200 -129.03752 -129.03752 -0.0099032193 0.010914408 -0.023351983 -0.017272083 -129.03752 0 1356300 -129.03752 -129.03752 0.00032146556 0.0031446696 0.0076605532 -0.0098408261 -129.03752 0 1356400 -129.03752 -129.03752 -0.0011258854 -0.0026740614 0.0014798883 -0.0021834831 -129.03752 0 1356476 -129.03752 -129.03752 0.0015630104 0.0006420219 0.0032710527 0.00077595662 -129.03752 0 Loop time of 1.71686 on 1 procs for 914 steps with 116 atoms 86.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.034545562 -129.037518793 -129.037518793 Force two-norm initial, final = 0.773678 1.0849e-05 Force max component initial, final = 0.736198 9.14868e-06 Final line search alpha, max atom move = 1 9.14868e-06 Iterations, force evaluations = 914 1828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3469 | 1.3469 | 1.3469 | 0.0 | 78.45 Neigh | 0.13344 | 0.13344 | 0.13344 | 0.0 | 7.77 Comm | 0.060219 | 0.060219 | 0.060219 | 0.0 | 3.51 Output | 0.00024939 | 0.00024939 | 0.00024939 | 0.0 | 0.01 Modify | 0.0010245 | 0.0010245 | 0.0010245 | 0.0 | 0.06 Other | | 0.1751 | | | 10.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48467 ave 48467 max 48467 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48467 Ave neighs/atom = 417.819 Neighbor list builds = 126 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1356476 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1356476 -128.9697 -128.9697 120.58899 -45.805132 51.080411 356.4917 -128.9697 0 1356500 -128.97431 -128.97431 20.35009 36.01888 18.804477 6.2269134 -128.97431 0 1356600 -128.97482 -128.97482 0.014413291 -1.7912089 -2.5643101 4.3987588 -128.97482 0 1356700 -128.97485 -128.97485 -1.2226441 -2.5493109 -1.0543234 -0.064298028 -128.97485 0 1356800 -128.97486 -128.97486 -0.16720639 -0.15598718 0.14755099 -0.49318299 -128.97486 0 1356900 -128.97486 -128.97486 0.011203717 0.01549706 0.012729642 0.0053844497 -128.97486 0 1357000 -128.97486 -128.97486 -3.3795923e-05 -8.3949097e-05 -0.00080663979 0.00078920112 -128.97486 0 1357100 -128.97486 -128.97486 0.00041418384 0.00054743648 5.1937753e-05 0.0006431773 -128.97486 0 1357200 -128.97486 -128.97486 3.4099446e-08 -3.3639938e-07 -9.8547586e-07 1.4241736e-06 -128.97486 0 1357282 -128.97486 -128.97486 -1.0155097e-09 -2.2989201e-09 -1.9963031e-09 1.248694e-09 -128.97486 0 Loop time of 1.53604 on 1 procs for 806 steps with 116 atoms 83.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.969696126 -128.974855549 -128.974855549 Force two-norm initial, final = 1.03801 1.22704e-11 Force max component initial, final = 0.997146 6.43357e-12 Final line search alpha, max atom move = 1 6.43357e-12 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1694 | 1.1694 | 1.1694 | 0.0 | 76.13 Neigh | 0.13009 | 0.13009 | 0.13009 | 0.0 | 8.47 Comm | 0.049665 | 0.049665 | 0.049665 | 0.0 | 3.23 Output | 0.00021362 | 0.00021362 | 0.00021362 | 0.0 | 0.01 Modify | 0.00087786 | 0.00087786 | 0.00087786 | 0.0 | 0.06 Other | | 0.1858 | | | 12.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48427 ave 48427 max 48427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48427 Ave neighs/atom = 417.474 Neighbor list builds = 126 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1357282 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1357282 -128.9018 -128.9018 128.2692 -50.998534 50.527775 385.27835 -128.9018 0 1357300 -128.90694 -128.90694 4.1598815 18.987945 -18.161429 11.653129 -128.90694 0 1357400 -128.90774 -128.90774 0.93169057 1.4460614 0.8738986 0.47511168 -128.90774 0 1357500 -128.90777 -128.90777 0.076295809 0.10684601 0.11436593 0.0076754931 -128.90777 0 1357600 -128.90777 -128.90777 0.10176368 0.15201955 0.088483145 0.064788352 -128.90777 0 1357700 -128.90777 -128.90777 -0.0013001619 -0.0021814837 -0.0047805336 0.0030615316 -128.90777 0 1357712 -128.90777 -128.90777 -0.00025960862 -0.00037586422 8.4041545e-07 -0.00040380206 -128.90777 0 Loop time of 1.00296 on 1 procs for 430 steps with 116 atoms 71.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.901804944 -128.907770832 -128.907770832 Force two-norm initial, final = 1.1211 3.24627e-06 Force max component initial, final = 1.07804 1.1298e-06 Final line search alpha, max atom move = 1 1.1298e-06 Iterations, force evaluations = 430 860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72485 | 0.72485 | 0.72485 | 0.0 | 72.27 Neigh | 0.15294 | 0.15294 | 0.15294 | 0.0 | 15.25 Comm | 0.028286 | 0.028286 | 0.028286 | 0.0 | 2.82 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.01 Modify | 0.00045466 | 0.00045466 | 0.00045466 | 0.0 | 0.05 Other | | 0.09631 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48419 ave 48419 max 48419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48419 Ave neighs/atom = 417.405 Neighbor list builds = 114 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1357712 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1357712 -128.83763 -128.83763 129.01519 -43.4865 46.600801 383.93127 -128.83763 0 1357800 -128.84324 -128.84324 1.5736429 2.8310549 0.019969049 1.8699048 -128.84324 0 1357900 -128.84332 -128.84332 0.51376203 0.47783459 0.67056391 0.3928876 -128.84332 0 1358000 -128.84332 -128.84332 -0.047663818 0.030216485 -0.060414128 -0.11279381 -128.84332 0 1358100 -128.84332 -128.84332 0.00061458664 0.00053583708 0.00036518125 0.00094274159 -128.84332 0 1358200 -128.84332 -128.84332 2.1634494e-05 -0.00029487028 0.000669059 -0.00030928523 -128.84332 0 1358300 -128.84332 -128.84332 -2.3662771e-07 -2.6635495e-07 -3.4463924e-07 -9.8888941e-08 -128.84332 0 1358400 -128.84332 -128.84332 -4.190842e-08 -1.0306923e-07 3.6570649e-08 -5.9226679e-08 -128.84332 0 1358500 -128.84332 -128.84332 -2.1702045e-09 4.8138118e-09 -8.2328804e-09 -3.091545e-09 -128.84332 0 Loop time of 1.29272 on 1 procs for 788 steps with 116 atoms 88.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.837633137 -128.84332005 -128.84332005 Force two-norm initial, final = 1.11256 3.02158e-11 Force max component initial, final = 1.07468 2.30528e-11 Final line search alpha, max atom move = 1 2.30528e-11 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0554 | 1.0554 | 1.0554 | 0.0 | 81.64 Neigh | 0.082875 | 0.082875 | 0.082875 | 0.0 | 6.41 Comm | 0.042637 | 0.042637 | 0.042637 | 0.0 | 3.30 Output | 0.00013542 | 0.00013542 | 0.00013542 | 0.0 | 0.01 Modify | 0.00082493 | 0.00082493 | 0.00082493 | 0.0 | 0.06 Other | | 0.1108 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48395 ave 48395 max 48395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48395 Ave neighs/atom = 417.198 Neighbor list builds = 84 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1358500 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1358500 -128.78106 -128.78106 113.55096 -41.866507 40.185845 342.33353 -128.78106 0 1358600 -128.78561 -128.78561 1.3235361 -0.085542956 2.7443167 1.3118345 -128.78561 0 1358700 -128.78566 -128.78566 -0.40366059 0.31951149 -0.40642218 -1.1240711 -128.78566 0 1358800 -128.78566 -128.78566 -0.099738693 -0.037231882 -0.13264184 -0.12934235 -128.78566 0 1358900 -128.78566 -128.78566 -0.075999879 -0.098941928 0.070879249 -0.19993696 -128.78566 0 1359000 -128.78566 -128.78566 -0.031298918 -0.0017367241 -0.089931129 -0.0022288995 -128.78566 0 1359100 -128.78566 -128.78566 0.048398218 0.028013621 0.069215643 0.047965389 -128.78566 0 1359200 -128.78566 -128.78566 -0.019727454 -0.0096032541 -0.026753052 -0.022826056 -128.78566 0 1359300 -128.78566 -128.78566 0.033920187 0.049357201 -0.04258466 0.094988021 -128.78566 0 1359333 -128.78566 -128.78566 -0.027248099 -0.056312185 -0.010992516 -0.014439596 -128.78566 0 Loop time of 1.8626 on 1 procs for 833 steps with 116 atoms 72.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.781063433 -128.785656318 -128.785656318 Force two-norm initial, final = 0.993041 0.000167374 Force max component initial, final = 0.958621 0.000157757 Final line search alpha, max atom move = 1 0.000157757 Iterations, force evaluations = 833 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4726 | 1.4726 | 1.4726 | 0.0 | 79.06 Neigh | 0.12596 | 0.12596 | 0.12596 | 0.0 | 6.76 Comm | 0.064847 | 0.064847 | 0.064847 | 0.0 | 3.48 Output | 0.00021362 | 0.00021362 | 0.00021362 | 0.0 | 0.01 Modify | 0.00094175 | 0.00094175 | 0.00094175 | 0.0 | 0.05 Other | | 0.198 | | | 10.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48317 ave 48317 max 48317 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48317 Ave neighs/atom = 416.526 Neighbor list builds = 126 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1359333 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1359333 -128.73358 -128.73358 96.377556 -35.274477 32.799624 291.60752 -128.73358 0 1359400 -128.73683 -128.73683 4.174291 -16.751826 -10.432956 39.707655 -128.73683 0 1359500 -128.7369 -128.7369 -0.86018359 2.8904914 -5.0945208 -0.37652135 -128.7369 0 1359600 -128.73691 -128.73691 -0.11558407 -0.11994071 0.0058171396 -0.23262864 -128.73691 0 1359700 -128.73691 -128.73691 0.0067469431 0.017060588 0.030262655 -0.027082414 -128.73691 0 1359800 -128.73691 -128.73691 -0.043341401 -0.017814783 -0.046778642 -0.065430778 -128.73691 0 1359900 -128.73691 -128.73691 0.00052313442 0.0012254503 0.0010347714 -0.00069081841 -128.73691 0 1360000 -128.73691 -128.73691 -4.6094225e-05 -3.636177e-05 0.00029496579 -0.00039688669 -128.73691 0 1360100 -128.73691 -128.73691 9.9342054e-09 5.0752287e-07 -1.2466099e-06 7.6888966e-07 -128.73691 0 1360194 -128.73691 -128.73691 -2.0083916e-08 -4.5970049e-08 -1.1976265e-08 -2.3054326e-09 -128.73691 0 Loop time of 1.85076 on 1 procs for 861 steps with 116 atoms 78.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.73357821 -128.73691424 -128.73691424 Force two-norm initial, final = 0.845245 1.33528e-10 Force max component initial, final = 0.816867 1.28821e-10 Final line search alpha, max atom move = 1 1.28821e-10 Iterations, force evaluations = 861 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.342 | 1.342 | 1.342 | 0.0 | 72.51 Neigh | 0.2084 | 0.2084 | 0.2084 | 0.0 | 11.26 Comm | 0.085653 | 0.085653 | 0.085653 | 0.0 | 4.63 Output | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.01 Modify | 0.0017924 | 0.0017924 | 0.0017924 | 0.0 | 0.10 Other | | 0.2127 | | | 11.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7447 ave 7447 max 7447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48319 ave 48319 max 48319 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48319 Ave neighs/atom = 416.543 Neighbor list builds = 162 Dangerous builds = 98 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1360194 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1360194 -128.69593 -128.69593 76.688867 -28.292369 25.758724 232.60025 -128.69593 0 1360200 -128.69735 -128.69735 -58.542148 -93.376365 -65.986636 -16.263442 -128.69735 0 1360300 -128.69805 -128.69805 -1.0597566 -1.4206504 -1.151322 -0.60729727 -128.69805 0 1360400 -128.69808 -128.69808 0.64006903 0.44533151 0.69328698 0.78158859 -128.69808 0 1360500 -128.69808 -128.69808 0.16941588 -0.11744367 0.54685064 0.078840679 -128.69808 0 1360600 -128.69808 -128.69808 0.12246554 0.28326036 -0.047950367 0.13208663 -128.69808 0 1360700 -128.69808 -128.69808 0.029903771 -0.010473139 0.13937514 -0.039190689 -128.69808 0 1360800 -128.69808 -128.69808 0.0091117668 0.0043120287 0.038549669 -0.015526397 -128.69808 0 1360900 -128.69808 -128.69808 -0.12191553 -0.16173629 -0.13637581 -0.067634479 -128.69808 0 1360982 -128.69808 -128.69808 -0.00048175843 -0.0028925863 0.0028130921 -0.001365781 -128.69808 0 Loop time of 1.47645 on 1 procs for 788 steps with 116 atoms 87.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.695934445 -128.698075919 -128.698075919 Force two-norm initial, final = 0.674154 1.26088e-05 Force max component initial, final = 0.651776 8.10777e-06 Final line search alpha, max atom move = 1 8.10777e-06 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1606 | 1.1606 | 1.1606 | 0.0 | 78.61 Neigh | 0.12345 | 0.12345 | 0.12345 | 0.0 | 8.36 Comm | 0.050282 | 0.050282 | 0.050282 | 0.0 | 3.41 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.01 Modify | 0.00090694 | 0.00090694 | 0.00090694 | 0.0 | 0.06 Other | | 0.141 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48335 ave 48335 max 48335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48335 Ave neighs/atom = 416.681 Neighbor list builds = 118 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1360982 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1360982 -128.66827 -128.66827 55.914673 -21.63283 18.475511 170.90134 -128.66827 0 1361000 -128.66926 -128.66926 -4.4316385 -1.7911723 -3.1543933 -8.3493498 -128.66926 0 1361100 -128.66943 -128.66943 0.055146192 -1.3983727 0.29595695 1.2678543 -128.66943 0 1361200 -128.66944 -128.66944 0.062978918 -0.015127797 -0.11700093 0.32106548 -128.66944 0 1361300 -128.66944 -128.66944 -0.0073624137 0.049078384 -0.19179654 0.12063092 -128.66944 0 1361400 -128.66944 -128.66944 -0.010305036 0.018817864 0.042557076 -0.092290047 -128.66944 0 1361500 -128.66944 -128.66944 -0.023183258 -0.043855554 0.01716645 -0.04286067 -128.66944 0 1361600 -128.66944 -128.66944 0.022650872 0.045499849 -0.016532542 0.038985309 -128.66944 0 1361700 -128.66944 -128.66944 0.00024407601 0.0020443015 0.0014609906 -0.002773064 -128.66944 0 1361800 -128.66944 -128.66944 3.4858919e-05 0.00010760486 5.5726214e-05 -5.8754319e-05 -128.66944 0 1361900 -128.66944 -128.66944 1.1263006e-06 1.2132159e-06 1.0054684e-06 1.1602175e-06 -128.66944 0 1361943 -128.66944 -128.66944 -5.0548208e-09 1.2245095e-07 -6.2849938e-08 -7.4765476e-08 -128.66944 0 Loop time of 1.91188 on 1 procs for 961 steps with 116 atoms 81.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.668267001 -128.669440174 -128.669440174 Force two-norm initial, final = 0.495474 4.40877e-10 Force max component initial, final = 0.47901 3.43286e-10 Final line search alpha, max atom move = 1 3.43286e-10 Iterations, force evaluations = 961 1922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5362 | 1.5362 | 1.5362 | 0.0 | 80.35 Neigh | 0.12064 | 0.12064 | 0.12064 | 0.0 | 6.31 Comm | 0.082043 | 0.082043 | 0.082043 | 0.0 | 4.29 Output | 0.00025249 | 0.00025249 | 0.00025249 | 0.0 | 0.01 Modify | 0.0010753 | 0.0010753 | 0.0010753 | 0.0 | 0.06 Other | | 0.1716 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48343 ave 48343 max 48343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48343 Ave neighs/atom = 416.75 Neighbor list builds = 118 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1361943 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1361943 -128.65072 -128.65072 35.792346 -16.151611 11.771663 111.75699 -128.65072 0 1362000 -128.65118 -128.65118 0.078961235 -0.7530446 0.14903936 0.84088895 -128.65118 0 1362100 -128.65121 -128.65121 -1.2005947 -2.0789896 -1.8610232 0.33822869 -128.65121 0 1362200 -128.65121 -128.65121 0.009404599 0.010511164 0.00084508046 0.016857552 -128.65121 0 1362256 -128.65121 -128.65121 0.0018053151 0.032093909 -0.012300443 -0.014377521 -128.65121 0 Loop time of 0.678527 on 1 procs for 313 steps with 116 atoms 82.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.650723011 -128.651208266 -128.651208266 Force two-norm initial, final = 0.32431 0.000106205 Force max component initial, final = 0.313299 8.99847e-05 Final line search alpha, max atom move = 1 8.99847e-05 Iterations, force evaluations = 313 626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4789 | 0.4789 | 0.4789 | 0.0 | 70.58 Neigh | 0.12328 | 0.12328 | 0.12328 | 0.0 | 18.17 Comm | 0.02187 | 0.02187 | 0.02187 | 0.0 | 3.22 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.01 Modify | 0.00037932 | 0.00037932 | 0.00037932 | 0.0 | 0.06 Other | | 0.05403 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48351 ave 48351 max 48351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48351 Ave neighs/atom = 416.819 Neighbor list builds = 68 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1362256 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1362256 -128.64318 -128.64318 15.694492 -4.5254067 4.1737137 47.435171 -128.64318 0 1362300 -128.64327 -128.64327 -0.67552808 2.6279262 -2.3872505 -2.26726 -128.64327 0 1362400 -128.64327 -128.64327 -0.23207961 0.45989543 -0.71876659 -0.43736768 -128.64327 0 1362500 -128.64328 -128.64328 0.011473695 0.055436036 -0.044032203 0.023017252 -128.64328 0 1362600 -128.64328 -128.64328 0.063173128 0.032235467 0.065838686 0.09144523 -128.64328 0 1362682 -128.64328 -128.64328 -0.024997866 -0.025741719 -0.019396358 -0.02985552 -128.64328 0 Loop time of 0.813328 on 1 procs for 426 steps with 116 atoms 83.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.643182252 -128.64327526 -128.64327526 Force two-norm initial, final = 0.136797 0.000128398 Force max component initial, final = 0.132996 8.37073e-05 Final line search alpha, max atom move = 1 8.37073e-05 Iterations, force evaluations = 426 852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62765 | 0.62765 | 0.62765 | 0.0 | 77.17 Neigh | 0.050908 | 0.050908 | 0.050908 | 0.0 | 6.26 Comm | 0.025594 | 0.025594 | 0.025594 | 0.0 | 3.15 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.01 Modify | 0.00050068 | 0.00050068 | 0.00050068 | 0.0 | 0.06 Other | | 0.1086 | | | 13.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48335 ave 48335 max 48335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48335 Ave neighs/atom = 416.681 Neighbor list builds = 44 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1362682 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1362682 -128.64559 -128.64559 -6.5562751 0.95618318 -4.2930856 -16.331923 -128.64559 0 1362700 -128.6456 -128.6456 0.56856518 0.77029427 0.03726444 0.89813684 -128.6456 0 1362800 -128.6456 -128.6456 -0.24065092 -0.14966737 0.15779415 -0.73007953 -128.6456 0 1362900 -128.6456 -128.6456 -0.17071828 0.065064494 0.046913287 -0.62413262 -128.6456 0 1363000 -128.6456 -128.6456 0.21608485 0.1713525 0.40042063 0.076481412 -128.6456 0 1363100 -128.6456 -128.6456 0.083948864 0.077059914 0.054601713 0.12018497 -128.6456 0 1363200 -128.6456 -128.6456 0.0048183426 -0.011887723 -0.010968375 0.037311126 -128.6456 0 1363300 -128.6456 -128.6456 -0.0038493907 -0.0031185246 -0.0049332462 -0.0034964014 -128.6456 0 1363400 -128.6456 -128.6456 2.7399439e-05 0.00086028002 -0.002800976 0.0020228943 -128.6456 0 1363500 -128.6456 -128.6456 -1.4958409e-06 -5.4756474e-07 -1.4234424e-06 -2.5165156e-06 -128.6456 0 1363600 -128.6456 -128.6456 -2.3196308e-08 -8.168196e-09 -7.1898967e-08 1.047824e-08 -128.6456 0 1363624 -128.6456 -128.6456 -9.6752286e-10 4.2631792e-09 -1.7131158e-10 -6.9944362e-09 -128.6456 0 Loop time of 1.52094 on 1 procs for 942 steps with 116 atoms 92.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.645593668 -128.645602379 -128.645602379 Force two-norm initial, final = 0.0480461 2.3807e-11 Force max component initial, final = 0.0457931 1.96117e-11 Final line search alpha, max atom move = 1 1.96117e-11 Iterations, force evaluations = 942 1884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2785 | 1.2785 | 1.2785 | 0.0 | 84.06 Neigh | 0.012181 | 0.012181 | 0.012181 | 0.0 | 0.80 Comm | 0.063245 | 0.063245 | 0.063245 | 0.0 | 4.16 Output | 0.00028777 | 0.00028777 | 0.00028777 | 0.0 | 0.02 Modify | 0.0010805 | 0.0010805 | 0.0010805 | 0.0 | 0.07 Other | | 0.1657 | | | 10.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48359 ave 48359 max 48359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48359 Ave neighs/atom = 416.888 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1363624 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1363624 -128.65802 -128.65802 -23.054478 10.612205 -7.9469193 -71.828719 -128.65802 0 1363700 -128.65823 -128.65823 -2.0733894 0.76693052 -4.2379895 -2.7491092 -128.65823 0 1363800 -128.65824 -128.65824 -0.37546721 -0.13647067 -0.58760666 -0.40232431 -128.65824 0 1363900 -128.65824 -128.65824 0.21837234 0.26729364 0.11433653 0.27348685 -128.65824 0 1364000 -128.65824 -128.65824 0.10940125 -0.076680414 0.022875964 0.3820082 -128.65824 0 1364100 -128.65824 -128.65824 0.0057836499 0.0058235949 0.0023821882 0.0091451668 -128.65824 0 1364200 -128.65824 -128.65824 0.00068969341 0.0024929938 -0.00055531712 0.0001314036 -128.65824 0 1364300 -128.65824 -128.65824 2.0985143e-06 3.7826234e-06 -1.1405798e-06 3.6534993e-06 -128.65824 0 1364400 -128.65824 -128.65824 -5.5426116e-08 -3.5084755e-07 2.1783959e-07 -3.3270393e-08 -128.65824 0 1364500 -128.65824 -128.65824 -1.0616062e-08 1.1082608e-08 -1.9763807e-08 -2.3166986e-08 -128.65824 0 1364521 -128.65824 -128.65824 1.167659e-10 2.4770094e-10 -4.4200299e-10 5.4459975e-10 -128.65824 0 Loop time of 1.5528 on 1 procs for 897 steps with 116 atoms 89.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.65801833 -128.658237248 -128.658237248 Force two-norm initial, final = 0.208822 3.2781e-12 Force max component initial, final = 0.201396 1.52698e-12 Final line search alpha, max atom move = 1 1.52698e-12 Iterations, force evaluations = 897 1794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2555 | 1.2555 | 1.2555 | 0.0 | 80.86 Neigh | 0.054402 | 0.054402 | 0.054402 | 0.0 | 3.50 Comm | 0.072473 | 0.072473 | 0.072473 | 0.0 | 4.67 Output | 0.0002234 | 0.0002234 | 0.0002234 | 0.0 | 0.01 Modify | 0.0010102 | 0.0010102 | 0.0010102 | 0.0 | 0.07 Other | | 0.1691 | | | 10.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48383 ave 48383 max 48383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48383 Ave neighs/atom = 417.095 Neighbor list builds = 54 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1364521 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1364521 -128.68045 -128.68045 -43.078311 16.882994 -14.053056 -132.06487 -128.68045 0 1364600 -128.68116 -128.68116 -1.4785126 -2.1903908 3.9462992 -6.1914462 -128.68116 0 1364700 -128.68118 -128.68118 0.088685881 -0.45688361 0.099654975 0.62328627 -128.68118 0 1364800 -128.68118 -128.68118 -0.16054039 0.22541733 -0.29910913 -0.40792936 -128.68118 0 1364900 -128.68118 -128.68118 -0.0020809254 -0.0099941859 0.0093890896 -0.0056376798 -128.68118 0 1365000 -128.68118 -128.68118 -2.7461064e-05 -0.0021326103 0.00070815683 0.0013420702 -128.68118 0 1365100 -128.68118 -128.68118 -3.036882e-05 0.00034947781 -0.00013195883 -0.00030862544 -128.68118 0 1365200 -128.68118 -128.68118 3.5704595e-06 -1.0976893e-05 6.0970466e-06 1.5591225e-05 -128.68118 0 1365229 -128.68118 -128.68118 -1.3009688e-06 -5.2395182e-06 -2.5124674e-06 3.8490792e-06 -128.68118 0 Loop time of 1.30575 on 1 procs for 708 steps with 116 atoms 92.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.680452694 -128.681179628 -128.681179628 Force two-norm initial, final = 0.382459 1.99541e-08 Force max component initial, final = 0.370258 1.46869e-08 Final line search alpha, max atom move = 1 1.46869e-08 Iterations, force evaluations = 708 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99092 | 0.99092 | 0.99092 | 0.0 | 75.89 Neigh | 0.12922 | 0.12922 | 0.12922 | 0.0 | 9.90 Comm | 0.063021 | 0.063021 | 0.063021 | 0.0 | 4.83 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.01 Modify | 0.0008812 | 0.0008812 | 0.0008812 | 0.0 | 0.07 Other | | 0.1215 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48414 ave 48414 max 48414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48414 Ave neighs/atom = 417.362 Neighbor list builds = 118 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1365229 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1365229 -128.71292 -128.71292 -59.793316 22.574211 -19.533728 -182.42043 -128.71292 0 1365300 -128.71436 -128.71436 2.7177091 6.9319859 2.5400106 -1.3188691 -128.71436 0 1365400 -128.7144 -128.7144 -0.33084034 -0.67285224 -0.099495615 -0.22017317 -128.7144 0 1365500 -128.7144 -128.7144 -0.17262948 -0.37915 0.043460987 -0.18219943 -128.7144 0 1365600 -128.7144 -128.7144 0.12431182 0.14556128 0.30710023 -0.079726041 -128.7144 0 1365700 -128.7144 -128.7144 -0.10278159 -0.15948207 -0.11943148 -0.029431218 -128.7144 0 1365800 -128.7144 -128.7144 -0.064403652 -0.16334194 -0.10612275 0.076253733 -128.7144 0 1365900 -128.7144 -128.7144 0.054170196 0.10602749 0.07489818 -0.018415083 -128.7144 0 1366000 -128.7144 -128.7144 0.00027450082 0.00021441476 0.00051673604 9.2351675e-05 -128.7144 0 1366100 -128.7144 -128.7144 2.1089134e-07 2.522837e-06 -4.4889313e-06 2.5987684e-06 -128.7144 0 1366165 -128.7144 -128.7144 -1.367422e-08 -7.0405265e-09 -2.2137476e-09 -3.1768387e-08 -128.7144 0 Loop time of 2.45153 on 1 procs for 936 steps with 116 atoms 64.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.71292304 -128.714399129 -128.714399129 Force two-norm initial, final = 0.528619 3.75711e-10 Force max component initial, final = 0.511355 8.90528e-11 Final line search alpha, max atom move = 1 8.90528e-11 Iterations, force evaluations = 936 1872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9712 | 1.9712 | 1.9712 | 0.0 | 80.41 Neigh | 0.081991 | 0.081991 | 0.081991 | 0.0 | 3.34 Comm | 0.12057 | 0.12057 | 0.12057 | 0.0 | 4.92 Output | 0.00023389 | 0.00023389 | 0.00023389 | 0.0 | 0.01 Modify | 0.0011537 | 0.0011537 | 0.0011537 | 0.0 | 0.05 Other | | 0.2764 | | | 11.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7447 ave 7447 max 7447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48462 ave 48462 max 48462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48462 Ave neighs/atom = 417.776 Neighbor list builds = 78 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1366165 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1366165 -128.7553 -128.7553 -77.334569 26.348877 -25.628763 -232.72382 -128.7553 0 1366200 -128.75761 -128.75761 -39.951236 -14.754054 -53.480246 -51.619409 -128.75761 0 1366300 -128.75776 -128.75776 0.23699878 -0.28275912 0.88475243 0.10900303 -128.75776 0 1366400 -128.75776 -128.75776 0.13962043 -0.14926354 0.79149314 -0.2233683 -128.75776 0 1366500 -128.75776 -128.75776 -0.00021782096 -0.0036293505 -0.0074045848 0.010380472 -128.75776 0 1366570 -128.75776 -128.75776 0.00019660666 0.0045825018 -0.0036735454 -0.00031913643 -128.75776 0 Loop time of 0.883878 on 1 procs for 405 steps with 116 atoms 74.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.755301404 -128.757762696 -128.757762696 Force two-norm initial, final = 0.673843 1.65244e-05 Force max component initial, final = 0.65222 1.28385e-05 Final line search alpha, max atom move = 1 1.28385e-05 Iterations, force evaluations = 405 810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57975 | 0.57975 | 0.57975 | 0.0 | 65.59 Neigh | 0.18939 | 0.18939 | 0.18939 | 0.0 | 21.43 Comm | 0.026109 | 0.026109 | 0.026109 | 0.0 | 2.95 Output | 9.0361e-05 | 9.0361e-05 | 9.0361e-05 | 0.0 | 0.01 Modify | 0.00042129 | 0.00042129 | 0.00042129 | 0.0 | 0.05 Other | | 0.08812 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48462 ave 48462 max 48462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48462 Ave neighs/atom = 417.776 Neighbor list builds = 92 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1366570 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1366570 -128.80716 -128.80716 -90.211844 34.385256 -29.489388 -275.5314 -128.80716 0 1366600 -128.81037 -128.81037 4.3639607 -2.3943709 13.098262 2.3879911 -128.81037 0 1366700 -128.81069 -128.81069 1.88974 8.8667035 -5.0677103 1.8702269 -128.81069 0 1366800 -128.8107 -128.8107 -0.42079299 -0.044786206 -0.6813569 -0.53623585 -128.8107 0 1366900 -128.8107 -128.8107 0.020691833 0.13734602 -0.0082036163 -0.067066908 -128.8107 0 1367000 -128.8107 -128.8107 -0.065461973 -0.1599321 -0.10363236 0.06717854 -128.8107 0 1367100 -128.8107 -128.8107 -0.028320908 0.029505416 -0.069294932 -0.045173209 -128.8107 0 1367200 -128.8107 -128.8107 0.088135088 0.17083384 0.072787366 0.020784056 -128.8107 0 1367300 -128.8107 -128.8107 -0.040077046 -0.032599785 0.041123748 -0.1287551 -128.8107 0 1367400 -128.8107 -128.8107 -0.00025344355 -0.00024303351 0.00015647727 -0.00067377441 -128.8107 0 1367428 -128.8107 -128.8107 -6.6825096e-05 -9.8557136e-05 -5.6579214e-05 -4.5338938e-05 -128.8107 0 Loop time of 1.51241 on 1 procs for 858 steps with 116 atoms 83.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.807157362 -128.810701864 -128.810701864 Force two-norm initial, final = 0.798727 3.83026e-07 Force max component initial, final = 0.771971 2.76024e-07 Final line search alpha, max atom move = 1 2.76024e-07 Iterations, force evaluations = 858 1716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1797 | 1.1797 | 1.1797 | 0.0 | 78.00 Neigh | 0.13845 | 0.13845 | 0.13845 | 0.0 | 9.15 Comm | 0.048639 | 0.048639 | 0.048639 | 0.0 | 3.22 Output | 0.00020218 | 0.00020218 | 0.00020218 | 0.0 | 0.01 Modify | 0.00086951 | 0.00086951 | 0.00086951 | 0.0 | 0.06 Other | | 0.1446 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48502 ave 48502 max 48502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48502 Ave neighs/atom = 418.121 Neighbor list builds = 144 Dangerous builds = 99 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1367428 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1367428 -128.86717 -128.86717 -103.05962 37.580981 -35.224366 -311.53548 -128.86717 0 1367500 -128.87163 -128.87163 9.3844993 16.835791 4.5226682 6.7950386 -128.87163 0 1367600 -128.87177 -128.87177 -0.38070747 1.2448842 -2.2407762 -0.14623047 -128.87177 0 1367700 -128.87178 -128.87178 -0.030114987 -0.063690166 0.030505237 -0.057160031 -128.87178 0 1367800 -128.87178 -128.87178 0.0098760875 0.020584022 -0.0045618693 0.01360611 -128.87178 0 1367900 -128.87178 -128.87178 0.027449022 0.016902311 0.028795806 0.036648949 -128.87178 0 1368000 -128.87178 -128.87178 0.001511699 0.0054377873 -0.0012305004 0.00032781018 -128.87178 0 1368100 -128.87178 -128.87178 -0.0012926262 -0.00020693843 -0.0014657361 -0.0022052041 -128.87178 0 1368200 -128.87178 -128.87178 -0.0011613168 -0.0018361925 -0.00048123216 -0.0011665258 -128.87178 0 1368300 -128.87178 -128.87178 3.8932963e-07 5.9042024e-07 9.5049779e-07 -3.7292915e-07 -128.87178 0 1368400 -128.87178 -128.87178 8.6104768e-10 2.2700546e-09 4.3227495e-09 -4.009661e-09 -128.87178 0 1368500 -128.87178 -128.87178 3.866028e-09 5.1522506e-10 4.059323e-09 7.0235359e-09 -128.87178 0 1368508 -128.87178 -128.87178 1.1533821e-09 -2.4637069e-10 1.9733322e-09 1.7331848e-09 -128.87178 0 Loop time of 1.84128 on 1 procs for 1080 steps with 116 atoms 88.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.867171298 -128.871777894 -128.871777894 Force two-norm initial, final = 0.90312 8.10939e-12 Force max component initial, final = 0.872559 5.52519e-12 Final line search alpha, max atom move = 1 5.52519e-12 Iterations, force evaluations = 1080 2160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4073 | 1.4073 | 1.4073 | 0.0 | 76.43 Neigh | 0.20548 | 0.20548 | 0.20548 | 0.0 | 11.16 Comm | 0.075012 | 0.075012 | 0.075012 | 0.0 | 4.07 Output | 0.00024796 | 0.00024796 | 0.00024796 | 0.0 | 0.01 Modify | 0.0011287 | 0.0011287 | 0.0011287 | 0.0 | 0.06 Other | | 0.1521 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48494 ave 48494 max 48494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48494 Ave neighs/atom = 418.052 Neighbor list builds = 178 Dangerous builds = 128 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1368508 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1368508 -128.93279 -128.93279 -112.74227 38.158281 -41.609287 -334.77581 -128.93279 0 1368600 -128.93803 -128.93803 -6.3132804 -6.1615239 -7.1640199 -5.6142974 -128.93803 0 1368700 -128.93812 -128.93812 1.3190326 1.4021251 0.2093782 2.3455945 -128.93812 0 1368800 -128.93813 -128.93813 -0.55623285 -1.5654452 0.99938864 -1.102642 -128.93813 0 1368900 -128.93813 -128.93813 0.9409777 0.48115951 1.876437 0.46533664 -128.93813 0 1369000 -128.93813 -128.93813 0.012676526 0.0003991589 0.035011318 0.0026190997 -128.93813 0 1369065 -128.93813 -128.93813 -0.016354475 0.016721241 -0.038589194 -0.027195471 -128.93813 0 Loop time of 0.943724 on 1 procs for 557 steps with 116 atoms 92.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.932788486 -128.938126967 -128.938126967 Force two-norm initial, final = 0.970603 0.00014146 Force max component initial, final = 0.937302 0.000108006 Final line search alpha, max atom move = 1 0.000108006 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66453 | 0.66453 | 0.66453 | 0.0 | 70.42 Neigh | 0.15189 | 0.15189 | 0.15189 | 0.0 | 16.10 Comm | 0.035451 | 0.035451 | 0.035451 | 0.0 | 3.76 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.01 Modify | 0.00055504 | 0.00055504 | 0.00055504 | 0.0 | 0.06 Other | | 0.09117 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48486 ave 48486 max 48486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48486 Ave neighs/atom = 417.983 Neighbor list builds = 156 Dangerous builds = 103 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1369065 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1369065 -128.99914 -128.99914 -109.57206 40.259929 -43.377832 -325.59829 -128.99914 0 1369100 -129.00392 -129.00392 -38.414036 -56.271949 -22.095453 -36.874706 -129.00392 0 1369200 -129.00433 -129.00433 0.042045865 1.3344638 0.11066183 -1.3189881 -129.00433 0 1369300 -129.00434 -129.00434 0.28534581 0.70040052 -1.7413259 1.8969629 -129.00434 0 1369400 -129.00434 -129.00434 -0.00013155329 0.036963741 -0.046496731 0.0091383305 -129.00434 0 1369500 -129.00434 -129.00434 -0.037417239 -0.082960386 0.077939193 -0.10723053 -129.00434 0 1369600 -129.00434 -129.00434 -0.0011134546 0.0060222616 -0.0059896359 -0.0033729895 -129.00434 0 1369700 -129.00434 -129.00434 -5.3693244e-06 -5.9978093e-05 9.9937448e-05 -5.6067329e-05 -129.00434 0 1369800 -129.00434 -129.00434 -1.2967359e-07 -8.6323157e-06 1.4182082e-05 -5.9387867e-06 -129.00434 0 1369880 -129.00434 -129.00434 1.8547841e-08 7.3587432e-08 1.1969783e-07 -1.3764174e-07 -129.00434 0 Loop time of 1.98312 on 1 procs for 815 steps with 116 atoms 70.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.999142246 -129.004342795 -129.004342795 Force two-norm initial, final = 0.946468 5.51957e-10 Force max component initial, final = 0.911247 3.85241e-10 Final line search alpha, max atom move = 1 3.85241e-10 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4364 | 1.4364 | 1.4364 | 0.0 | 72.43 Neigh | 0.31573 | 0.31573 | 0.31573 | 0.0 | 15.92 Comm | 0.067653 | 0.067653 | 0.067653 | 0.0 | 3.41 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.01 Modify | 0.00098038 | 0.00098038 | 0.00098038 | 0.0 | 0.05 Other | | 0.1621 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48491 ave 48491 max 48491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48491 Ave neighs/atom = 418.026 Neighbor list builds = 174 Dangerous builds = 125 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1369880 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1369880 -129.05801 -129.05801 -97.853724 36.777929 -44.197288 -286.14181 -129.05801 0 1369900 -129.06146 -129.06146 -4.8937429 -10.656146 8.535581 -12.560664 -129.06146 0 1370000 -129.06194 -129.06194 -8.2615231 -19.788685 -5.3904946 0.39461011 -129.06194 0 1370100 -129.06197 -129.06197 -0.80072684 -1.6967784 -0.67009964 -0.035302469 -129.06197 0 1370200 -129.06197 -129.06197 -0.60593845 -0.16274184 -1.4417314 -0.21334214 -129.06197 0 1370300 -129.06197 -129.06197 0.32697076 0.40763271 0.24957742 0.32370214 -129.06197 0 1370400 -129.06197 -129.06197 -0.21819742 -0.24712964 -0.25968553 -0.14777708 -129.06197 0 1370500 -129.06197 -129.06197 -0.041511791 -0.1929803 -0.014961123 0.083406054 -129.06197 0 1370600 -129.06197 -129.06197 0.030074168 0.033477789 -0.031385463 0.088130179 -129.06197 0 1370700 -129.06197 -129.06197 -0.0039634339 -0.0051587021 -0.0030069625 -0.0037246371 -129.06197 0 1370800 -129.06197 -129.06197 0.0021541163 0.00099631457 0.0052358955 0.00023013869 -129.06197 0 1370900 -129.06197 -129.06197 0.00028663963 0.00021251783 0.00047324845 0.00017415262 -129.06197 0 1371000 -129.06197 -129.06197 -1.4440797e-07 -1.7438467e-08 -2.6349238e-07 -1.5229307e-07 -129.06197 0 1371089 -129.06197 -129.06197 -4.0636711e-09 -2.7187616e-09 -5.3527938e-09 -4.119458e-09 -129.06197 0 Loop time of 2.57887 on 1 procs for 1209 steps with 116 atoms 83.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.058011115 -129.061973755 -129.061973755 Force two-norm initial, final = 0.834224 2.33227e-11 Force max component initial, final = 0.800521 1.49717e-11 Final line search alpha, max atom move = 1 1.49717e-11 Iterations, force evaluations = 1209 2418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9676 | 1.9676 | 1.9676 | 0.0 | 76.30 Neigh | 0.26013 | 0.26013 | 0.26013 | 0.0 | 10.09 Comm | 0.098239 | 0.098239 | 0.098239 | 0.0 | 3.81 Output | 0.012569 | 0.012569 | 0.012569 | 0.0 | 0.49 Modify | 0.0015504 | 0.0015504 | 0.0015504 | 0.0 | 0.06 Other | | 0.2388 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48571 ave 48571 max 48571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48571 Ave neighs/atom = 418.716 Neighbor list builds = 192 Dangerous builds = 134 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1371089 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1371089 -129.09834 -129.09834 -64.442737 33.985082 -38.353067 -188.96023 -129.09834 0 1371100 -129.09975 -129.09975 49.906935 28.889264 59.045493 61.786048 -129.09975 0 1371200 -129.10006 -129.10006 0.11361974 -7.7988657 1.9556693 6.1840556 -129.10006 0 1371300 -129.10009 -129.10009 0.66410249 2.459047 0.19654918 -0.66328873 -129.10009 0 1371400 -129.10009 -129.10009 -0.001013131 0.0042818522 -0.032321523 0.025000278 -129.10009 0 1371500 -129.10009 -129.10009 -0.002204228 -0.019257919 0.06110681 -0.048461575 -129.10009 0 1371600 -129.10009 -129.10009 0.00026439942 0.00033078717 0.00015488731 0.00030752379 -129.10009 0 1371670 -129.10009 -129.10009 6.8603477e-05 9.9843184e-05 -8.3441777e-05 0.00018940902 -129.10009 0 Loop time of 1.1103 on 1 procs for 581 steps with 116 atoms 87.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.098336498 -129.10008718 -129.10008718 Force two-norm initial, final = 0.55961 6.46653e-07 Force max component initial, final = 0.528473 5.29757e-07 Final line search alpha, max atom move = 1 5.29757e-07 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82013 | 0.82013 | 0.82013 | 0.0 | 73.87 Neigh | 0.13133 | 0.13133 | 0.13133 | 0.0 | 11.83 Comm | 0.045434 | 0.045434 | 0.045434 | 0.0 | 4.09 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.01 Modify | 0.0006876 | 0.0006876 | 0.0006876 | 0.0 | 0.06 Other | | 0.1126 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48627 ave 48627 max 48627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48627 Ave neighs/atom = 419.198 Neighbor list builds = 130 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1371670 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1371670 -129.10842 -129.10842 -12.973438 28.724911 -24.984473 -42.660753 -129.10842 0 1371700 -129.10851 -129.10851 0.32285626 14.342633 -7.3849671 -5.9890971 -129.10851 0 1371800 -129.10852 -129.10852 0.17838421 -0.073330145 0.40531985 0.20316293 -129.10852 0 1371900 -129.10852 -129.10852 0.039226981 -0.19175278 0.12818366 0.18125007 -129.10852 0 1372000 -129.10852 -129.10852 -0.062948634 -0.091739756 -0.14836768 0.051261534 -129.10852 0 1372100 -129.10852 -129.10852 8.5408332e-05 -0.0032948371 -0.0037532723 0.0073043344 -129.10852 0 1372200 -129.10852 -129.10852 0.0015151357 -0.0022676682 0.0028049676 0.0040081076 -129.10852 0 1372300 -129.10852 -129.10852 2.2826878e-07 5.3898067e-05 -3.3142447e-05 -2.0070813e-05 -129.10852 0 1372400 -129.10852 -129.10852 -9.2599151e-09 -9.0507239e-08 5.5176498e-08 7.5509954e-09 -129.10852 0 1372407 -129.10852 -129.10852 9.8030663e-09 2.9659006e-08 -7.3057265e-09 7.0559198e-09 -129.10852 0 Loop time of 1.21891 on 1 procs for 737 steps with 116 atoms 92.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.108423168 -129.108518997 -129.108518997 Force two-norm initial, final = 0.162168 4.97761e-10 Force max component initial, final = 0.119287 9.61606e-11 Final line search alpha, max atom move = 1 9.61606e-11 Iterations, force evaluations = 737 1474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99898 | 0.99898 | 0.99898 | 0.0 | 81.96 Neigh | 0.037844 | 0.037844 | 0.037844 | 0.0 | 3.10 Comm | 0.047364 | 0.047364 | 0.047364 | 0.0 | 3.89 Output | 0.00021005 | 0.00021005 | 0.00021005 | 0.0 | 0.02 Modify | 0.00088334 | 0.00088334 | 0.00088334 | 0.0 | 0.07 Other | | 0.1336 | | | 10.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48700 ave 48700 max 48700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48700 Ave neighs/atom = 419.828 Neighbor list builds = 34 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1372407 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1372407 -129.08256 -129.08256 45.874623 16.701522 -9.7180227 130.64037 -129.08256 0 1372500 -129.08331 -129.08331 2.5781392 0.27837433 -0.66476173 8.120805 -129.08331 0 1372600 -129.08332 -129.08332 -0.10204115 0.56563495 -0.90249943 0.030741018 -129.08332 0 1372700 -129.08332 -129.08332 0.055160434 0.068167367 -0.020408403 0.11772234 -129.08332 0 1372800 -129.08332 -129.08332 0.029169087 -0.067969074 0.049336676 0.10613966 -129.08332 0 1372900 -129.08332 -129.08332 0.0025268787 -0.0010616538 -0.0070714289 0.015713719 -129.08332 0 1373000 -129.08332 -129.08332 8.4666362e-07 2.0564028e-05 -3.6023509e-05 1.7999472e-05 -129.08332 0 1373100 -129.08332 -129.08332 3.9338276e-09 3.1447566e-08 -1.7132812e-07 1.5168204e-07 -129.08332 0 1373200 -129.08332 -129.08332 -3.4006058e-08 6.3569869e-08 -4.0919161e-08 -1.2466888e-07 -129.08332 0 1373300 -129.08332 -129.08332 -1.3235352e-09 -6.8723913e-09 -3.5011893e-09 6.4029749e-09 -129.08332 0 1373317 -129.08332 -129.08332 8.1716835e-10 2.4916155e-10 1.3057719e-09 8.9657158e-10 -129.08332 0 Loop time of 1.50262 on 1 procs for 910 steps with 116 atoms 93.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.082557756 -129.083319302 -129.083319302 Force two-norm initial, final = 0.377884 5.25624e-12 Force max component initial, final = 0.365279 3.65156e-12 Final line search alpha, max atom move = 1 3.65156e-12 Iterations, force evaluations = 910 1820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2374 | 1.2374 | 1.2374 | 0.0 | 82.35 Neigh | 0.057984 | 0.057984 | 0.057984 | 0.0 | 3.86 Comm | 0.052338 | 0.052338 | 0.052338 | 0.0 | 3.48 Output | 0.00024676 | 0.00024676 | 0.00024676 | 0.0 | 0.02 Modify | 0.0010717 | 0.0010717 | 0.0010717 | 0.0 | 0.07 Other | | 0.1535 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48588 ave 48588 max 48588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48588 Ave neighs/atom = 418.862 Neighbor list builds = 58 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1373317 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1373317 -129.02582 -129.02582 101.91922 4.8816575 6.4542695 294.42174 -129.02582 0 1373400 -129.02944 -129.02944 3.4721936 3.6664401 7.6499557 -0.89981507 -129.02944 0 1373500 -129.02948 -129.02948 -1.3099696 -1.3598621 -0.98976431 -1.5802823 -129.02948 0 1373600 -129.02948 -129.02948 0.0011504918 -0.01530899 0.012227843 0.0065326224 -129.02948 0 1373700 -129.02948 -129.02948 5.1518912e-05 0.003410562 0.003419084 -0.0066750893 -129.02948 0 1373800 -129.02948 -129.02948 -0.0028976317 -0.0018204234 -0.0018411387 -0.0050313329 -129.02948 0 1373813 -129.02948 -129.02948 0.00026287802 -0.00096368636 0.0020231412 -0.00027082075 -129.02948 0 Loop time of 0.993202 on 1 procs for 496 steps with 116 atoms 83.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.025821522 -129.02948381 -129.02948381 Force two-norm initial, final = 0.843114 6.34122e-06 Force max component initial, final = 0.823331 5.65909e-06 Final line search alpha, max atom move = 1 5.65909e-06 Iterations, force evaluations = 496 992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69169 | 0.69169 | 0.69169 | 0.0 | 69.64 Neigh | 0.15986 | 0.15986 | 0.15986 | 0.0 | 16.10 Comm | 0.033851 | 0.033851 | 0.033851 | 0.0 | 3.41 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.01 Modify | 0.00060391 | 0.00060391 | 0.00060391 | 0.0 | 0.06 Other | | 0.1071 | | | 10.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48516 ave 48516 max 48516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48516 Ave neighs/atom = 418.241 Neighbor list builds = 110 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1373813 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1373813 -128.95107 -128.95107 138.35191 -12.909261 17.895655 410.06935 -128.95107 0 1373900 -128.95761 -128.95761 6.8734444 -13.240568 15.831817 18.029084 -128.95761 0 1374000 -128.95781 -128.95781 3.7607474 5.0887656 1.9125997 4.2808768 -128.95781 0 1374100 -128.95781 -128.95781 -0.12923363 -1.2625409 1.0301878 -0.15534772 -128.95781 0 1374200 -128.95781 -128.95781 -0.96901606 -1.5643755 -0.68582481 -0.65684783 -128.95781 0 1374300 -128.95781 -128.95781 0.0023810122 0.0069046184 -0.012841744 0.013080163 -128.95781 0 1374400 -128.95781 -128.95781 0.00043193018 -0.0012198156 0.0019809551 0.00053465102 -128.95781 0 1374500 -128.95781 -128.95781 0.00012416764 0.0001219965 0.00015329755 9.7208862e-05 -128.95781 0 1374600 -128.95781 -128.95781 4.3560814e-10 -5.6579306e-09 -3.1096818e-09 1.0074437e-08 -128.95781 0 1374646 -128.95781 -128.95781 1.0489066e-09 1.2737054e-09 2.3036595e-09 -4.306451e-10 -128.95781 0 Loop time of 1.36853 on 1 procs for 833 steps with 116 atoms 98.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.951072579 -128.95781439 -128.95781439 Force two-norm initial, final = 1.17521 9.63957e-12 Force max component initial, final = 1.14707 6.44614e-12 Final line search alpha, max atom move = 1 6.44614e-12 Iterations, force evaluations = 833 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0235 | 1.0235 | 1.0235 | 0.0 | 74.79 Neigh | 0.15993 | 0.15993 | 0.15993 | 0.0 | 11.69 Comm | 0.052596 | 0.052596 | 0.052596 | 0.0 | 3.84 Output | 0.00019026 | 0.00019026 | 0.00019026 | 0.0 | 0.01 Modify | 0.00091553 | 0.00091553 | 0.00091553 | 0.0 | 0.07 Other | | 0.1314 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48427 ave 48427 max 48427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48427 Ave neighs/atom = 417.474 Neighbor list builds = 160 Dangerous builds = 108 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1374646 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1374646 -128.87087 -128.87087 156.32994 -19.641315 24.288711 464.34243 -128.87087 0 1374700 -128.87883 -128.87883 4.4889653 -18.412153 6.1035807 25.775468 -128.87883 0 1374800 -128.87923 -128.87923 -3.5414132 3.70509 4.2828191 -18.612149 -128.87923 0 1374900 -128.87924 -128.87924 0.029729002 -0.017777888 0.048977601 0.057987292 -128.87924 0 1375000 -128.87924 -128.87924 -0.08365001 -0.27730777 -0.10224368 0.12860142 -128.87924 0 1375100 -128.87924 -128.87924 -0.005344921 -0.0039290519 -0.006854866 -0.005250845 -128.87924 0 1375200 -128.87924 -128.87924 5.8382782e-05 9.8951819e-05 -8.6426093e-05 0.00016262262 -128.87924 0 1375251 -128.87924 -128.87924 4.9220191e-06 -9.8983949e-05 3.2798466e-05 8.0951541e-05 -128.87924 0 Loop time of 1.04979 on 1 procs for 605 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.870867382 -128.879243526 -128.879243526 Force two-norm initial, final = 1.33169 3.71422e-07 Force max component initial, final = 1.2994 2.77156e-07 Final line search alpha, max atom move = 1 2.77156e-07 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78071 | 0.78071 | 0.78071 | 0.0 | 74.37 Neigh | 0.12427 | 0.12427 | 0.12427 | 0.0 | 11.84 Comm | 0.040629 | 0.040629 | 0.040629 | 0.0 | 3.87 Output | 0.0001514 | 0.0001514 | 0.0001514 | 0.0 | 0.01 Modify | 0.00070453 | 0.00070453 | 0.00070453 | 0.0 | 0.07 Other | | 0.1033 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48427 ave 48427 max 48427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48427 Ave neighs/atom = 417.474 Neighbor list builds = 120 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1375251 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1375251 -128.79354 -128.79354 154.29869 -29.250671 25.75833 466.3884 -128.79354 0 1375300 -128.80152 -128.80152 1.7292194 3.4813276 -8.4466458 10.152976 -128.80152 0 1375400 -128.80186 -128.80186 -0.82647691 -0.12868223 0.56179684 -2.9125454 -128.80186 0 1375500 -128.80186 -128.80186 0.58044274 0.33941405 0.94348898 0.4584252 -128.80186 0 1375600 -128.80186 -128.80186 0.66805484 -0.075634877 1.5336714 0.54612801 -128.80186 0 1375700 -128.80186 -128.80186 -0.037540368 -0.16923229 -0.12477199 0.18138318 -128.80186 0 1375800 -128.80186 -128.80186 0.00045048336 -0.0010909419 0.0053314552 -0.0028890633 -128.80186 0 1375900 -128.80186 -128.80186 0.052768943 0.036631438 0.043801726 0.077873665 -128.80186 0 1376000 -128.80186 -128.80186 -0.00031696706 -0.0047811528 0.00060243909 0.0032278125 -128.80186 0 1376015 -128.80186 -128.80186 0.0027237434 0.0030140607 0.0015933415 0.0035638282 -128.80186 0 Loop time of 1.22005 on 1 procs for 764 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.793536674 -128.801861568 -128.801861568 Force two-norm initial, final = 1.33919 1.60338e-05 Force max component initial, final = 1.30573 9.97698e-06 Final line search alpha, max atom move = 1 9.97698e-06 Iterations, force evaluations = 764 1528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94804 | 0.94804 | 0.94804 | 0.0 | 77.70 Neigh | 0.10488 | 0.10488 | 0.10488 | 0.0 | 8.60 Comm | 0.045816 | 0.045816 | 0.045816 | 0.0 | 3.76 Output | 0.00018525 | 0.00018525 | 0.00018525 | 0.0 | 0.02 Modify | 0.00089335 | 0.00089335 | 0.00089335 | 0.0 | 0.07 Other | | 0.1202 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48407 ave 48407 max 48407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48407 Ave neighs/atom = 417.302 Neighbor list builds = 106 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1376015 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1376015 -128.83652 -128.83652 -63.320379 -13.742233 15.401467 -191.62037 -128.83652 0 1376100 -128.83815 -128.83815 -1.7713087 -2.7435123 -0.23712793 -2.3332858 -128.83815 0 1376200 -128.83819 -128.83819 0.26652217 0.34699425 0.28603256 0.16653969 -128.83819 0 1376300 -128.83819 -128.83819 -0.038620502 -0.061612351 -0.014667737 -0.039581417 -128.83819 0 1376400 -128.83819 -128.83819 -0.0085448764 -0.017768936 0.010078654 -0.017944347 -128.83819 0 1376500 -128.83819 -128.83819 -0.0029310525 0.058839538 -0.00028435198 -0.067348344 -128.83819 0 1376600 -128.83819 -128.83819 -0.018672848 0.0016718671 -0.021321197 -0.036369215 -128.83819 0 1376700 -128.83819 -128.83819 -8.7143273e-06 2.3621183e-05 -6.3819009e-05 1.4054844e-05 -128.83819 0 1376800 -128.83819 -128.83819 6.1504748e-07 4.5899553e-07 7.5404063e-07 6.3210627e-07 -128.83819 0 1376863 -128.83819 -128.83819 1.3963298e-08 1.4475493e-08 1.4304535e-08 1.3109865e-08 -128.83819 0 Loop time of 1.38349 on 1 procs for 848 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.836517321 -128.838192307 -128.838192307 Force two-norm initial, final = 0.551428 9.97029e-11 Force max component initial, final = 0.536722 4.05368e-11 Final line search alpha, max atom move = 1 4.05368e-11 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0472 | 1.0472 | 1.0472 | 0.0 | 75.69 Neigh | 0.14945 | 0.14945 | 0.14945 | 0.0 | 10.80 Comm | 0.052432 | 0.052432 | 0.052432 | 0.0 | 3.79 Output | 0.00020885 | 0.00020885 | 0.00020885 | 0.0 | 0.02 Modify | 0.00094128 | 0.00094128 | 0.00094128 | 0.0 | 0.07 Other | | 0.1333 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48399 ave 48399 max 48399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48399 Ave neighs/atom = 417.233 Neighbor list builds = 130 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1376863 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1376863 -128.76089 -128.76089 140.78358 -36.888474 31.621112 427.6181 -128.76089 0 1376900 -128.76742 -128.76742 -43.39369 1.3103992 -106.66473 -24.826741 -128.76742 0 1377000 -128.76788 -128.76788 0.45608569 -0.46223795 0.46393819 1.3665568 -128.76788 0 1377100 -128.76789 -128.76789 -0.075042954 -0.4985966 0.0026524445 0.2708153 -128.76789 0 1377200 -128.76789 -128.76789 -0.0062319651 -0.0032554663 -0.0077694066 -0.0076710222 -128.76789 0 1377300 -128.76789 -128.76789 -0.00024158252 0.0028121702 -0.00011968271 -0.0034172351 -128.76789 0 1377400 -128.76789 -128.76789 -0.00093826415 -0.00079348199 -0.0010355258 -0.00098578469 -128.76789 0 1377500 -128.76789 -128.76789 -2.9939391e-05 0.00014896711 -0.00016625308 -7.2532204e-05 -128.76789 0 1377600 -128.76789 -128.76789 -1.0268567e-06 -1.0252284e-06 -1.0405212e-06 -1.0148207e-06 -128.76789 0 1377661 -128.76789 -128.76789 -6.7233248e-10 2.7113678e-11 -1.1053131e-09 -9.3879802e-10 -128.76789 0 Loop time of 1.27295 on 1 procs for 798 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.760894584 -128.767889396 -128.767889396 Force two-norm initial, final = 1.23104 9.15499e-12 Force max component initial, final = 1.19748 3.09645e-12 Final line search alpha, max atom move = 1 3.09645e-12 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98555 | 0.98555 | 0.98555 | 0.0 | 77.42 Neigh | 0.11039 | 0.11039 | 0.11039 | 0.0 | 8.67 Comm | 0.048582 | 0.048582 | 0.048582 | 0.0 | 3.82 Output | 0.00021768 | 0.00021768 | 0.00021768 | 0.0 | 0.02 Modify | 0.00089002 | 0.00089002 | 0.00089002 | 0.0 | 0.07 Other | | 0.1273 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48375 ave 48375 max 48375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48375 Ave neighs/atom = 417.026 Neighbor list builds = 110 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1377661 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1377661 -128.70006 -128.70006 123.7031 -36.865418 27.202879 380.77184 -128.70006 0 1377700 -128.70523 -128.70523 -0.70676218 12.079279 -11.317997 -2.8815682 -128.70523 0 1377800 -128.70562 -128.70562 3.6810203 9.9047257 1.5822953 -0.44396011 -128.70562 0 1377900 -128.70563 -128.70563 -0.33197716 -0.22951375 -0.33279016 -0.43362758 -128.70563 0 1378000 -128.70563 -128.70563 -0.37407332 -0.2963306 -0.76415459 -0.061734777 -128.70563 0 1378100 -128.70563 -128.70563 0.010523401 0.0035211557 0.014468952 0.013580095 -128.70563 0 1378200 -128.70563 -128.70563 6.0866481e-05 5.1011245e-05 -5.542106e-05 0.00018700926 -128.70563 0 1378300 -128.70563 -128.70563 8.8657178e-06 -1.196697e-05 1.0080096e-05 2.8484027e-05 -128.70563 0 1378400 -128.70563 -128.70563 -1.7501044e-09 -1.6496448e-08 -4.5618254e-08 5.6864389e-08 -128.70563 0 1378459 -128.70563 -128.70563 -7.8922356e-09 4.7872324e-08 -1.2384026e-07 5.229123e-08 -128.70563 0 Loop time of 1.21603 on 1 procs for 798 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.700058871 -128.705630552 -128.705630552 Force two-norm initial, final = 1.09728 4.09301e-10 Force max component initial, final = 1.06676 3.47071e-10 Final line search alpha, max atom move = 1 3.47071e-10 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92902 | 0.92902 | 0.92902 | 0.0 | 76.40 Neigh | 0.12285 | 0.12285 | 0.12285 | 0.0 | 10.10 Comm | 0.046229 | 0.046229 | 0.046229 | 0.0 | 3.80 Output | 0.00017667 | 0.00017667 | 0.00017667 | 0.0 | 0.01 Modify | 0.00083447 | 0.00083447 | 0.00083447 | 0.0 | 0.07 Other | | 0.1169 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48375 ave 48375 max 48375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48375 Ave neighs/atom = 417.026 Neighbor list builds = 120 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1378459 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1378459 -128.6488 -128.6488 106.54948 -30.824183 23.306621 327.16601 -128.6488 0 1378500 -128.65267 -128.65267 -9.5714422 -9.5940044 -6.0215074 -13.098815 -128.65267 0 1378600 -128.6529 -128.6529 -0.028908012 0.46742973 0.23213359 -0.78628736 -128.6529 0 1378700 -128.6529 -128.6529 -0.087961665 -0.29600121 0.35124518 -0.31912896 -128.6529 0 1378800 -128.6529 -128.6529 -0.016593284 0.019943225 -0.040452596 -0.029270481 -128.6529 0 1378900 -128.6529 -128.6529 -0.0011527832 -0.0024274575 0.0018801584 -0.0029110504 -128.6529 0 1379000 -128.6529 -128.6529 1.5267352e-05 4.0797765e-05 -3.4637346e-05 3.9641636e-05 -128.6529 0 1379050 -128.6529 -128.6529 -4.8263854e-05 -7.8151449e-05 2.5188858e-05 -9.1828971e-05 -128.6529 0 Loop time of 0.891059 on 1 procs for 591 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.648799896 -128.652902183 -128.652902183 Force two-norm initial, final = 0.942356 4.8412e-07 Force max component initial, final = 0.916949 2.57366e-07 Final line search alpha, max atom move = 1 2.57366e-07 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65366 | 0.65366 | 0.65366 | 0.0 | 73.36 Neigh | 0.12194 | 0.12194 | 0.12194 | 0.0 | 13.69 Comm | 0.0357 | 0.0357 | 0.0357 | 0.0 | 4.01 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.01 Modify | 0.00060987 | 0.00060987 | 0.00060987 | 0.0 | 0.07 Other | | 0.07902 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48343 ave 48343 max 48343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48343 Ave neighs/atom = 416.75 Neighbor list builds = 128 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1379050 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1379050 -128.60754 -128.60754 86.079244 -27.159498 18.414888 266.98234 -128.60754 0 1379100 -128.61012 -128.61012 -1.8497482 -2.5711995 9.2646816 -12.242727 -128.61012 0 1379200 -128.61027 -128.61027 -0.10305183 0.85560653 -0.34234429 -0.82241771 -128.61027 0 1379300 -128.61027 -128.61027 -0.019193042 0.06483216 0.024518885 -0.14693017 -128.61027 0 1379400 -128.61027 -128.61027 -0.039839141 -0.0408804 -0.039945663 -0.038691362 -128.61027 0 1379500 -128.61027 -128.61027 0.0010090727 0.0018904856 -0.00014607083 0.0012828032 -128.61027 0 1379600 -128.61027 -128.61027 7.1689675e-08 1.7309352e-07 -3.9171583e-07 4.3369134e-07 -128.61027 0 1379693 -128.61027 -128.61027 -2.5156542e-08 -4.003368e-08 -1.6193891e-08 -1.9242055e-08 -128.61027 0 Loop time of 0.941177 on 1 procs for 643 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.60753668 -128.610268072 -128.610268072 Force two-norm initial, final = 0.769274 1.33095e-10 Force max component initial, final = 0.748539 1.1228e-10 Final line search alpha, max atom move = 1 1.1228e-10 Iterations, force evaluations = 643 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73798 | 0.73798 | 0.73798 | 0.0 | 78.41 Neigh | 0.076006 | 0.076006 | 0.076006 | 0.0 | 8.08 Comm | 0.035422 | 0.035422 | 0.035422 | 0.0 | 3.76 Output | 0.00014067 | 0.00014067 | 0.00014067 | 0.0 | 0.01 Modify | 0.00064373 | 0.00064373 | 0.00064373 | 0.0 | 0.07 Other | | 0.09098 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48351 ave 48351 max 48351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48351 Ave neighs/atom = 416.819 Neighbor list builds = 84 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1379693 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1379693 -128.57621 -128.57621 64.267533 -22.361838 13.436795 201.72764 -128.57621 0 1379700 -128.57727 -128.57727 1.6115253 -9.1566205 -1.6139185 15.605115 -128.57727 0 1379800 -128.5778 -128.5778 -0.76252446 -0.1404921 -0.86001078 -1.2870705 -128.5778 0 1379900 -128.57781 -128.57781 -0.044438949 0.18893592 0.30489381 -0.62714657 -128.57781 0 1380000 -128.57781 -128.57781 -0.0031853097 0.015795013 0.003802483 -0.029153425 -128.57781 0 1380034 -128.57781 -128.57781 0.0048780359 0.0034942319 0.004429137 0.0067107387 -128.57781 0 Loop time of 0.485417 on 1 procs for 341 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.576212593 -128.57780621 -128.57780621 Force two-norm initial, final = 0.581838 2.50535e-05 Force max component initial, final = 0.565751 1.88204e-05 Final line search alpha, max atom move = 1 1.88204e-05 Iterations, force evaluations = 341 682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36836 | 0.36836 | 0.36836 | 0.0 | 75.89 Neigh | 0.054308 | 0.054308 | 0.054308 | 0.0 | 11.19 Comm | 0.018783 | 0.018783 | 0.018783 | 0.0 | 3.87 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.02 Modify | 0.0003345 | 0.0003345 | 0.0003345 | 0.0 | 0.07 Other | | 0.04353 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48303 ave 48303 max 48303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48303 Ave neighs/atom = 416.405 Neighbor list builds = 60 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1380034 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1380034 -128.55464 -128.55464 43.183035 -17.825168 9.1963056 138.17797 -128.55464 0 1380100 -128.55538 -128.55538 9.1798386 10.071431 10.753137 6.7149475 -128.55538 0 1380200 -128.5554 -128.5554 -0.7142454 -1.4886693 -1.8263027 1.1722357 -128.5554 0 1380300 -128.5554 -128.5554 -0.1662397 -0.038779977 -0.11391796 -0.34602116 -128.5554 0 1380400 -128.5554 -128.5554 -0.19497312 -0.29237029 -0.098512215 -0.19403684 -128.5554 0 1380500 -128.5554 -128.5554 0.072149834 -0.0050061974 0.16654684 0.054908855 -128.5554 0 1380600 -128.5554 -128.5554 0.0057909049 0.0018414688 0.0034381862 0.01209306 -128.5554 0 1380700 -128.5554 -128.5554 0.00099190126 0.00010987731 -0.0025041761 0.0053700026 -128.5554 0 1380800 -128.5554 -128.5554 -0.0001021431 1.4980926e-05 -0.00027294647 -4.8463755e-05 -128.5554 0 1380900 -128.5554 -128.5554 -1.670613e-08 -3.4036445e-08 -2.513526e-08 9.0533147e-09 -128.5554 0 1380956 -128.5554 -128.5554 -1.3077217e-09 -2.1907339e-09 -6.851117e-10 -1.0473195e-09 -128.5554 0 Loop time of 1.25273 on 1 procs for 922 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.554637569 -128.555399216 -128.555399216 Force two-norm initial, final = 0.399405 1.61065e-11 Force max component initial, final = 0.387612 6.14645e-12 Final line search alpha, max atom move = 1 6.14645e-12 Iterations, force evaluations = 922 1844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0124 | 1.0124 | 1.0124 | 0.0 | 80.82 Neigh | 0.071189 | 0.071189 | 0.071189 | 0.0 | 5.68 Comm | 0.045976 | 0.045976 | 0.045976 | 0.0 | 3.67 Output | 0.00024605 | 0.00024605 | 0.00024605 | 0.0 | 0.02 Modify | 0.00090361 | 0.00090361 | 0.00090361 | 0.0 | 0.07 Other | | 0.122 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48279 ave 48279 max 48279 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48279 Ave neighs/atom = 416.198 Neighbor list builds = 80 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1380956 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1380956 -128.5427 -128.5427 25.946019 -6.324857 5.7843969 78.378516 -128.5427 0 1381000 -128.54293 -128.54293 -0.28937952 0.61646168 -3.4752201 1.9906198 -128.54293 0 1381100 -128.54294 -128.54294 -0.36488974 0.11513032 -0.23557495 -0.9742246 -128.54294 0 1381200 -128.54295 -128.54295 -0.31609804 -0.73977673 -0.39262147 0.18410407 -128.54295 0 1381300 -128.54295 -128.54295 -0.096277123 -0.20271598 0.11897402 -0.20508941 -128.54295 0 1381400 -128.54295 -128.54295 -0.015000762 -0.10698527 0.016336567 0.045646412 -128.54295 0 1381500 -128.54295 -128.54295 0.00024242222 -0.00019544123 0.00022289474 0.00069981315 -128.54295 0 1381600 -128.54295 -128.54295 2.5664125e-05 0.00012590226 1.1134277e-05 -6.0044159e-05 -128.54295 0 1381700 -128.54295 -128.54295 -2.4401091e-07 -2.1713335e-07 -2.6723265e-07 -2.4766673e-07 -128.54295 0 1381800 -128.54295 -128.54295 2.353029e-09 7.160345e-09 1.2540817e-08 -1.2642075e-08 -128.54295 0 1381847 -128.54295 -128.54295 -1.5696073e-09 -8.951534e-10 -2.0744806e-09 -1.7391878e-09 -128.54295 0 Loop time of 1.21921 on 1 procs for 891 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.542703618 -128.542945766 -128.542945766 Force two-norm initial, final = 0.225426 8.45584e-12 Force max component initial, final = 0.219899 5.82068e-12 Final line search alpha, max atom move = 1 5.82068e-12 Iterations, force evaluations = 891 1782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99555 | 0.99555 | 0.99555 | 0.0 | 81.65 Neigh | 0.056677 | 0.056677 | 0.056677 | 0.0 | 4.65 Comm | 0.04485 | 0.04485 | 0.04485 | 0.0 | 3.68 Output | 0.00021195 | 0.00021195 | 0.00021195 | 0.0 | 0.02 Modify | 0.00090361 | 0.00090361 | 0.00090361 | 0.0 | 0.07 Other | | 0.121 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48311 ave 48311 max 48311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48311 Ave neighs/atom = 416.474 Neighbor list builds = 62 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1381847 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1381847 -128.54027 -128.54027 4.090309 -3.1693298 0.75030217 14.689955 -128.54027 0 1381900 -128.54028 -128.54028 0.14407292 -0.071212172 0.81595568 -0.31252475 -128.54028 0 1382000 -128.54028 -128.54028 -0.1398316 -0.40738946 -0.11344212 0.10133679 -128.54028 0 1382100 -128.54028 -128.54028 0.077012069 0.025323239 0.16599501 0.039717964 -128.54028 0 1382200 -128.54028 -128.54028 0.031339406 0.13214629 -0.047049459 0.0089213825 -128.54028 0 1382300 -128.54028 -128.54028 0.051172155 0.048531969 0.042795638 0.062188859 -128.54028 0 1382400 -128.54028 -128.54028 0.0022537177 0.0064393116 0.006537246 -0.0062154046 -128.54028 0 1382500 -128.54028 -128.54028 0.0076571207 0.013443821 0.013439699 -0.0039121584 -128.54028 0 1382600 -128.54028 -128.54028 -0.0017246289 -0.0013574616 -0.0021697817 -0.0016466434 -128.54028 0 1382700 -128.54028 -128.54028 -0.0017870699 3.2876282e-05 -0.00079391201 -0.004600174 -128.54028 0 1382800 -128.54028 -128.54028 -0.0017547276 0.00024639241 -0.0005546513 -0.0049559241 -128.54028 0 1382900 -128.54028 -128.54028 -0.00057289149 -0.00025880209 -0.00044655205 -0.0010133203 -128.54028 0 1383000 -128.54028 -128.54028 0.00020415404 0.00016163366 0.0001554523 0.00029537616 -128.54028 0 1383100 -128.54028 -128.54028 0.0002266572 0.00017454476 0.00011830949 0.00038711735 -128.54028 0 1383179 -128.54028 -128.54028 -8.8902653e-05 0.00021002034 -2.3297937e-05 -0.00045343036 -128.54028 0 Loop time of 1.68744 on 1 procs for 1332 steps with 116 atoms 97.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.540268032 -128.540278257 -128.540278257 Force two-norm initial, final = 0.0431878 1.73865e-06 Force max component initial, final = 0.0412181 1.27226e-06 Final line search alpha, max atom move = 1 1.27226e-06 Iterations, force evaluations = 1332 2664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4354 | 1.4354 | 1.4354 | 0.0 | 85.06 Neigh | 0.016826 | 0.016826 | 0.016826 | 0.0 | 1.00 Comm | 0.059468 | 0.059468 | 0.059468 | 0.0 | 3.52 Output | 0.00032091 | 0.00032091 | 0.00032091 | 0.0 | 0.02 Modify | 0.0012488 | 0.0012488 | 0.0012488 | 0.0 | 0.07 Other | | 0.1742 | | | 10.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48295 ave 48295 max 48295 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48295 Ave neighs/atom = 416.336 Neighbor list builds = 18 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1383179 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1383179 -128.5474 -128.5474 -12.100201 7.2710309 -2.0111307 -41.560503 -128.5474 0 1383200 -128.54746 -128.54746 7.3025526 12.141382 6.0361921 3.7300839 -128.54746 0 1383300 -128.54747 -128.54747 -0.021278541 0.047162469 -0.094083255 -0.016914838 -128.54747 0 1383400 -128.54747 -128.54747 0.038118498 -0.023239742 0.14516071 -0.0075654727 -128.54747 0 1383500 -128.54747 -128.54747 -0.0034951154 -0.0024619591 -0.008746399 0.00072301205 -128.54747 0 1383600 -128.54747 -128.54747 -4.0145434e-07 -2.7825746e-05 -1.3943148e-05 4.0564531e-05 -128.54747 0 1383700 -128.54747 -128.54747 5.86396e-10 4.7813957e-08 -4.0738525e-08 -5.3162437e-09 -128.54747 0 1383800 -128.54747 -128.54747 -1.5200652e-08 -7.6438651e-09 -2.2499333e-08 -1.5458758e-08 -128.54747 0 1383858 -128.54747 -128.54747 1.4941781e-09 1.9590531e-09 1.3330285e-09 1.1904526e-09 -128.54747 0 Loop time of 0.921834 on 1 procs for 679 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.547397409 -128.547470883 -128.547470883 Force two-norm initial, final = 0.120858 8.77215e-12 Force max component initial, final = 0.116615 5.49663e-12 Final line search alpha, max atom move = 1 5.49663e-12 Iterations, force evaluations = 679 1358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77031 | 0.77031 | 0.77031 | 0.0 | 83.56 Neigh | 0.025643 | 0.025643 | 0.025643 | 0.0 | 2.78 Comm | 0.032946 | 0.032946 | 0.032946 | 0.0 | 3.57 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.02 Modify | 0.00066495 | 0.00066495 | 0.00066495 | 0.0 | 0.07 Other | | 0.09211 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48319 ave 48319 max 48319 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48319 Ave neighs/atom = 416.543 Neighbor list builds = 30 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1383858 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1383858 -128.56406 -128.56406 -31.488643 11.928227 -6.6762061 -99.717949 -128.56406 0 1383900 -128.56446 -128.56446 0.89059339 -0.51368352 -1.2265625 4.4120262 -128.56446 0 1384000 -128.56448 -128.56448 0.31375339 0.14991968 0.27951516 0.51182532 -128.56448 0 1384100 -128.56448 -128.56448 -0.13622222 -0.11131158 -0.14735213 -0.15000297 -128.56448 0 1384200 -128.56448 -128.56448 0.003422572 0.0095875009 0.018253009 -0.017572794 -128.56448 0 1384300 -128.56448 -128.56448 -9.7874725e-08 8.4732028e-06 -6.6772494e-06 -2.0895776e-06 -128.56448 0 1384369 -128.56448 -128.56448 4.3854859e-09 1.6856488e-07 -1.4256272e-07 -1.2845695e-08 -128.56448 0 Loop time of 0.748446 on 1 procs for 511 steps with 116 atoms 96.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.564057836 -128.564480346 -128.564480346 Force two-norm initial, final = 0.287887 1.01673e-09 Force max component initial, final = 0.279787 4.72894e-10 Final line search alpha, max atom move = 1 4.72894e-10 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57572 | 0.57572 | 0.57572 | 0.0 | 76.92 Neigh | 0.075905 | 0.075905 | 0.075905 | 0.0 | 10.14 Comm | 0.027799 | 0.027799 | 0.027799 | 0.0 | 3.71 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.01 Modify | 0.00049758 | 0.00049758 | 0.00049758 | 0.0 | 0.07 Other | | 0.06842 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48335 ave 48335 max 48335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48335 Ave neighs/atom = 416.681 Neighbor list builds = 76 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1384369 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1384369 -128.59038 -128.59038 -49.709528 16.587786 -10.441131 -155.27524 -128.59038 0 1384400 -128.59133 -128.59133 -4.1978248 -12.651895 -7.5334286 7.5918495 -128.59133 0 1384500 -128.59141 -128.59141 -2.6791353 -0.34752254 -5.5407202 -2.1491631 -128.59141 0 1384600 -128.59143 -128.59143 0.10911361 0.39601044 -0.24350688 0.17483728 -128.59143 0 1384700 -128.59143 -128.59143 0.00057327169 -0.0048979152 -0.0027603613 0.0093780916 -128.59143 0 1384800 -128.59143 -128.59143 2.0674875e-05 0.00052650909 -0.00086064082 0.00039615635 -128.59143 0 1384900 -128.59143 -128.59143 4.3956999e-07 4.4089521e-07 4.4167726e-07 4.361375e-07 -128.59143 0 1385000 -128.59143 -128.59143 -3.3747911e-08 5.8577298e-08 -1.118255e-07 -4.7995529e-08 -128.59143 0 1385093 -128.59143 -128.59143 8.9743003e-10 8.177197e-10 -5.966107e-09 7.8406774e-09 -128.59143 0 Loop time of 1.12092 on 1 procs for 724 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.590381751 -128.591427623 -128.591427623 Force two-norm initial, final = 0.447685 2.7984e-11 Force max component initial, final = 0.435616 2.19966e-11 Final line search alpha, max atom move = 1 2.19966e-11 Iterations, force evaluations = 724 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83021 | 0.83021 | 0.83021 | 0.0 | 74.06 Neigh | 0.14533 | 0.14533 | 0.14533 | 0.0 | 12.97 Comm | 0.043506 | 0.043506 | 0.043506 | 0.0 | 3.88 Output | 0.00015926 | 0.00015926 | 0.00015926 | 0.0 | 0.01 Modify | 0.00072384 | 0.00072384 | 0.00072384 | 0.0 | 0.06 Other | | 0.101 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48359 ave 48359 max 48359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48359 Ave neighs/atom = 416.888 Neighbor list builds = 152 Dangerous builds = 95 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1385093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1385093 -128.62655 -128.62655 -68.221496 20.852174 -15.160829 -210.35583 -128.62655 0 1385100 -128.62785 -128.62785 -10.19674 -11.197859 -11.170082 -8.2222783 -128.62785 0 1385200 -128.62849 -128.62849 -0.4438021 -0.077393656 -1.2272586 -0.026754047 -128.62849 0 1385300 -128.62849 -128.62849 0.49053332 0.26927605 1.0728633 0.12946064 -128.62849 0 1385400 -128.62849 -128.62849 0.047339097 0.06655619 0.054098385 0.021362715 -128.62849 0 1385500 -128.62849 -128.62849 -0.042826058 -0.099938253 -0.049907196 0.021367273 -128.62849 0 1385600 -128.6285 -128.6285 -0.016415004 0.0080477349 -0.023399031 -0.033893717 -128.6285 0 1385700 -128.6285 -128.6285 -0.046336282 -0.04761328 -0.027510695 -0.063884872 -128.6285 0 1385800 -128.6285 -128.6285 -0.035884982 -0.10885805 -0.076671907 0.077875011 -128.6285 0 1385900 -128.6285 -128.6285 -0.0008744087 -0.0013386276 -0.0009136696 -0.00037092893 -128.6285 0 1386000 -128.6285 -128.6285 4.7376882e-07 -1.0251145e-05 2.1279228e-05 -9.6067758e-06 -128.6285 0 1386100 -128.6285 -128.6285 1.8962205e-07 9.9954795e-07 -1.3490066e-06 9.1832481e-07 -128.6285 0 1386200 -128.6285 -128.6285 1.2640214e-07 -6.164363e-08 2.877005e-07 1.5314956e-07 -128.6285 0 1386261 -128.6285 -128.6285 -7.7852428e-10 -4.8026656e-09 1.6796934e-08 -1.4329841e-08 -128.6285 0 Loop time of 1.66337 on 1 procs for 1168 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.626554172 -128.628495014 -128.628495014 Force two-norm initial, final = 0.606069 8.50953e-11 Force max component initial, final = 0.59003 4.71029e-11 Final line search alpha, max atom move = 1 4.71029e-11 Iterations, force evaluations = 1168 2336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3463 | 1.3463 | 1.3463 | 0.0 | 80.94 Neigh | 0.088993 | 0.088993 | 0.088993 | 0.0 | 5.35 Comm | 0.061496 | 0.061496 | 0.061496 | 0.0 | 3.70 Output | 0.0002656 | 0.0002656 | 0.0002656 | 0.0 | 0.02 Modify | 0.0011737 | 0.0011737 | 0.0011737 | 0.0 | 0.07 Other | | 0.1652 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48407 ave 48407 max 48407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48407 Ave neighs/atom = 417.302 Neighbor list builds = 96 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1386261 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1386261 -128.67268 -128.67268 -85.313022 24.31011 -18.592411 -261.65677 -128.67268 0 1386300 -128.67549 -128.67549 -16.559443 2.9386128 -23.464008 -29.152933 -128.67549 0 1386400 -128.67574 -128.67574 1.0879322 -0.55711877 1.1054476 2.7154676 -128.67574 0 1386500 -128.67575 -128.67575 0.091636352 0.027340035 0.10208637 0.14548265 -128.67575 0 1386600 -128.67575 -128.67575 0.0010268349 0.012012913 -0.01023677 0.001304361 -128.67575 0 1386700 -128.67575 -128.67575 0.019905388 0.01820801 0.031815148 0.0096930047 -128.67575 0 1386800 -128.67575 -128.67575 0.0020790376 -0.0013920016 0.0031699999 0.0044591145 -128.67575 0 1386900 -128.67575 -128.67575 0.0021251657 0.0052467605 -0.0053011555 0.0064298921 -128.67575 0 1387000 -128.67575 -128.67575 0.0001892047 -0.00016140351 0.00051901155 0.00021000606 -128.67575 0 1387100 -128.67575 -128.67575 -6.8073026e-06 -2.100073e-06 -2.077445e-05 2.4526151e-06 -128.67575 0 1387200 -128.67575 -128.67575 -2.4696975e-07 -2.9748341e-06 4.6431292e-06 -2.4092043e-06 -128.67575 0 1387300 -128.67575 -128.67575 2.2464374e-07 1.3130823e-06 -1.199303e-06 5.6015189e-07 -128.67575 0 1387400 -128.67575 -128.67575 -6.3523438e-08 -6.5249657e-08 -1.0090667e-07 -2.4413988e-08 -128.67575 0 1387416 -128.67575 -128.67575 1.9327257e-10 7.433435e-11 7.438252e-10 -2.3834185e-10 -128.67575 0 Loop time of 1.56301 on 1 procs for 1155 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.672680144 -128.675750036 -128.675750036 Force two-norm initial, final = 0.753371 1.94673e-11 Force max component initial, final = 0.733733 4.6327e-12 Final line search alpha, max atom move = 1 4.6327e-12 Iterations, force evaluations = 1155 2309 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2447 | 1.2447 | 1.2447 | 0.0 | 79.64 Neigh | 0.11249 | 0.11249 | 0.11249 | 0.0 | 7.20 Comm | 0.058206 | 0.058206 | 0.058206 | 0.0 | 3.72 Output | 0.00026584 | 0.00026584 | 0.00026584 | 0.0 | 0.02 Modify | 0.001137 | 0.001137 | 0.001137 | 0.0 | 0.07 Other | | 0.1462 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48447 ave 48447 max 48447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48447 Ave neighs/atom = 417.647 Neighbor list builds = 126 Dangerous builds = 88 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1387416 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1387416 -128.72863 -128.72863 -99.382213 28.389979 -21.228478 -305.30814 -128.72863 0 1387500 -128.73285 -128.73285 -0.46673387 -1.4885443 1.3726832 -1.2843405 -128.73285 0 1387600 -128.73293 -128.73293 0.33518587 0.0083343293 0.43539995 0.56182333 -128.73293 0 1387700 -128.73294 -128.73294 0.45275403 0.15262156 0.60703974 0.59860079 -128.73294 0 1387800 -128.73294 -128.73294 -0.4285204 -1.3836505 0.20318642 -0.10509713 -128.73294 0 1387900 -128.73294 -128.73294 0.00017345781 -0.00057729536 -0.00066239922 0.001760068 -128.73294 0 1388000 -128.73294 -128.73294 -3.2132737e-06 3.8509277e-05 -6.6236694e-05 1.8087596e-05 -128.73294 0 1388100 -128.73294 -128.73294 1.2030998e-06 4.0153113e-06 5.3567822e-06 -5.7627939e-06 -128.73294 0 1388200 -128.73294 -128.73294 -2.8091028e-09 -2.9835909e-08 2.3587232e-08 -2.1786317e-09 -128.73294 0 1388246 -128.73294 -128.73294 -2.3918629e-09 -1.6568895e-09 -4.1822372e-09 -1.3364619e-09 -128.73294 0 Loop time of 1.14589 on 1 procs for 830 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.7286277 -128.732938435 -128.732938435 Force two-norm initial, final = 0.879229 1.57089e-11 Force max component initial, final = 0.85586 1.172e-11 Final line search alpha, max atom move = 1 1.172e-11 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88553 | 0.88553 | 0.88553 | 0.0 | 77.28 Neigh | 0.11231 | 0.11231 | 0.11231 | 0.0 | 9.80 Comm | 0.043581 | 0.043581 | 0.043581 | 0.0 | 3.80 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.01 Modify | 0.00079799 | 0.00079799 | 0.00079799 | 0.0 | 0.07 Other | | 0.1035 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48461 ave 48461 max 48461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48461 Ave neighs/atom = 417.767 Neighbor list builds = 130 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1388246 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1388246 -128.79346 -128.79346 -112.61698 29.568388 -24.117747 -343.30159 -128.79346 0 1388300 -128.79878 -128.79878 -1.3672237 -2.6663741 19.913578 -21.348875 -128.79878 0 1388400 -128.79902 -128.79902 2.036901 -3.9249432 3.2331064 6.8025399 -128.79902 0 1388500 -128.79904 -128.79904 -0.55648521 -0.57839997 -0.93622468 -0.15483097 -128.79904 0 1388600 -128.79904 -128.79904 -0.021791566 -0.033720862 -0.066217004 0.034563168 -128.79904 0 1388700 -128.79904 -128.79904 -0.13480551 -0.11727347 -0.23192364 -0.055219412 -128.79904 0 1388800 -128.79904 -128.79904 0.0055690511 -0.018802806 0.013915133 0.021594826 -128.79904 0 1388900 -128.79904 -128.79904 0.05205897 0.045607816 0.060613831 0.049955263 -128.79904 0 1389000 -128.79904 -128.79904 0.015672099 0.0092707337 0.016351012 0.021394552 -128.79904 0 1389100 -128.79904 -128.79904 0.002139627 0.00073054578 0.0059498612 -0.00026152605 -128.79904 0 1389200 -128.79904 -128.79904 -0.0057528424 -0.033892114 -0.0042583605 0.020891947 -128.79904 0 1389300 -128.79904 -128.79904 0.014411878 0.019435157 0.014450092 0.009350385 -128.79904 0 1389400 -128.79904 -128.79904 -0.00011307505 0.002308801 -0.0012328657 -0.0014151604 -128.79904 0 1389500 -128.79904 -128.79904 4.3613367e-05 3.5891332e-05 2.8751913e-05 6.6196855e-05 -128.79904 0 1389600 -128.79904 -128.79904 -6.3271511e-06 -8.738203e-06 -8.7482251e-06 -1.4950253e-06 -128.79904 0 1389700 -128.79904 -128.79904 1.9457583e-09 1.4091946e-08 -4.9249764e-08 4.0995093e-08 -128.79904 0 1389767 -128.79904 -128.79904 1.0208538e-09 1.4216854e-09 2.4512891e-09 -8.1041301e-10 -128.79904 0 Loop time of 2.15357 on 1 procs for 1521 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.79346185 -128.79903887 -128.79903887 Force two-norm initial, final = 0.988141 1.8074e-11 Force max component initial, final = 0.962004 6.86647e-12 Final line search alpha, max atom move = 1 6.86647e-12 Iterations, force evaluations = 1521 3042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7417 | 1.7417 | 1.7417 | 0.0 | 80.87 Neigh | 0.12112 | 0.12112 | 0.12112 | 0.0 | 5.62 Comm | 0.078874 | 0.078874 | 0.078874 | 0.0 | 3.66 Output | 0.00035524 | 0.00035524 | 0.00035524 | 0.0 | 0.02 Modify | 0.0015509 | 0.0015509 | 0.0015509 | 0.0 | 0.07 Other | | 0.21 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48445 ave 48445 max 48445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48445 Ave neighs/atom = 417.629 Neighbor list builds = 132 Dangerous builds = 91 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1389767 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1389767 -128.86537 -128.86537 -121.94711 28.574437 -26.98125 -367.43451 -128.86537 0 1389800 -128.87126 -128.87126 -10.022653 -23.655264 24.373758 -30.786453 -128.87126 0 1389900 -128.8719 -128.8719 -1.6880195 -11.915497 1.9750819 4.8763568 -128.8719 0 1390000 -128.87191 -128.87191 -2.0748396 -3.1709698 -2.7695599 -0.28398903 -128.87191 0 1390100 -128.87192 -128.87192 0.59533861 1.178297 -0.38013818 0.98785701 -128.87192 0 1390200 -128.87192 -128.87192 -0.017786657 -0.029542532 -0.02120578 -0.0026116586 -128.87192 0 1390237 -128.87192 -128.87192 -0.0071902421 0.0011405875 -0.013492833 -0.0092184807 -128.87192 0 Loop time of 0.822813 on 1 procs for 470 steps with 116 atoms 97.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.865365867 -128.871916198 -128.871916198 Force two-norm initial, final = 1.05731 4.62713e-05 Force max component initial, final = 1.02919 3.77793e-05 Final line search alpha, max atom move = 1 3.77793e-05 Iterations, force evaluations = 470 939 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54226 | 0.54226 | 0.54226 | 0.0 | 65.90 Neigh | 0.18182 | 0.18182 | 0.18182 | 0.0 | 22.10 Comm | 0.033774 | 0.033774 | 0.033774 | 0.0 | 4.10 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.02 Modify | 0.00047421 | 0.00047421 | 0.00047421 | 0.0 | 0.06 Other | | 0.06436 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48445 ave 48445 max 48445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48445 Ave neighs/atom = 417.629 Neighbor list builds = 184 Dangerous builds = 136 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1390237 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1390237 -128.94036 -128.94036 -122.82957 26.418569 -24.877757 -370.02953 -128.94036 0 1390300 -128.94689 -128.94689 10.402047 44.93574 14.203834 -27.933432 -128.94689 0 1390400 -128.94714 -128.94714 0.90397263 -2.155389 2.318504 2.5488029 -128.94714 0 1390500 -128.94715 -128.94715 -0.32575923 -0.34965245 -0.22368489 -0.40394034 -128.94715 0 1390600 -128.94715 -128.94715 0.044562986 0.03818553 0.056327961 0.039175467 -128.94715 0 1390700 -128.94715 -128.94715 -0.079644137 0.16225219 -0.044560404 -0.3566242 -128.94715 0 1390800 -128.94715 -128.94715 -0.0074340023 -0.079077468 0.041103531 0.01567193 -128.94715 0 1390900 -128.94715 -128.94715 -0.0015177952 0.0028994658 -0.0067475469 -0.00070530459 -128.94715 0 1391000 -128.94715 -128.94715 -0.0059067808 -0.0086894691 -0.0046083881 -0.0044224852 -128.94715 0 1391100 -128.94715 -128.94715 -1.8362789e-06 -1.5750701e-06 -2.295026e-06 -1.6387407e-06 -128.94715 0 1391200 -128.94715 -128.94715 -8.881878e-07 -8.2900139e-07 -1.2293932e-06 -6.0616884e-07 -128.94715 0 1391219 -128.94715 -128.94715 1.4864454e-09 -2.415775e-08 2.0644052e-08 7.9730346e-09 -128.94715 0 Loop time of 1.46034 on 1 procs for 982 steps with 116 atoms 98.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.940360975 -128.947147977 -128.947147977 Force two-norm initial, final = 1.06402 1.24862e-10 Force max component initial, final = 1.036 6.75978e-11 Final line search alpha, max atom move = 1 6.75978e-11 Iterations, force evaluations = 982 1964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1334 | 1.1334 | 1.1334 | 0.0 | 77.61 Neigh | 0.12952 | 0.12952 | 0.12952 | 0.0 | 8.87 Comm | 0.055499 | 0.055499 | 0.055499 | 0.0 | 3.80 Output | 0.00024128 | 0.00024128 | 0.00024128 | 0.0 | 0.02 Modify | 0.0010085 | 0.0010085 | 0.0010085 | 0.0 | 0.07 Other | | 0.1407 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48461 ave 48461 max 48461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48461 Ave neighs/atom = 417.767 Neighbor list builds = 126 Dangerous builds = 91 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1391219 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1391219 -129.01154 -129.01154 -114.45431 20.690646 -23.230422 -340.82317 -129.01154 0 1391300 -129.01722 -129.01722 -5.6366493 -6.6219493 -6.3106733 -3.9773254 -129.01722 0 1391400 -129.01734 -129.01734 -0.22247097 -0.18002306 -0.2722642 -0.21512566 -129.01734 0 1391500 -129.01734 -129.01734 -0.03579686 0.20448553 -0.40040104 0.088524926 -129.01734 0 1391600 -129.01734 -129.01734 0.073134509 -0.44936903 0.18127756 0.48749499 -129.01734 0 1391700 -129.01734 -129.01734 0.054910807 0.081864482 0.051833968 0.03103397 -129.01734 0 1391800 -129.01734 -129.01734 0.00034500936 0.011390577 -0.0074178428 -0.0029377061 -129.01734 0 1391900 -129.01734 -129.01734 -0.0060538279 -0.0078753487 -0.010412951 0.00012681556 -129.01734 0 1392000 -129.01734 -129.01734 0.00025791853 0.00010874267 5.8004564e-05 0.00060700835 -129.01734 0 1392095 -129.01734 -129.01734 -1.2554212e-05 -2.1510182e-05 -1.953514e-05 3.382686e-06 -129.01734 0 Loop time of 1.3371 on 1 procs for 876 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.011541859 -129.017338931 -129.017338931 Force two-norm initial, final = 0.979523 9.14515e-08 Force max component initial, final = 0.953808 6.01651e-08 Final line search alpha, max atom move = 1 6.01651e-08 Iterations, force evaluations = 876 1752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0279 | 1.0279 | 1.0279 | 0.0 | 76.88 Neigh | 0.12701 | 0.12701 | 0.12701 | 0.0 | 9.50 Comm | 0.050522 | 0.050522 | 0.050522 | 0.0 | 3.78 Output | 0.00017428 | 0.00017428 | 0.00017428 | 0.0 | 0.01 Modify | 0.00093532 | 0.00093532 | 0.00093532 | 0.0 | 0.07 Other | | 0.1305 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48493 ave 48493 max 48493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48493 Ave neighs/atom = 418.043 Neighbor list builds = 130 Dangerous builds = 91 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1392095 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1392095 -129.06854 -129.06854 -92.117826 9.3334144 -16.853715 -268.83318 -129.06854 0 1392100 -129.07084 -129.07084 51.844493 106.69597 121.85547 -73.017959 -129.07084 0 1392200 -129.07203 -129.07203 2.0352648 7.3391799 -2.8675992 1.6342136 -129.07203 0 1392300 -129.07206 -129.07206 0.41810143 0.90285036 -2.1286849 2.4801389 -129.07206 0 1392400 -129.07207 -129.07207 0.50035479 -0.28286827 0.42557693 1.3583557 -129.07207 0 1392500 -129.07207 -129.07207 0.11183887 0.13523665 0.067860532 0.13241942 -129.07207 0 1392600 -129.07207 -129.07207 0.073560407 0.13297472 -0.0013147318 0.089021234 -129.07207 0 1392700 -129.07207 -129.07207 0.0099905312 0.0063520564 0.031310816 -0.0076912789 -129.07207 0 1392800 -129.07207 -129.07207 -0.00058563536 0.0030143624 0.00043751664 -0.0052087851 -129.07207 0 1392900 -129.07207 -129.07207 0.010108637 8.2253511e-05 0.013647193 0.016596464 -129.07207 0 1393000 -129.07207 -129.07207 0.00068311336 0.00096473071 0.00033630469 0.00074830467 -129.07207 0 1393100 -129.07207 -129.07207 2.2721066e-05 4.3722226e-05 -3.1367459e-05 5.5808432e-05 -129.07207 0 1393200 -129.07207 -129.07207 -3.4334028e-06 -4.7089087e-06 -2.1865175e-06 -3.4047824e-06 -129.07207 0 1393253 -129.07207 -129.07207 2.4780091e-10 3.0266092e-10 7.438578e-10 -3.0311598e-10 -129.07207 0 Loop time of 1.75887 on 1 procs for 1158 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.068535276 -129.07206767 -129.07206767 Force two-norm initial, final = 0.771181 3.75182e-12 Force max component initial, final = 0.752046 2.08038e-12 Final line search alpha, max atom move = 1 2.08038e-12 Iterations, force evaluations = 1158 2316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3519 | 1.3519 | 1.3519 | 0.0 | 76.86 Neigh | 0.17118 | 0.17118 | 0.17118 | 0.0 | 9.73 Comm | 0.067039 | 0.067039 | 0.067039 | 0.0 | 3.81 Output | 0.000278 | 0.000278 | 0.000278 | 0.0 | 0.02 Modify | 0.0011914 | 0.0011914 | 0.0011914 | 0.0 | 0.07 Other | | 0.1673 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48563 ave 48563 max 48563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48563 Ave neighs/atom = 418.647 Neighbor list builds = 164 Dangerous builds = 108 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1393253 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1393253 -129.09922 -129.09922 -48.099084 -0.47613998 -4.293946 -139.52717 -129.09922 0 1393300 -129.10011 -129.10011 -0.88945833 -3.4664295 -3.8785529 4.6766074 -129.10011 0 1393400 -129.10016 -129.10016 0.18858139 0.62591656 1.8037317 -1.8639041 -129.10016 0 1393500 -129.10016 -129.10016 -0.067994505 -0.19790895 -0.069626443 0.063551874 -129.10016 0 1393600 -129.10016 -129.10016 0.010350673 -0.23364738 0.24781749 0.016881912 -129.10016 0 1393700 -129.10016 -129.10016 0.0019155286 0.0026842204 -0.00044682566 0.0035091911 -129.10016 0 1393800 -129.10016 -129.10016 1.0472154e-05 7.0701775e-06 2.6998128e-05 -2.6518424e-06 -129.10016 0 1393867 -129.10016 -129.10016 -4.2127676e-08 -3.7351801e-08 -4.0435144e-08 -4.8596082e-08 -129.10016 0 Loop time of 0.973439 on 1 procs for 614 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.099218363 -129.100156694 -129.100156694 Force two-norm initial, final = 0.399641 8.0587e-10 Force max component initial, final = 0.390203 1.76929e-10 Final line search alpha, max atom move = 1 1.76929e-10 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73291 | 0.73291 | 0.73291 | 0.0 | 75.29 Neigh | 0.11009 | 0.11009 | 0.11009 | 0.0 | 11.31 Comm | 0.037675 | 0.037675 | 0.037675 | 0.0 | 3.87 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.02 Modify | 0.00062895 | 0.00062895 | 0.00062895 | 0.0 | 0.06 Other | | 0.09199 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48617 ave 48617 max 48617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48617 Ave neighs/atom = 419.112 Neighbor list builds = 112 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1393867 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1393867 -129.09503 -129.09503 9.3087031 -11.034419 12.061336 26.899192 -129.09503 0 1393900 -129.09506 -129.09506 -0.38027577 -0.864928 0.79816159 -1.0740609 -129.09506 0 1394000 -129.09506 -129.09506 0.022061649 -0.0043974085 0.0012218571 0.069360497 -129.09506 0 1394100 -129.09506 -129.09506 -0.01100959 0.027713932 -0.032534759 -0.028207942 -129.09506 0 1394200 -129.09506 -129.09506 0.012723229 -0.0021452046 0.005535564 0.034779327 -129.09506 0 1394300 -129.09506 -129.09506 -2.729575e-05 -0.00087995989 0.00049287478 0.00030519786 -129.09506 0 1394400 -129.09506 -129.09506 -2.1505688e-06 -2.7027006e-06 -1.7122255e-06 -2.0367803e-06 -129.09506 0 1394500 -129.09506 -129.09506 -1.9414012e-09 -7.6918671e-09 -3.7174558e-09 5.5851194e-09 -129.09506 0 1394551 -129.09506 -129.09506 3.3885904e-09 1.9669304e-09 2.1971811e-09 6.0016597e-09 -129.09506 0 Loop time of 0.933118 on 1 procs for 684 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.095031207 -129.095064787 -129.095064787 Force two-norm initial, final = 0.0894938 1.87464e-11 Force max component initial, final = 0.0752153 1.67817e-11 Final line search alpha, max atom move = 1 1.67817e-11 Iterations, force evaluations = 684 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78121 | 0.78121 | 0.78121 | 0.0 | 83.72 Neigh | 0.023836 | 0.023836 | 0.023836 | 0.0 | 2.55 Comm | 0.033556 | 0.033556 | 0.033556 | 0.0 | 3.60 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.02 Modify | 0.00072455 | 0.00072455 | 0.00072455 | 0.0 | 0.08 Other | | 0.09365 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48585 ave 48585 max 48585 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48585 Ave neighs/atom = 418.836 Neighbor list builds = 22 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1394551 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1394551 -129.05718 -129.05718 64.040854 -27.087565 27.066143 192.14398 -129.05718 0 1394600 -129.05874 -129.05874 -8.4137887 -7.7561471 -10.87938 -6.6058387 -129.05874 0 1394700 -129.05882 -129.05882 -0.43947922 -0.44021131 -0.084998926 -0.79322744 -129.05882 0 1394800 -129.05882 -129.05882 -0.33557419 -0.84311165 0.065938925 -0.22954985 -129.05882 0 1394900 -129.05882 -129.05882 0.093831509 0.18620386 0.024457796 0.070832876 -129.05882 0 1395000 -129.05882 -129.05882 -0.047048201 -0.060009777 -0.086436281 0.0053014548 -129.05882 0 1395100 -129.05882 -129.05882 -0.0020828618 -0.046325114 -0.011726496 0.051803025 -129.05882 0 1395200 -129.05882 -129.05882 0.010806003 -0.010127838 -0.00090842404 0.04345427 -129.05882 0 1395300 -129.05882 -129.05882 0.013416703 0.0087491214 0.017493978 0.01400701 -129.05882 0 1395379 -129.05882 -129.05882 -0.0051215896 -0.003095384 -0.0061555767 -0.0061138082 -129.05882 0 Loop time of 1.17923 on 1 procs for 828 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.057181681 -129.058822565 -129.058822565 Force two-norm initial, final = 0.560615 2.70818e-05 Force max component initial, final = 0.537286 1.72148e-05 Final line search alpha, max atom move = 1 1.72148e-05 Iterations, force evaluations = 828 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92681 | 0.92681 | 0.92681 | 0.0 | 78.59 Neigh | 0.096481 | 0.096481 | 0.096481 | 0.0 | 8.18 Comm | 0.044282 | 0.044282 | 0.044282 | 0.0 | 3.76 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.02 Modify | 0.0008111 | 0.0008111 | 0.0008111 | 0.0 | 0.07 Other | | 0.1107 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48519 ave 48519 max 48519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48519 Ave neighs/atom = 418.267 Neighbor list builds = 106 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1395379 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1395379 -128.99649 -128.99649 110.14275 -33.733025 38.302965 325.85832 -128.99649 0 1395400 -129.00028 -129.00028 -42.822174 -111.74156 -4.0646365 -12.660321 -129.00028 0 1395500 -129.00085 -129.00085 -0.50393528 -0.37806174 -0.085576629 -1.0481675 -129.00085 0 1395600 -129.00086 -129.00086 -0.005600952 0.079317715 0.033003869 -0.12912444 -129.00086 0 1395700 -129.00086 -129.00086 0.23082595 0.28119329 -0.028993765 0.44027831 -129.00086 0 1395800 -129.00086 -129.00086 0.016379054 -0.046866981 0.06008854 0.035915603 -129.00086 0 1395900 -129.00086 -129.00086 0.0007943418 0.0010185441 0.0019583382 -0.00059385693 -129.00086 0 1396000 -129.00086 -129.00086 0.00039555486 0.00089873482 -0.00039991506 0.00068784483 -129.00086 0 1396089 -129.00086 -129.00086 -2.2605414e-05 2.3650456e-05 -8.8844368e-06 -8.258226e-05 -129.00086 0 Loop time of 1.06868 on 1 procs for 710 steps with 116 atoms 98.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.996491525 -129.000859956 -129.000859956 Force two-norm initial, final = 0.943318 1.73711e-06 Force max component initial, final = 0.911359 4.31938e-07 Final line search alpha, max atom move = 1 4.31938e-07 Iterations, force evaluations = 710 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81517 | 0.81517 | 0.81517 | 0.0 | 76.28 Neigh | 0.11158 | 0.11158 | 0.11158 | 0.0 | 10.44 Comm | 0.040699 | 0.040699 | 0.040699 | 0.0 | 3.81 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.02 Modify | 0.00069404 | 0.00069404 | 0.00069404 | 0.0 | 0.06 Other | | 0.1004 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48467 ave 48467 max 48467 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48467 Ave neighs/atom = 417.819 Neighbor list builds = 122 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1396089 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1396089 -128.92607 -128.92607 134 -37.267633 43.923553 395.34407 -128.92607 0 1396100 -128.93103 -128.93103 3.9174224 14.177408 -129.19765 126.77251 -128.93103 0 1396200 -128.93228 -128.93228 11.77434 2.5021527 15.248229 17.572639 -128.93228 0 1396300 -128.93232 -128.93232 0.48428284 0.035599032 0.93182393 0.48542557 -128.93232 0 1396400 -128.93232 -128.93232 -0.064120789 -0.040989842 -0.08623375 -0.065138776 -128.93232 0 1396500 -128.93232 -128.93232 0.016962064 0.023268899 -0.017088946 0.044706238 -128.93232 0 1396600 -128.93232 -128.93232 0.018408002 0.031747732 0.018408398 0.0050678747 -128.93232 0 1396700 -128.93232 -128.93232 -0.021003026 -0.0046508129 -0.021804483 -0.036553783 -128.93232 0 1396800 -128.93232 -128.93232 -0.01076371 -0.057113074 -0.094519539 0.11934148 -128.93232 0 1396900 -128.93232 -128.93232 0.001744199 3.8326631e-05 0.0015370636 0.0036572067 -128.93232 0 1397000 -128.93232 -128.93232 2.7586708e-05 -0.00020457786 -7.5276868e-05 0.00036261485 -128.93232 0 1397100 -128.93232 -128.93232 -0.00013775616 -0.00024105975 -0.00021035189 3.8143172e-05 -128.93232 0 1397200 -128.93232 -128.93232 3.0239947e-07 4.0324443e-07 4.1931972e-07 8.4634267e-08 -128.93232 0 1397236 -128.93232 -128.93232 -2.9330554e-09 -6.3000332e-09 -1.3222489e-09 -1.1768841e-09 -128.93232 0 Loop time of 1.60764 on 1 procs for 1147 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.92607339 -128.9323213 -128.9323213 Force two-norm initial, final = 1.14284 3.12005e-11 Force max component initial, final = 1.10605 1.76349e-11 Final line search alpha, max atom move = 1 1.76349e-11 Iterations, force evaluations = 1147 2294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2558 | 1.2558 | 1.2558 | 0.0 | 78.11 Neigh | 0.14152 | 0.14152 | 0.14152 | 0.0 | 8.80 Comm | 0.059695 | 0.059695 | 0.059695 | 0.0 | 3.71 Output | 0.00025272 | 0.00025272 | 0.00025272 | 0.0 | 0.02 Modify | 0.001133 | 0.001133 | 0.001133 | 0.0 | 0.07 Other | | 0.1493 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48427 ave 48427 max 48427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48427 Ave neighs/atom = 417.474 Neighbor list builds = 154 Dangerous builds = 99 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1397236 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1397236 -128.85565 -128.85565 135.47654 -45.189078 42.301855 409.31685 -128.85565 0 1397300 -128.86207 -128.86207 -16.749918 -10.968744 -12.579075 -26.701935 -128.86207 0 1397400 -128.86228 -128.86228 -0.10961171 -0.048733388 0.22271526 -0.50281701 -128.86228 0 1397500 -128.86228 -128.86228 0.22945159 0.015417878 0.90705211 -0.23411522 -128.86228 0 1397600 -128.86228 -128.86228 0.0097346 -0.054229265 0.068575327 0.014857737 -128.86228 0 1397700 -128.86228 -128.86228 0.025764704 0.061888279 0.010689878 0.0047159552 -128.86228 0 1397800 -128.86228 -128.86228 -0.00014127292 -0.011374154 -0.023845696 0.034796031 -128.86228 0 1397900 -128.86228 -128.86228 -0.0076923692 -0.01552901 0.030367291 -0.037915388 -128.86228 0 1398000 -128.86228 -128.86228 0.00030660195 -0.0062998374 0.0004460828 0.0067735605 -128.86228 0 1398100 -128.86228 -128.86228 -1.912122e-05 -0.0002459514 0.00010601202 8.2575715e-05 -128.86228 0 1398200 -128.86228 -128.86228 -4.7203047e-08 -1.1756712e-07 -8.9659713e-08 6.561769e-08 -128.86228 0 1398250 -128.86228 -128.86228 -1.3887489e-07 -2.6867866e-07 -7.2743574e-08 -7.5202431e-08 -128.86228 0 Loop time of 1.42438 on 1 procs for 1014 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.855652001 -128.86228199 -128.86228199 Force two-norm initial, final = 1.18441 8.11408e-10 Force max component initial, final = 1.14559 7.52374e-10 Final line search alpha, max atom move = 1 7.52374e-10 Iterations, force evaluations = 1014 2028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1335 | 1.1335 | 1.1335 | 0.0 | 79.58 Neigh | 0.10059 | 0.10059 | 0.10059 | 0.0 | 7.06 Comm | 0.052837 | 0.052837 | 0.052837 | 0.0 | 3.71 Output | 0.00022578 | 0.00022578 | 0.00022578 | 0.0 | 0.02 Modify | 0.0010147 | 0.0010147 | 0.0010147 | 0.0 | 0.07 Other | | 0.1363 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48385 ave 48385 max 48385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48385 Ave neighs/atom = 417.112 Neighbor list builds = 113 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1398250 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1398250 -128.79079 -128.79079 131.11234 -40.530593 38.780799 395.08681 -128.79079 0 1398300 -128.79639 -128.79639 10.530818 1.0303895 10.285282 20.276782 -128.79639 0 1398400 -128.79672 -128.79672 0.58725073 3.2070276 -0.12122334 -1.324052 -128.79672 0 1398500 -128.79677 -128.79677 -0.52238475 -0.13668947 -0.4646294 -0.96583538 -128.79677 0 1398600 -128.79677 -128.79677 -0.068634696 -0.14013478 0.148276 -0.21404531 -128.79677 0 1398700 -128.79677 -128.79677 0.092939889 0.3551971 0.04026592 -0.11664336 -128.79677 0 1398800 -128.79677 -128.79677 -0.0024458784 -0.0025795665 -0.0018016848 -0.0029563839 -128.79677 0 1398843 -128.79677 -128.79677 0.00010924107 -0.0013937847 -0.00053236831 0.0022538763 -128.79677 0 Loop time of 0.889052 on 1 procs for 593 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.790794626 -128.79677315 -128.79677315 Force two-norm initial, final = 1.14107 7.67133e-06 Force max component initial, final = 1.10621 6.31044e-06 Final line search alpha, max atom move = 1 6.31044e-06 Iterations, force evaluations = 593 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65445 | 0.65445 | 0.65445 | 0.0 | 73.61 Neigh | 0.1214 | 0.1214 | 0.1214 | 0.0 | 13.66 Comm | 0.03373 | 0.03373 | 0.03373 | 0.0 | 3.79 Output | 0.00013137 | 0.00013137 | 0.00013137 | 0.0 | 0.01 Modify | 0.00058579 | 0.00058579 | 0.00058579 | 0.0 | 0.07 Other | | 0.07875 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48369 ave 48369 max 48369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48369 Ave neighs/atom = 416.974 Neighbor list builds = 132 Dangerous builds = 90 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1398843 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1398843 -128.73436 -128.73436 114.53113 -38.272987 33.504617 348.36175 -128.73436 0 1398900 -128.73888 -128.73888 6.1813283 -13.455019 1.8489851 30.150018 -128.73888 0 1399000 -128.73906 -128.73906 0.27475277 0.35643373 1.2176738 -0.74984924 -128.73906 0 1399100 -128.73906 -128.73906 -0.34515783 1.0213709 -1.5313087 -0.52553564 -128.73906 0 1399200 -128.73906 -128.73906 -0.67491741 -2.4544199 -1.4142138 1.8438815 -128.73906 0 1399300 -128.73906 -128.73906 0.033313165 3.7524876e-05 0.033431435 0.066470537 -128.73906 0 1399400 -128.73906 -128.73906 0.032404217 0.015573732 0.034133066 0.047505852 -128.73906 0 1399500 -128.73906 -128.73906 0.060592471 0.032966846 0.086251796 0.06255877 -128.73906 0 1399600 -128.73906 -128.73906 -0.0053584382 0.0049139591 -0.020380286 -0.00060898799 -128.73906 0 1399700 -128.73906 -128.73906 -0.00087628267 0.00053341267 0.004455622 -0.0076178827 -128.73906 0 1399800 -128.73906 -128.73906 -1.9880799e-05 -1.6895934e-05 -1.8578796e-05 -2.4167668e-05 -128.73906 0 1399900 -128.73906 -128.73906 -2.675419e-06 -2.5389247e-06 -2.5459524e-06 -2.94138e-06 -128.73906 0 1399988 -128.73906 -128.73906 -2.4694255e-08 1.9170353e-07 1.8159575e-07 -4.4738205e-07 -128.73906 0 Loop time of 1.53283 on 1 procs for 1145 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.734356028 -128.739060888 -128.739060888 Force two-norm initial, final = 1.00699 1.46097e-09 Force max component initial, final = 0.975783 1.25311e-09 Final line search alpha, max atom move = 1 1.25311e-09 Iterations, force evaluations = 1145 2290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2413 | 1.2413 | 1.2413 | 0.0 | 80.98 Neigh | 0.087216 | 0.087216 | 0.087216 | 0.0 | 5.69 Comm | 0.05607 | 0.05607 | 0.05607 | 0.0 | 3.66 Output | 0.00023627 | 0.00023627 | 0.00023627 | 0.0 | 0.02 Modify | 0.0011253 | 0.0011253 | 0.0011253 | 0.0 | 0.07 Other | | 0.1468 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48319 ave 48319 max 48319 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48319 Ave neighs/atom = 416.543 Neighbor list builds = 97 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1399988 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1399988 -128.6874 -128.6874 96.219378 -32.478809 27.307734 293.82921 -128.6874 0 1400000 -128.6901 -128.6901 -10.05796 0.8995319 -16.571631 -14.50178 -128.6901 0 1400100 -128.69074 -128.69074 6.9074359 11.28347 0.95733489 8.4815024 -128.69074 0 1400200 -128.69075 -128.69075 0.48300873 0.045814833 1.994618 -0.59140662 -128.69075 0 1400300 -128.69076 -128.69076 0.11808439 -0.0066489611 0.19136551 0.16953661 -128.69076 0 1400400 -128.69076 -128.69076 0.015589641 0.0072931731 0.016470218 0.023005531 -128.69076 0 1400500 -128.69076 -128.69076 -0.00027480978 0.009665082 0.00055020259 -0.011039714 -128.69076 0 1400581 -128.69076 -128.69076 -1.8606176e-05 -6.8126184e-06 -5.4495467e-06 -4.3556363e-05 -128.69076 0 Loop time of 0.829184 on 1 procs for 593 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.687399331 -128.690755272 -128.690755272 Force two-norm initial, final = 0.849101 2.07929e-07 Force max component initial, final = 0.823336 1.22047e-07 Final line search alpha, max atom move = 1 1.22047e-07 Iterations, force evaluations = 593 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63028 | 0.63028 | 0.63028 | 0.0 | 76.01 Neigh | 0.093113 | 0.093113 | 0.093113 | 0.0 | 11.23 Comm | 0.031809 | 0.031809 | 0.031809 | 0.0 | 3.84 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.02 Modify | 0.00058961 | 0.00058961 | 0.00058961 | 0.0 | 0.07 Other | | 0.07327 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7447 ave 7447 max 7447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48295 ave 48295 max 48295 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48295 Ave neighs/atom = 416.336 Neighbor list builds = 104 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1400581 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1400581 -128.65037 -128.65037 76.031719 -26.240291 21.461067 232.87438 -128.65037 0 1400600 -128.65219 -128.65219 -5.2145269 -6.3083682 -2.2031671 -7.1320452 -128.65219 0 1400700 -128.65249 -128.65249 -4.0011278 -7.2684531 -5.0073479 0.27241767 -128.65249 0 1400800 -128.6525 -128.6525 0.93061002 0.89755802 1.5367888 0.3574833 -128.6525 0 1400900 -128.6525 -128.6525 -0.013603931 0.080699888 -0.30021382 0.17870214 -128.6525 0 1401000 -128.6525 -128.6525 -0.00071922273 -0.017015978 -0.015156117 0.030014426 -128.6525 0 1401100 -128.6525 -128.6525 0.01690404 0.011139691 0.020926023 0.018646404 -128.6525 0 1401168 -128.6525 -128.6525 0.00041029363 -0.00021440753 -0.001856598 0.0033018865 -128.6525 0 Loop time of 0.883878 on 1 procs for 587 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.65036853 -128.652500569 -128.652500569 Force two-norm initial, final = 0.673084 2.42577e-05 Force max component initial, final = 0.652742 9.25505e-06 Final line search alpha, max atom move = 1 9.25505e-06 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66635 | 0.66635 | 0.66635 | 0.0 | 75.39 Neigh | 0.10147 | 0.10147 | 0.10147 | 0.0 | 11.48 Comm | 0.033774 | 0.033774 | 0.033774 | 0.0 | 3.82 Output | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.02 Modify | 0.00060606 | 0.00060606 | 0.00060606 | 0.0 | 0.07 Other | | 0.08153 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48343 ave 48343 max 48343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48343 Ave neighs/atom = 416.75 Neighbor list builds = 106 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1401168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1401168 -128.6233 -128.6233 55.131023 -21.559327 15.338459 171.61394 -128.6233 0 1401200 -128.62435 -128.62435 -3.5079351 11.194298 -7.9513871 -13.766716 -128.62435 0 1401300 -128.62446 -128.62446 1.3698441 2.5797818 1.2224787 0.30727174 -128.62446 0 1401400 -128.62446 -128.62446 0.3284563 0.68135613 0.82683521 -0.52282245 -128.62446 0 1401500 -128.62446 -128.62446 -0.028824049 -0.16531992 0.17438583 -0.095538055 -128.62446 0 1401600 -128.62446 -128.62446 0.026708778 0.010740588 0.02870657 0.040679177 -128.62446 0 1401700 -128.62446 -128.62446 -0.033896155 -0.03854106 -0.040497555 -0.02264985 -128.62446 0 1401800 -128.62446 -128.62446 0.0012157469 0.0014356767 0.0030629194 -0.00085135533 -128.62446 0 1401900 -128.62446 -128.62446 -1.993444e-05 0.0010036532 7.8317851e-05 -0.0011417744 -128.62446 0 1402000 -128.62446 -128.62446 -2.1193899e-08 -3.1938109e-09 -1.2942574e-07 6.9037857e-08 -128.62446 0 1402004 -128.62446 -128.62446 -7.5703307e-08 -1.3067102e-06 1.187928e-06 -1.0832774e-07 -128.62446 0 Loop time of 1.17767 on 1 procs for 836 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.623303356 -128.624458824 -128.624458824 Force two-norm initial, final = 0.496482 5.04032e-09 Force max component initial, final = 0.481155 3.66443e-09 Final line search alpha, max atom move = 1 3.66443e-09 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93418 | 0.93418 | 0.93418 | 0.0 | 79.32 Neigh | 0.085993 | 0.085993 | 0.085993 | 0.0 | 7.30 Comm | 0.043593 | 0.043593 | 0.043593 | 0.0 | 3.70 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.02 Modify | 0.00085378 | 0.00085378 | 0.00085378 | 0.0 | 0.07 Other | | 0.1129 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48287 ave 48287 max 48287 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48287 Ave neighs/atom = 416.267 Neighbor list builds = 96 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1402004 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1402004 -128.60618 -128.60618 35.534954 -13.049146 10.370372 109.28364 -128.60618 0 1402100 -128.60665 -128.60665 -0.73603508 -3.2961259 -2.8233985 3.9114192 -128.60665 0 1402200 -128.60666 -128.60666 0.84971025 2.0947963 -0.41283622 0.86717069 -128.60666 0 1402300 -128.60666 -128.60666 0.14314234 0.091186707 0.72972903 -0.39148871 -128.60666 0 1402400 -128.60666 -128.60666 0.033658826 -0.031939852 0.059897536 0.073018796 -128.60666 0 1402500 -128.60666 -128.60666 -0.0038143726 -0.068850628 -0.0040514087 0.061458919 -128.60666 0 1402600 -128.60666 -128.60666 0.0013402763 -0.010348603 0.0078616153 0.0065078171 -128.60666 0 1402700 -128.60666 -128.60666 -0.0010687178 0.011398852 -0.01474155 0.00013654424 -128.60666 0 1402800 -128.60666 -128.60666 3.0078034e-07 2.4380911e-06 -5.0966778e-06 3.5609278e-06 -128.60666 0 1402900 -128.60666 -128.60666 -2.2444546e-09 1.6312398e-08 -1.6715505e-08 -6.3302562e-09 -128.60666 0 1402969 -128.60666 -128.60666 -8.1936081e-09 4.0032176e-08 -3.7231243e-08 -2.7381757e-08 -128.60666 0 Loop time of 1.26823 on 1 procs for 965 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.60618424 -128.606657302 -128.606657302 Force two-norm initial, final = 0.316024 1.72003e-10 Force max component initial, final = 0.306458 1.12276e-10 Final line search alpha, max atom move = 1 1.12276e-10 Iterations, force evaluations = 965 1930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0441 | 1.0441 | 1.0441 | 0.0 | 82.33 Neigh | 0.05442 | 0.05442 | 0.05442 | 0.0 | 4.29 Comm | 0.04568 | 0.04568 | 0.04568 | 0.0 | 3.60 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.01 Modify | 0.0009315 | 0.0009315 | 0.0009315 | 0.0 | 0.07 Other | | 0.1229 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48319 ave 48319 max 48319 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48319 Ave neighs/atom = 416.543 Neighbor list builds = 58 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1402969 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1402969 -128.59887 -128.59887 16.425697 -3.089756 5.06863 47.298216 -128.59887 0 1403000 -128.59895 -128.59895 -2.2404635 -4.6895296 1.2703704 -3.3022314 -128.59895 0 1403100 -128.59896 -128.59896 0.049222531 -0.13771748 -0.014347004 0.29973208 -128.59896 0 1403200 -128.59896 -128.59896 -0.11040759 -0.033449542 -0.11163267 -0.18614055 -128.59896 0 1403300 -128.59896 -128.59896 -0.050737716 -0.039210179 -0.048170687 -0.064832281 -128.59896 0 1403400 -128.59896 -128.59896 0.00076341437 -0.0037758711 0.0096776217 -0.0036115075 -128.59896 0 1403500 -128.59896 -128.59896 0.00025146676 -0.00075989627 0.00084084352 0.00067345304 -128.59896 0 1403600 -128.59896 -128.59896 -6.3215916e-05 -7.2347191e-05 -9.3809958e-05 -2.34906e-05 -128.59896 0 1403698 -128.59896 -128.59896 2.5878465e-08 -2.2227326e-06 1.9030513e-06 3.9731666e-07 -128.59896 0 Loop time of 1.18799 on 1 procs for 729 steps with 116 atoms 87.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.598867056 -128.59895715 -128.59895715 Force two-norm initial, final = 0.136286 8.54849e-09 Force max component initial, final = 0.132653 6.23425e-09 Final line search alpha, max atom move = 1 6.23425e-09 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9972 | 0.9972 | 0.9972 | 0.0 | 83.94 Neigh | 0.026371 | 0.026371 | 0.026371 | 0.0 | 2.22 Comm | 0.053301 | 0.053301 | 0.053301 | 0.0 | 4.49 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.01 Modify | 0.00072908 | 0.00072908 | 0.00072908 | 0.0 | 0.06 Other | | 0.1102 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48343 ave 48343 max 48343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48343 Ave neighs/atom = 416.75 Neighbor list builds = 30 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1403698 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1403698 -128.60134 -128.60134 -5.5520412 0.2819264 -1.5925783 -15.345472 -128.60134 0 1403700 -128.60134 -128.60134 -1.3706976 -1.841827 -1.8232041 -0.44706169 -128.60134 0 1403800 -128.60134 -128.60134 0.10397579 0.24817807 -0.036470954 0.10022025 -128.60134 0 1403900 -128.60134 -128.60134 0.0019921936 0.015549333 -0.023435163 0.013862411 -128.60134 0 1404000 -128.60134 -128.60134 -0.00019486093 -0.0029542058 0.0055480234 -0.0031784004 -128.60134 0 1404100 -128.60134 -128.60134 0.00011311474 0.00019554914 -0.0019247783 0.0020685734 -128.60134 0 1404200 -128.60134 -128.60134 2.0201428e-05 1.8088732e-05 1.8829619e-05 2.3685934e-05 -128.60134 0 1404300 -128.60134 -128.60134 2.8637229e-08 -1.369382e-07 2.9893372e-07 -7.6083834e-08 -128.60134 0 1404341 -128.60134 -128.60134 1.0748857e-08 9.6729178e-09 1.5824392e-08 6.7492619e-09 -128.60134 0 Loop time of 0.866631 on 1 procs for 643 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.601335455 -128.601343926 -128.601343926 Force two-norm initial, final = 0.0439784 5.56685e-11 Force max component initial, final = 0.0430404 4.43828e-11 Final line search alpha, max atom move = 1 4.43828e-11 Iterations, force evaluations = 643 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7329 | 0.7329 | 0.7329 | 0.0 | 84.57 Neigh | 0.012199 | 0.012199 | 0.012199 | 0.0 | 1.41 Comm | 0.031195 | 0.031195 | 0.031195 | 0.0 | 3.60 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.02 Modify | 0.00069666 | 0.00069666 | 0.00069666 | 0.0 | 0.08 Other | | 0.08946 | | | 10.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48375 ave 48375 max 48375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48375 Ave neighs/atom = 417.026 Neighbor list builds = 14 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1404341 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1404341 -128.61359 -128.61359 -22.542844 10.268548 -6.3094322 -71.587646 -128.61359 0 1404400 -128.6138 -128.6138 0.31276149 0.33717126 0.2558921 0.34522112 -128.6138 0 1404500 -128.61381 -128.61381 -0.22248103 -0.21158861 -0.17638949 -0.27946498 -128.61381 0 1404600 -128.61381 -128.61381 -0.050335044 -0.096719134 -0.062677613 0.0083916146 -128.61381 0 1404700 -128.61381 -128.61381 0.059387157 0.04772865 0.063214531 0.067218291 -128.61381 0 1404800 -128.61381 -128.61381 0.029063114 0.03421181 0.026017882 0.026959651 -128.61381 0 1404900 -128.61381 -128.61381 0.00067912443 -0.0029411988 0.002325377 0.0026531951 -128.61381 0 1405000 -128.61381 -128.61381 -3.8280123e-06 -7.3686358e-05 0.00038935103 -0.00032714871 -128.61381 0 1405045 -128.61381 -128.61381 -0.0010990325 -0.0021166417 -0.00075120194 -0.00042925394 -128.61381 0 Loop time of 0.977312 on 1 procs for 704 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.613590781 -128.613809299 -128.613809299 Force two-norm initial, final = 0.207635 6.43176e-06 Force max component initial, final = 0.200782 5.93599e-06 Final line search alpha, max atom move = 1 5.93599e-06 Iterations, force evaluations = 704 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79588 | 0.79588 | 0.79588 | 0.0 | 81.44 Neigh | 0.046901 | 0.046901 | 0.046901 | 0.0 | 4.80 Comm | 0.036016 | 0.036016 | 0.036016 | 0.0 | 3.69 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.02 Modify | 0.00073338 | 0.00073338 | 0.00073338 | 0.0 | 0.08 Other | | 0.09764 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48351 ave 48351 max 48351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48351 Ave neighs/atom = 416.819 Neighbor list builds = 48 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1405045 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1405045 -128.6357 -128.6357 -42.380807 15.651324 -12.608196 -130.18555 -128.6357 0 1405100 -128.6364 -128.6364 0.23990727 0.75930645 0.11507718 -0.15466182 -128.6364 0 1405200 -128.63642 -128.63642 0.040268462 0.67241635 -0.45794938 -0.093661592 -128.63642 0 1405300 -128.63642 -128.63642 0.036193442 0.027648374 0.047351491 0.03358046 -128.63642 0 1405400 -128.63642 -128.63642 0.021205376 0.022403374 0.022194927 0.019017828 -128.63642 0 1405500 -128.63642 -128.63642 -2.9568639e-06 0.00028762642 -0.00042136875 0.00012487174 -128.63642 0 1405600 -128.63642 -128.63642 -2.8478641e-06 -1.0907504e-06 -3.1324706e-06 -4.3203712e-06 -128.63642 0 1405700 -128.63642 -128.63642 1.7929621e-08 1.6717266e-08 2.0249307e-08 1.6822289e-08 -128.63642 0 1405755 -128.63642 -128.63642 2.9731713e-08 4.1567473e-08 2.1928793e-08 2.5698872e-08 -128.63642 0 Loop time of 1.02465 on 1 procs for 710 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.635702073 -128.636423223 -128.636423223 Force two-norm initial, final = 0.376574 1.50788e-10 Force max component initial, final = 0.365102 1.16554e-10 Final line search alpha, max atom move = 1 1.16554e-10 Iterations, force evaluations = 710 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81948 | 0.81948 | 0.81948 | 0.0 | 79.98 Neigh | 0.064628 | 0.064628 | 0.064628 | 0.0 | 6.31 Comm | 0.038154 | 0.038154 | 0.038154 | 0.0 | 3.72 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.01 Modify | 0.00072169 | 0.00072169 | 0.00072169 | 0.0 | 0.07 Other | | 0.1015 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48391 ave 48391 max 48391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48391 Ave neighs/atom = 417.164 Neighbor list builds = 74 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1405755 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1405755 -128.66773 -128.66773 -60.130636 20.996144 -16.584146 -184.80391 -128.66773 0 1405800 -128.66914 -128.66914 13.098527 5.1232216 -6.3887818 40.561142 -128.66914 0 1405900 -128.66921 -128.66921 0.69813241 -1.8865496 0.55806749 3.4228794 -128.66921 0 1406000 -128.66922 -128.66922 -0.16977943 -0.20554944 -0.32659805 0.022809207 -128.66922 0 1406100 -128.66922 -128.66922 -0.12019584 -0.1830256 -0.080105289 -0.097456632 -128.66922 0 1406200 -128.66922 -128.66922 -0.020975811 0.093113214 -0.023549926 -0.13249072 -128.66922 0 1406300 -128.66922 -128.66922 0.079678891 0.10314285 0.017281398 0.11861242 -128.66922 0 1406400 -128.66922 -128.66922 0.0074798025 -0.0038671891 0.020720705 0.0055858916 -128.66922 0 1406500 -128.66922 -128.66922 0.002297226 0.018086857 -0.0094994064 -0.001695772 -128.66922 0 1406600 -128.66922 -128.66922 -1.2831516e-05 -7.1793964e-06 -1.945911e-05 -1.1856041e-05 -128.66922 0 1406680 -128.66922 -128.66922 7.4945403e-08 -8.2446261e-09 1.5843894e-07 7.464189e-08 -128.66922 0 Loop time of 1.42676 on 1 procs for 925 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.667731831 -128.669224535 -128.669224535 Force two-norm initial, final = 0.533892 5.35917e-10 Force max component initial, final = 0.518196 4.44176e-10 Final line search alpha, max atom move = 1 4.44176e-10 Iterations, force evaluations = 925 1850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0809 | 1.0809 | 1.0809 | 0.0 | 75.76 Neigh | 0.15456 | 0.15456 | 0.15456 | 0.0 | 10.83 Comm | 0.055402 | 0.055402 | 0.055402 | 0.0 | 3.88 Output | 0.00021815 | 0.00021815 | 0.00021815 | 0.0 | 0.02 Modify | 0.00093198 | 0.00093198 | 0.00093198 | 0.0 | 0.07 Other | | 0.1347 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7447 ave 7447 max 7447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48432 ave 48432 max 48432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48432 Ave neighs/atom = 417.517 Neighbor list builds = 162 Dangerous builds = 111 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1406680 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1406680 -128.70974 -128.70974 -77.114644 24.807864 -21.465055 -234.68674 -128.70974 0 1406700 -128.71191 -128.71191 -27.363672 -6.4260683 -30.440161 -45.224787 -128.71191 0 1406800 -128.71221 -128.71221 -0.22764596 -0.11492442 -0.34894138 -0.21907209 -128.71221 0 1406900 -128.71221 -128.71221 0.14223056 0.38039896 0.034572146 0.011720577 -128.71221 0 1407000 -128.71221 -128.71221 -0.64477113 -1.4168756 -0.075742066 -0.44169575 -128.71221 0 1407100 -128.71221 -128.71221 -0.00086522471 0.00086200771 -0.0014229906 -0.0020346912 -128.71221 0 1407200 -128.71221 -128.71221 -0.0090787798 -0.0046291123 -0.0096642377 -0.01294299 -128.71221 0 1407300 -128.71221 -128.71221 6.4840257e-06 7.4642738e-07 -5.464118e-06 2.4169768e-05 -128.71221 0 1407374 -128.71221 -128.71221 -2.5416875e-06 -3.8271935e-06 -4.7846867e-06 9.8681758e-07 -128.71221 0 Loop time of 1.06832 on 1 procs for 694 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.709736026 -128.712213446 -128.712213446 Force two-norm initial, final = 0.677739 3.64123e-08 Force max component initial, final = 0.65792 1.34099e-08 Final line search alpha, max atom move = 1 1.34099e-08 Iterations, force evaluations = 694 1388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81709 | 0.81709 | 0.81709 | 0.0 | 76.48 Neigh | 0.10593 | 0.10593 | 0.10593 | 0.0 | 9.92 Comm | 0.041091 | 0.041091 | 0.041091 | 0.0 | 3.85 Output | 0.00014663 | 0.00014663 | 0.00014663 | 0.0 | 0.01 Modify | 0.00074959 | 0.00074959 | 0.00074959 | 0.0 | 0.07 Other | | 0.1033 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48462 ave 48462 max 48462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48462 Ave neighs/atom = 417.776 Neighbor list builds = 110 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1407374 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1407374 -128.76143 -128.76143 -91.62676 30.680177 -25.59676 -279.9637 -128.76143 0 1407400 -128.76474 -128.76474 22.538533 15.346171 85.022549 -32.753121 -128.76474 0 1407500 -128.76505 -128.76505 -1.9526958 -0.53245453 -3.069108 -2.2565249 -128.76505 0 1407600 -128.76506 -128.76506 0.18021411 0.41055373 0.4047046 -0.27461599 -128.76506 0 1407700 -128.76506 -128.76506 0.072937709 0.38158775 -0.10497958 -0.057795042 -128.76506 0 1407800 -128.76506 -128.76506 -0.025985155 0.12391675 -0.083791818 -0.11808039 -128.76506 0 1407900 -128.76506 -128.76506 0.0010029781 -0.014388811 0.0043122613 0.013085484 -128.76506 0 1408000 -128.76506 -128.76506 0.019609104 0.033876341 0.012584109 0.012366864 -128.76506 0 1408089 -128.76506 -128.76506 -0.0041523313 -0.0007787291 0.0018724002 -0.013550665 -128.76506 0 Loop time of 1.13088 on 1 procs for 715 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.761432774 -128.765061498 -128.765061498 Force two-norm initial, final = 0.808931 3.88076e-05 Force max component initial, final = 0.784623 3.79776e-05 Final line search alpha, max atom move = 1 3.79776e-05 Iterations, force evaluations = 715 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8568 | 0.8568 | 0.8568 | 0.0 | 75.76 Neigh | 0.12036 | 0.12036 | 0.12036 | 0.0 | 10.64 Comm | 0.043723 | 0.043723 | 0.043723 | 0.0 | 3.87 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.01 Modify | 0.00077844 | 0.00077844 | 0.00077844 | 0.0 | 0.07 Other | | 0.1091 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48494 ave 48494 max 48494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48494 Ave neighs/atom = 418.052 Neighbor list builds = 120 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1408089 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1408089 -128.8219 -128.8219 -104.11427 34.006869 -29.113286 -317.23639 -128.8219 0 1408100 -128.82576 -128.82576 -34.973876 -67.850863 -62.018008 24.947244 -128.82576 0 1408200 -128.82663 -128.82663 1.851023 1.1286081 2.6834014 1.7410596 -128.82663 0 1408300 -128.82667 -128.82667 -1.2476643 -0.80235232 0.49475817 -3.4353988 -128.82667 0 1408400 -128.82667 -128.82667 -0.11962645 0.24953495 -0.20125608 -0.40715822 -128.82667 0 1408500 -128.82667 -128.82667 0.12065941 0.22771305 0.1101066 0.024158582 -128.82667 0 1408600 -128.82667 -128.82667 -0.0052196171 0.018066513 -0.029293826 -0.0044315386 -128.82667 0 1408700 -128.82667 -128.82667 0.024158748 0.023351187 0.017157979 0.031967079 -128.82667 0 1408800 -128.82667 -128.82667 0.00014728492 0.00024131849 0.00015617201 4.436424e-05 -128.82667 0 1408900 -128.82667 -128.82667 4.8963262e-06 -4.2822207e-05 -4.6843441e-05 0.00010435463 -128.82667 0 1409000 -128.82667 -128.82667 5.0579025e-09 -5.8266668e-08 6.6395572e-08 7.0448033e-09 -128.82667 0 1409048 -128.82667 -128.82667 1.4181707e-09 2.1330663e-08 -1.6083358e-08 -9.9279228e-10 -128.82667 0 Loop time of 1.52778 on 1 procs for 959 steps with 116 atoms 97.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.821903344 -128.826674545 -128.826674545 Force two-norm initial, final = 0.916551 7.82886e-11 Force max component initial, final = 0.888779 5.97329e-11 Final line search alpha, max atom move = 1 5.97329e-11 Iterations, force evaluations = 959 1918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1739 | 1.1739 | 1.1739 | 0.0 | 76.84 Neigh | 0.15091 | 0.15091 | 0.15091 | 0.0 | 9.88 Comm | 0.057474 | 0.057474 | 0.057474 | 0.0 | 3.76 Output | 0.00024295 | 0.00024295 | 0.00024295 | 0.0 | 0.02 Modify | 0.0010157 | 0.0010157 | 0.0010157 | 0.0 | 0.07 Other | | 0.1442 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48470 ave 48470 max 48470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48470 Ave neighs/atom = 417.845 Neighbor list builds = 156 Dangerous builds = 106 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1409048 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1409048 -128.88911 -128.88911 -115.03238 34.683099 -32.701144 -347.0791 -128.88911 0 1409100 -128.89457 -128.89457 -0.98013127 -7.8802829 9.5589606 -4.6190715 -128.89457 0 1409200 -128.89482 -128.89482 0.040335293 -0.68612293 -0.40770652 1.2148353 -128.89482 0 1409300 -128.89482 -128.89482 0.17179133 0.21752998 -0.34022924 0.63807323 -128.89482 0 1409400 -128.89483 -128.89483 -0.013576303 0.023293544 -0.021787314 -0.042235138 -128.89483 0 1409500 -128.89483 -128.89483 0.00029260072 0.0016782982 -0.0016390289 0.00083853286 -128.89483 0 1409600 -128.89483 -128.89483 7.6210407e-07 -3.5428653e-05 8.6858367e-06 2.9029128e-05 -128.89483 0 1409615 -128.89483 -128.89483 -1.393979e-05 -2.5747267e-05 -8.4035273e-06 -7.6685758e-06 -128.89483 0 Loop time of 0.981657 on 1 procs for 567 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.889113857 -128.894825274 -128.894825274 Force two-norm initial, final = 1.00177 8.00606e-08 Force max component initial, final = 0.972015 7.20693e-08 Final line search alpha, max atom move = 1 7.20693e-08 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6737 | 0.6737 | 0.6737 | 0.0 | 68.63 Neigh | 0.18116 | 0.18116 | 0.18116 | 0.0 | 18.45 Comm | 0.03979 | 0.03979 | 0.03979 | 0.0 | 4.05 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.01 Modify | 0.00057244 | 0.00057244 | 0.00057244 | 0.0 | 0.06 Other | | 0.08629 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48470 ave 48470 max 48470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48470 Ave neighs/atom = 417.845 Neighbor list builds = 168 Dangerous builds = 124 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1409615 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1409615 -128.95916 -128.95916 -117.45603 33.332616 -36.668135 -349.03257 -128.95916 0 1409700 -128.96495 -128.96495 -1.0415407 2.0934866 -22.71339 17.495282 -128.96495 0 1409800 -128.96508 -128.96508 0.82186782 0.46105858 0.97924664 1.0252982 -128.96508 0 1409900 -128.96508 -128.96508 -0.24365126 -0.080037722 -0.23688044 -0.41403561 -128.96508 0 1410000 -128.96508 -128.96508 -0.22212356 -0.36109512 -0.10479317 -0.20048237 -128.96508 0 1410100 -128.96508 -128.96508 0.0054281962 0.028515276 0.0017870923 -0.01401778 -128.96508 0 1410200 -128.96508 -128.96508 0.015374422 0.016281238 0.010688774 0.019153255 -128.96508 0 1410300 -128.96508 -128.96508 0.0006838002 -0.0004935494 -0.00063074832 0.0031756983 -128.96508 0 1410383 -128.96508 -128.96508 -1.5621701e-05 9.0441153e-05 -0.00010227826 -3.5027997e-05 -128.96508 0 Loop time of 1.20647 on 1 procs for 768 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.959155009 -128.965084945 -128.965084945 Force two-norm initial, final = 1.0083 4.07814e-07 Force max component initial, final = 0.977083 2.86222e-07 Final line search alpha, max atom move = 1 2.86222e-07 Iterations, force evaluations = 768 1536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9256 | 0.9256 | 0.9256 | 0.0 | 76.72 Neigh | 0.11479 | 0.11479 | 0.11479 | 0.0 | 9.51 Comm | 0.046601 | 0.046601 | 0.046601 | 0.0 | 3.86 Output | 0.00016046 | 0.00016046 | 0.00016046 | 0.0 | 0.01 Modify | 0.00083303 | 0.00083303 | 0.00083303 | 0.0 | 0.07 Other | | 0.1185 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48491 ave 48491 max 48491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48491 Ave neighs/atom = 418.026 Neighbor list builds = 130 Dangerous builds = 90 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1410383 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1410383 -129.02503 -129.02503 -107.50967 31.262136 -35.969518 -317.82162 -129.02503 0 1410400 -129.0292 -129.0292 35.327293 143.55817 1.4515792 -39.027872 -129.0292 0 1410500 -129.03 -129.03 -0.30527689 -4.5484913 -0.24270493 3.8753656 -129.03 0 1410600 -129.03003 -129.03003 -0.15789628 -0.30458693 -0.044071435 -0.12503048 -129.03003 0 1410700 -129.03003 -129.03003 0.026602627 0.11328427 -0.016526422 -0.016949966 -129.03003 0 1410800 -129.03003 -129.03003 -0.042094028 -0.046913312 -0.035858388 -0.043510385 -129.03003 0 1410900 -129.03003 -129.03003 0.0012869521 0.0079591715 -0.0019386342 -0.0021596811 -129.03003 0 Loop time of 0.844568 on 1 procs for 517 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.025034367 -129.030030068 -129.030030068 Force two-norm initial, final = 0.919386 2.39813e-05 Force max component initial, final = 0.889345 2.22603e-05 Final line search alpha, max atom move = 1 2.22603e-05 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59797 | 0.59797 | 0.59797 | 0.0 | 70.80 Neigh | 0.1364 | 0.1364 | 0.1364 | 0.0 | 16.15 Comm | 0.033918 | 0.033918 | 0.033918 | 0.0 | 4.02 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.01 Modify | 0.00055861 | 0.00055861 | 0.00055861 | 0.0 | 0.07 Other | | 0.07562 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48571 ave 48571 max 48571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48571 Ave neighs/atom = 418.716 Neighbor list builds = 146 Dangerous builds = 99 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1410900 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1410900 -129.07646 -129.07646 -81.645296 26.061202 -30.3785 -240.61859 -129.07646 0 1411000 -129.07928 -129.07928 -0.53198555 2.7481475 -5.1362231 0.79211888 -129.07928 0 1411100 -129.07933 -129.07933 -0.24006406 -0.19407423 -0.055185486 -0.47093247 -129.07933 0 1411200 -129.07933 -129.07933 -0.05025045 -0.0021599835 -0.17864111 0.030049746 -129.07933 0 1411300 -129.07933 -129.07933 -0.013573397 -0.0016514495 -0.010613887 -0.028454853 -129.07933 0 1411400 -129.07933 -129.07933 0.0014791311 -0.0038250358 0.0037163226 0.0045461064 -129.07933 0 1411500 -129.07933 -129.07933 0.0036074053 -0.0010339628 0.0040566698 0.0077995088 -129.07933 0 1411520 -129.07933 -129.07933 0.021739568 0.034525211 0.014132157 0.016561335 -129.07933 0 Loop time of 0.948461 on 1 procs for 620 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.076457978 -129.07933074 -129.07933074 Force two-norm initial, final = 0.697995 0.00011686 Force max component initial, final = 0.673065 9.65364e-05 Final line search alpha, max atom move = 1 9.65364e-05 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71015 | 0.71015 | 0.71015 | 0.0 | 74.87 Neigh | 0.11121 | 0.11121 | 0.11121 | 0.0 | 11.72 Comm | 0.037444 | 0.037444 | 0.037444 | 0.0 | 3.95 Output | 0.00011754 | 0.00011754 | 0.00011754 | 0.0 | 0.01 Modify | 0.00059867 | 0.00059867 | 0.00059867 | 0.0 | 0.06 Other | | 0.08894 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48611 ave 48611 max 48611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48611 Ave neighs/atom = 419.06 Neighbor list builds = 112 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1411520 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1411520 -129.1013 -129.1013 -38.402067 17.671122 -19.229187 -113.64814 -129.1013 0 1411600 -129.10191 -129.10191 -4.7843243 -5.0754003 -2.4437025 -6.8338703 -129.10191 0 1411700 -129.10193 -129.10193 -0.20752287 -0.31170245 -0.52747129 0.21660514 -129.10193 0 1411800 -129.10193 -129.10193 -0.015339987 -0.1651737 0.15189518 -0.032741446 -129.10193 0 1411900 -129.10193 -129.10193 0.15438422 0.14217779 0.15428729 0.1666876 -129.10193 0 1412000 -129.10193 -129.10193 -0.01793562 0.0045825859 0.03461508 -0.093004527 -129.10193 0 1412100 -129.10193 -129.10193 -0.0081319276 -0.024408229 -0.0062318579 0.0062443039 -129.10193 0 1412200 -129.10193 -129.10193 0.0059169655 0.013138424 0.004793991 -0.00018151912 -129.10193 0 1412300 -129.10193 -129.10193 3.6918009e-06 -5.0558998e-05 8.6880453e-05 -2.5246052e-05 -129.10193 0 1412400 -129.10193 -129.10193 -3.3644189e-07 -1.8530752e-07 -3.8662309e-07 -4.3739506e-07 -129.10193 0 1412442 -129.10193 -129.10193 -2.3898217e-08 -8.2804766e-08 -3.3684729e-08 4.4794845e-08 -129.10193 0 Loop time of 1.34196 on 1 procs for 922 steps with 116 atoms 95.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.101304185 -129.101927086 -129.101927086 Force two-norm initial, final = 0.333468 6.07915e-10 Force max component initial, final = 0.317816 2.31517e-10 Final line search alpha, max atom move = 1 2.31517e-10 Iterations, force evaluations = 922 1844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0685 | 1.0685 | 1.0685 | 0.0 | 79.62 Neigh | 0.093366 | 0.093366 | 0.093366 | 0.0 | 6.96 Comm | 0.050547 | 0.050547 | 0.050547 | 0.0 | 3.77 Output | 0.00022531 | 0.00022531 | 0.00022531 | 0.0 | 0.02 Modify | 0.00091457 | 0.00091457 | 0.00091457 | 0.0 | 0.07 Other | | 0.1284 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48612 ave 48612 max 48612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48612 Ave neighs/atom = 419.069 Neighbor list builds = 106 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1412442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1412442 -129.09114 -129.09114 18.993954 7.106994 -4.1947471 54.069616 -129.09114 0 1412500 -129.09127 -129.09127 -0.26231272 -4.2545887 -0.18632213 3.6539727 -129.09127 0 1412600 -129.09127 -129.09127 -0.013653608 0.041568033 -0.10895346 0.0264246 -129.09127 0 1412700 -129.09127 -129.09127 -0.0075003623 0.035011414 -0.032043637 -0.025468864 -129.09127 0 1412800 -129.09127 -129.09127 0.021698218 -0.0063906961 0.055029371 0.01645598 -129.09127 0 1412900 -129.09127 -129.09127 0.00022789235 0.00027662843 0.00035106925 5.5979363e-05 -129.09127 0 1413000 -129.09127 -129.09127 2.3581815e-08 -8.4172561e-08 -3.4223761e-08 1.8914177e-07 -129.09127 0 1413077 -129.09127 -129.09127 -5.2339315e-09 -5.9001181e-09 3.825092e-09 -1.3626768e-08 -129.09127 0 Loop time of 0.884178 on 1 procs for 635 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.091141854 -129.091274714 -129.091274714 Force two-norm initial, final = 0.156486 4.97889e-11 Force max component initial, final = 0.151187 3.81021e-11 Final line search alpha, max atom move = 1 3.81021e-11 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72017 | 0.72017 | 0.72017 | 0.0 | 81.45 Neigh | 0.041234 | 0.041234 | 0.041234 | 0.0 | 4.66 Comm | 0.03282 | 0.03282 | 0.03282 | 0.0 | 3.71 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.02 Modify | 0.0006609 | 0.0006609 | 0.0006609 | 0.0 | 0.07 Other | | 0.08915 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48572 ave 48572 max 48572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48572 Ave neighs/atom = 418.724 Neighbor list builds = 44 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1413077 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1413077 -129.04736 -129.04736 77.728392 -3.6875034 12.121567 224.75111 -129.04736 0 1413100 -129.04932 -129.04932 -14.18822 -5.6392097 -32.197564 -4.727886 -129.04932 0 1413200 -129.04953 -129.04953 0.33525629 1.6369735 3.6916747 -4.3228793 -129.04953 0 1413300 -129.04954 -129.04954 0.16469598 -0.016910893 0.12599488 0.38500397 -129.04954 0 1413400 -129.04954 -129.04954 0.27824636 0.38509744 0.40303799 0.046603648 -129.04954 0 1413500 -129.04954 -129.04954 0.078683776 0.02766369 0.028251446 0.18013619 -129.04954 0 1413600 -129.04954 -129.04954 0.01972833 0.014518124 0.03866661 0.006000257 -129.04954 0 1413700 -129.04954 -129.04954 0.0023182506 0.0032007102 0.0029803415 0.00077370006 -129.04954 0 1413800 -129.04954 -129.04954 -9.9587547e-05 -5.9930189e-05 -5.8546199e-05 -0.00018028625 -129.04954 0 1413811 -129.04954 -129.04954 7.748386e-10 1.1096821e-06 8.3695841e-07 -1.944316e-06 -129.04954 0 Loop time of 1.09157 on 1 procs for 734 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -129.047359783 -129.049542476 -129.049542476 Force two-norm initial, final = 0.644342 2.98612e-08 Force max component initial, final = 0.628476 6.0378e-09 Final line search alpha, max atom move = 0.5 3.0189e-09 Iterations, force evaluations = 734 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86671 | 0.86671 | 0.86671 | 0.0 | 79.40 Neigh | 0.07346 | 0.07346 | 0.07346 | 0.0 | 6.73 Comm | 0.041035 | 0.041035 | 0.041035 | 0.0 | 3.76 Output | 0.00016665 | 0.00016665 | 0.00016665 | 0.0 | 0.02 Modify | 0.00080228 | 0.00080228 | 0.00080228 | 0.0 | 0.07 Other | | 0.1094 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48516 ave 48516 max 48516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48516 Ave neighs/atom = 418.241 Neighbor list builds = 78 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1413811 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1413811 -128.98093 -128.98093 120.83886 -19.094688 24.378577 357.23268 -128.98093 0 1413900 -128.9861 -128.9861 -0.63478512 -0.53774457 -0.58739817 -0.77921263 -128.9861 0 1414000 -128.98615 -128.98615 -0.028419964 -0.053662206 -0.079921274 0.048323588 -128.98615 0 1414100 -128.98615 -128.98615 -0.059403932 -0.11289343 -0.059324396 -0.0059939725 -128.98615 0 1414200 -128.98615 -128.98615 0.66110793 0.3876415 0.72057176 0.87511054 -128.98615 0 1414300 -128.98615 -128.98615 0.0088433351 0.017035873 -0.0062085821 0.015702714 -128.98615 0 1414400 -128.98615 -128.98615 0.013815853 -0.0040252373 0.025531335 0.019941463 -128.98615 0 1414500 -128.98615 -128.98615 0.0022711005 0.0050136832 0.0011173636 0.00068225485 -128.98615 0 1414600 -128.98615 -128.98615 -0.00094230865 -0.0019727237 -0.0022798941 0.0014256918 -128.98615 0 1414700 -128.98615 -128.98615 -6.1594939e-07 -2.741751e-06 2.020093e-06 -1.1261901e-06 -128.98615 0 1414800 -128.98615 -128.98615 -2.1862991e-08 -2.8146247e-08 -3.0185777e-08 -7.2569496e-09 -128.98615 0 1414865 -128.98615 -128.98615 -3.8976966e-11 2.2559395e-10 -6.5980074e-10 3.1727588e-10 -128.98615 0 Loop time of 1.58937 on 1 procs for 1054 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.980934753 -128.986151496 -128.986151496 Force two-norm initial, final = 1.02604 3.57455e-12 Force max component initial, final = 0.99916 1.84596e-12 Final line search alpha, max atom move = 1 1.84596e-12 Iterations, force evaluations = 1054 2108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2516 | 1.2516 | 1.2516 | 0.0 | 78.75 Neigh | 0.11651 | 0.11651 | 0.11651 | 0.0 | 7.33 Comm | 0.060847 | 0.060847 | 0.060847 | 0.0 | 3.83 Output | 0.00023675 | 0.00023675 | 0.00023675 | 0.0 | 0.01 Modify | 0.0011988 | 0.0011988 | 0.0011988 | 0.0 | 0.08 Other | | 0.159 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48460 ave 48460 max 48460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48460 Ave neighs/atom = 417.759 Neighbor list builds = 124 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1414865 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1414865 -128.90514 -128.90514 144.66813 -25.630141 30.622637 429.01189 -128.90514 0 1414900 -128.91192 -128.91192 -31.843508 -93.173683 9.9761239 -12.332964 -128.91192 0 1415000 -128.9124 -128.9124 -0.57025168 -1.5000909 -0.014972924 -0.19569127 -128.9124 0 1415100 -128.91241 -128.91241 -0.86523996 -1.6493307 -0.19792324 -0.74846594 -128.91241 0 1415200 -128.91241 -128.91241 0.21758606 0.45320511 0.48468334 -0.28513028 -128.91241 0 1415300 -128.91241 -128.91241 0.0052089998 0.0075774495 0.00054567551 0.0075038744 -128.91241 0 1415400 -128.91241 -128.91241 0.0015336096 0.00020906961 -0.00031927701 0.0047110363 -128.91241 0 1415500 -128.91241 -128.91241 1.6041057e-05 -2.6447018e-05 -1.6075158e-05 9.0645346e-05 -128.91241 0 1415581 -128.91241 -128.91241 -1.9762612e-08 7.0550547e-08 8.1531457e-08 -2.1136984e-07 -128.91241 0 Loop time of 1.02339 on 1 procs for 716 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.905139663 -128.91241488 -128.91241488 Force two-norm initial, final = 1.23287 1.36618e-09 Force max component initial, final = 1.20034 5.91354e-10 Final line search alpha, max atom move = 1 5.91354e-10 Iterations, force evaluations = 716 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76321 | 0.76321 | 0.76321 | 0.0 | 74.58 Neigh | 0.12822 | 0.12822 | 0.12822 | 0.0 | 12.53 Comm | 0.040267 | 0.040267 | 0.040267 | 0.0 | 3.93 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.01 Modify | 0.0007093 | 0.0007093 | 0.0007093 | 0.0 | 0.07 Other | | 0.09084 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48427 ave 48427 max 48427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48427 Ave neighs/atom = 417.474 Neighbor list builds = 136 Dangerous builds = 86 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1415581 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1415581 -128.82975 -128.82975 148.45149 -33.151705 32.428408 446.07778 -128.82975 0 1415600 -128.83636 -128.83636 9.0827589 14.539959 9.9942525 2.7140649 -128.83636 0 1415700 -128.83741 -128.83741 -10.765112 -15.862111 -7.2884451 -9.1447812 -128.83741 0 1415800 -128.83745 -128.83745 -1.1781633 0.48759943 -3.6431093 -0.3789799 -128.83745 0 1415900 -128.83746 -128.83746 -0.079657947 -0.71966365 -0.043293986 0.5239838 -128.83746 0 1416000 -128.83746 -128.83746 0.014155543 0.017176662 0.01516124 0.010128729 -128.83746 0 1416100 -128.83746 -128.83746 0.0056700257 0.0099774702 0.0015169611 0.0055156458 -128.83746 0 1416113 -128.83746 -128.83746 -0.0020218434 -0.00035688914 -0.0027125662 -0.0029960748 -128.83746 0 Loop time of 0.828174 on 1 procs for 532 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.829745109 -128.837458656 -128.837458656 Force two-norm initial, final = 1.28321 1.18488e-05 Force max component initial, final = 1.24862 8.38586e-06 Final line search alpha, max atom move = 1 8.38586e-06 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59853 | 0.59853 | 0.59853 | 0.0 | 72.27 Neigh | 0.12256 | 0.12256 | 0.12256 | 0.0 | 14.80 Comm | 0.032817 | 0.032817 | 0.032817 | 0.0 | 3.96 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.02 Modify | 0.00055075 | 0.00055075 | 0.00055075 | 0.0 | 0.07 Other | | 0.07358 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48399 ave 48399 max 48399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48399 Ave neighs/atom = 417.233 Neighbor list builds = 138 Dangerous builds = 95 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1416113 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1416113 -128.87499 -128.87499 -68.744185 -14.42255 13.637346 -205.44735 -128.87499 0 1416200 -128.87688 -128.87688 -5.9442367 -7.4063339 -6.0589495 -4.3674268 -128.87688 0 1416300 -128.87693 -128.87693 -0.12521658 -0.6053657 -0.35538827 0.58510422 -128.87693 0 1416400 -128.87693 -128.87693 0.021175549 -0.1178926 0.2488221 -0.067402853 -128.87693 0 1416500 -128.87693 -128.87693 0.053696249 0.26637 -0.061411039 -0.043870211 -128.87693 0 1416600 -128.87693 -128.87693 -0.0049220962 -7.4449692e-05 -0.0049409869 -0.0097508521 -128.87693 0 1416700 -128.87693 -128.87693 0.00033791893 0.00016367107 0.00083370298 1.6382743e-05 -128.87693 0 1416794 -128.87693 -128.87693 -6.1303321e-06 -3.8434332e-07 -7.7357307e-06 -1.0270922e-05 -128.87693 0 Loop time of 0.91049 on 1 procs for 681 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.874991335 -128.876933683 -128.876933683 Force two-norm initial, final = 0.590556 4.53856e-08 Force max component initial, final = 0.575326 2.8763e-08 Final line search alpha, max atom move = 1 2.8763e-08 Iterations, force evaluations = 681 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70685 | 0.70685 | 0.70685 | 0.0 | 77.63 Neigh | 0.086317 | 0.086317 | 0.086317 | 0.0 | 9.48 Comm | 0.034948 | 0.034948 | 0.034948 | 0.0 | 3.84 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.01 Modify | 0.00062132 | 0.00062132 | 0.00062132 | 0.0 | 0.07 Other | | 0.08163 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48375 ave 48375 max 48375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48375 Ave neighs/atom = 417.026 Neighbor list builds = 100 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1416794 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1416794 -128.80129 -128.80129 134.80679 -43.139691 37.27341 410.28664 -128.80129 0 1416800 -128.80569 -128.80569 -87.716701 -138.8046 -95.432551 -28.912953 -128.80569 0 1416900 -128.80784 -128.80784 -16.483403 -25.794109 -13.342634 -10.313465 -128.80784 0 1417000 -128.80788 -128.80788 -1.0783918 -1.879212 0.61184088 -1.9678044 -128.80788 0 1417100 -128.80788 -128.80788 0.35563581 0.5168753 0.46343808 0.086594033 -128.80788 0 1417200 -128.80788 -128.80788 -0.0021068524 0.018795197 -0.043965638 0.018849884 -128.80788 0 1417300 -128.80788 -128.80788 0.0074240409 0.0077107082 0.0048924128 0.0096690016 -128.80788 0 1417400 -128.80788 -128.80788 6.9394826e-06 1.3271382e-05 4.8289805e-07 7.064168e-06 -128.80788 0 1417444 -128.80788 -128.80788 6.4763652e-06 4.5556256e-05 1.2086148e-06 -2.7335775e-05 -128.80788 0 Loop time of 0.891809 on 1 procs for 650 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.801290429 -128.807879719 -128.807879719 Force two-norm initial, final = 1.18515 1.48966e-07 Force max component initial, final = 1.14867 1.27611e-07 Final line search alpha, max atom move = 1 1.27611e-07 Iterations, force evaluations = 650 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67522 | 0.67522 | 0.67522 | 0.0 | 75.71 Neigh | 0.10278 | 0.10278 | 0.10278 | 0.0 | 11.52 Comm | 0.034662 | 0.034662 | 0.034662 | 0.0 | 3.89 Output | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.02 Modify | 0.00059175 | 0.00059175 | 0.00059175 | 0.0 | 0.07 Other | | 0.07841 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48375 ave 48375 max 48375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48375 Ave neighs/atom = 417.026 Neighbor list builds = 122 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1417444 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1417444 -128.74047 -128.74047 122.98243 -38.947271 33.157134 374.73741 -128.74047 0 1417500 -128.7457 -128.7457 0.2112634 0.63506603 1.7829017 -1.7841775 -128.7457 0 1417600 -128.74589 -128.74589 -1.165548 -0.58400288 -1.234687 -1.6779541 -128.74589 0 1417700 -128.7459 -128.7459 -0.32523639 -0.28425075 -0.43060142 -0.26085701 -128.7459 0 1417800 -128.7459 -128.7459 0.046887212 0.19160703 0.07760495 -0.12855035 -128.7459 0 1417900 -128.7459 -128.7459 0.044375469 0.045892003 -0.00079274042 0.088027145 -128.7459 0 1418000 -128.7459 -128.7459 0.00013766345 0.00060761721 0.00017455557 -0.00036918243 -128.7459 0 1418100 -128.7459 -128.7459 2.2518811e-05 8.966963e-05 -4.929326e-06 -1.718387e-05 -128.7459 0 1418200 -128.7459 -128.7459 -1.6623136e-08 -1.4305654e-07 9.5640697e-08 -2.4535618e-09 -128.7459 0 1418203 -128.7459 -128.7459 2.4443512e-08 2.1373738e-08 1.7423931e-08 3.4532867e-08 -128.7459 0 Loop time of 1.01282 on 1 procs for 759 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.74047216 -128.745900457 -128.745900457 Force two-norm initial, final = 1.08194 2.35462e-10 Force max component initial, final = 1.04959 9.67193e-11 Final line search alpha, max atom move = 1 9.67193e-11 Iterations, force evaluations = 759 1518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78559 | 0.78559 | 0.78559 | 0.0 | 77.56 Neigh | 0.096319 | 0.096319 | 0.096319 | 0.0 | 9.51 Comm | 0.039155 | 0.039155 | 0.039155 | 0.0 | 3.87 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.02 Modify | 0.00074387 | 0.00074387 | 0.00074387 | 0.0 | 0.07 Other | | 0.09085 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48335 ave 48335 max 48335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48335 Ave neighs/atom = 416.681 Neighbor list builds = 114 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1418203 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1418203 -128.68889 -128.68889 106.2572 -33.180023 28.173802 323.77782 -128.68889 0 1418300 -128.69291 -128.69291 -3.1609184 -4.6812805 -2.8609189 -1.9405558 -128.69291 0 1418400 -128.69293 -128.69293 0.030467211 0.0091998722 -0.0071823209 0.08938408 -128.69293 0 1418500 -128.69293 -128.69293 0.0059630736 0.37972124 -0.11825445 -0.24357757 -128.69293 0 1418600 -128.69293 -128.69293 0.046938439 -0.0588681 0.23521088 -0.035527463 -128.69293 0 1418700 -128.69293 -128.69293 -0.012911769 -0.016012729 -0.0036017954 -0.019120783 -128.69293 0 1418800 -128.69293 -128.69293 0.00045865189 0.0010182031 -0.0029339448 0.0032916974 -128.69293 0 1418856 -128.69293 -128.69293 0.00025382585 -0.00027347854 0.00033272486 0.00070223123 -128.69293 0 Loop time of 0.9397 on 1 procs for 653 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.688885836 -128.692933339 -128.692933339 Force two-norm initial, final = 0.934429 2.3139e-06 Force max component initial, final = 0.907215 1.9676e-06 Final line search alpha, max atom move = 1 1.9676e-06 Iterations, force evaluations = 653 1306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72537 | 0.72537 | 0.72537 | 0.0 | 77.19 Neigh | 0.089157 | 0.089157 | 0.089157 | 0.0 | 9.49 Comm | 0.036082 | 0.036082 | 0.036082 | 0.0 | 3.84 Output | 0.00011277 | 0.00011277 | 0.00011277 | 0.0 | 0.01 Modify | 0.00066805 | 0.00066805 | 0.00066805 | 0.0 | 0.07 Other | | 0.08832 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48319 ave 48319 max 48319 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48319 Ave neighs/atom = 416.543 Neighbor list builds = 104 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1418856 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1418856 -128.64717 -128.64717 85.568347 -29.062404 22.014014 263.75343 -128.64717 0 1418900 -128.64974 -128.64974 -30.549749 -35.375728 -30.043735 -26.229785 -128.64974 0 1419000 -128.64988 -128.64988 -5.1612931 5.201896 -16.90404 -3.7817351 -128.64988 0 1419100 -128.64988 -128.64988 -0.37473318 -0.46910818 -0.78647564 0.13138428 -128.64988 0 1419200 -128.64988 -128.64988 -0.25032366 -0.29437676 -0.33471027 -0.12188395 -128.64988 0 1419300 -128.64988 -128.64988 -0.015942198 -0.0049521376 -0.028277265 -0.01459719 -128.64988 0 1419400 -128.64988 -128.64988 0.0043856031 0.0065921083 0.011634249 -0.005069548 -128.64988 0 1419500 -128.64988 -128.64988 0.0032706625 0.008982152 0.0045878276 -0.003757992 -128.64988 0 1419524 -128.64988 -128.64988 0.0091210903 0.013456062 -0.0052312807 0.01913849 -128.64988 0 Loop time of 0.928781 on 1 procs for 668 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.647172273 -128.649884329 -128.649884329 Force two-norm initial, final = 0.761589 7.18248e-05 Force max component initial, final = 0.739286 5.36435e-05 Final line search alpha, max atom move = 1 5.36435e-05 Iterations, force evaluations = 668 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72435 | 0.72435 | 0.72435 | 0.0 | 77.99 Neigh | 0.082745 | 0.082745 | 0.082745 | 0.0 | 8.91 Comm | 0.035179 | 0.035179 | 0.035179 | 0.0 | 3.79 Output | 0.00016069 | 0.00016069 | 0.00016069 | 0.0 | 0.02 Modify | 0.00064015 | 0.00064015 | 0.00064015 | 0.0 | 0.07 Other | | 0.08571 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48343 ave 48343 max 48343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48343 Ave neighs/atom = 416.75 Neighbor list builds = 94 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1419524 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1419524 -128.61544 -128.61544 65.76062 -22.889386 16.988418 203.18283 -128.61544 0 1419600 -128.61701 -128.61701 0.89091129 -0.033475039 1.3140548 1.3921541 -128.61701 0 1419700 -128.61704 -128.61704 0.24961101 -0.0046743348 0.60523463 0.14827274 -128.61704 0 1419800 -128.61704 -128.61704 -0.33696599 0.27208069 -0.71316138 -0.56981729 -128.61704 0 1419900 -128.61704 -128.61704 -0.035113033 -0.087384907 0.051048648 -0.069002839 -128.61704 0 1420000 -128.61704 -128.61704 -0.013567673 -0.0081420036 -0.051595983 0.019034968 -128.61704 0 1420100 -128.61704 -128.61704 -0.011117008 -0.0052342368 -0.014897637 -0.013219151 -128.61704 0 1420200 -128.61704 -128.61704 -0.0013283091 -0.00064508046 -0.004258801 0.00091895418 -128.61704 0 1420300 -128.61704 -128.61704 -8.7816538e-09 -4.9538403e-07 -6.445435e-07 1.1135826e-06 -128.61704 0 1420400 -128.61704 -128.61704 -3.4729294e-10 2.8848593e-10 3.1752442e-09 -4.5056089e-09 -128.61704 0 1420429 -128.61704 -128.61704 7.1290067e-09 -5.4157806e-09 1.0629552e-08 1.6173249e-08 -128.61704 0 Loop time of 1.23772 on 1 procs for 905 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.615435183 -128.61703923 -128.61703923 Force two-norm initial, final = 0.586664 5.67602e-11 Force max component initial, final = 0.569675 4.53456e-11 Final line search alpha, max atom move = 1 4.53456e-11 Iterations, force evaluations = 905 1810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98936 | 0.98936 | 0.98936 | 0.0 | 79.93 Neigh | 0.082167 | 0.082167 | 0.082167 | 0.0 | 6.64 Comm | 0.046116 | 0.046116 | 0.046116 | 0.0 | 3.73 Output | 0.00019622 | 0.00019622 | 0.00019622 | 0.0 | 0.02 Modify | 0.00085664 | 0.00085664 | 0.00085664 | 0.0 | 0.07 Other | | 0.119 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48303 ave 48303 max 48303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48303 Ave neighs/atom = 416.405 Neighbor list builds = 82 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1420429 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1420429 -128.59359 -128.59359 44.572338 -17.657709 11.877231 139.49749 -128.59359 0 1420500 -128.59433 -128.59433 -2.5099217 -10.617355 -3.9589259 7.046516 -128.59433 0 1420600 -128.59436 -128.59436 -0.22622682 0.156883 -0.16104822 -0.67451526 -128.59436 0 1420700 -128.59436 -128.59436 -0.085574639 -0.11522782 0.074077138 -0.21557323 -128.59436 0 1420800 -128.59436 -128.59436 -0.031469724 -0.034751227 0.00087610867 -0.060534055 -128.59436 0 1420900 -128.59436 -128.59436 -0.0015073607 0.011368563 -0.0047666628 -0.011123982 -128.59436 0 1421000 -128.59436 -128.59436 -4.6431182e-06 -4.4742621e-06 -2.3673128e-06 -7.0877796e-06 -128.59436 0 1421100 -128.59436 -128.59436 -2.29349e-06 -3.5803327e-06 -9.2158454e-07 -2.3785527e-06 -128.59436 0 1421121 -128.59436 -128.59436 2.3318615e-07 1.2031243e-06 -3.7364659e-07 -1.2991925e-07 -128.59436 0 Loop time of 0.930416 on 1 procs for 692 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.593591345 -128.594359691 -128.594359691 Force two-norm initial, final = 0.403476 3.56167e-09 Force max component initial, final = 0.391206 3.37464e-09 Final line search alpha, max atom move = 1 3.37464e-09 Iterations, force evaluations = 692 1384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72808 | 0.72808 | 0.72808 | 0.0 | 78.25 Neigh | 0.080191 | 0.080191 | 0.080191 | 0.0 | 8.62 Comm | 0.035701 | 0.035701 | 0.035701 | 0.0 | 3.84 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.01 Modify | 0.00062943 | 0.00062943 | 0.00062943 | 0.0 | 0.07 Other | | 0.08568 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48295 ave 48295 max 48295 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48295 Ave neighs/atom = 416.336 Neighbor list builds = 96 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1421121 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1421121 -128.58154 -128.58154 25.292007 -7.3539149 6.3231318 76.906803 -128.58154 0 1421200 -128.58178 -128.58178 2.0089302 4.5662829 -2.1423637 3.6028712 -128.58178 0 1421300 -128.58178 -128.58178 -0.24758801 -0.36867207 -0.1211601 -0.25293186 -128.58178 0 1421400 -128.58178 -128.58178 0.0088847248 -0.0033132352 0.078237467 -0.048270057 -128.58178 0 1421500 -128.58178 -128.58178 0.0018820389 -0.0010232513 0.0071273687 -0.00045800061 -128.58178 0 1421600 -128.58178 -128.58178 -0.0002260353 0.0021283452 0.0016983221 -0.0045047733 -128.58178 0 1421700 -128.58178 -128.58178 0.00092621032 0.00058092673 0.0011715703 0.0010261339 -128.58178 0 1421729 -128.58178 -128.58178 0.00023754762 0.0003230496 0.0002454394 0.00014415384 -128.58178 0 Loop time of 0.872472 on 1 procs for 608 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.581543956 -128.581782583 -128.581782583 Force two-norm initial, final = 0.221702 1.26377e-06 Force max component initial, final = 0.215711 9.0619e-07 Final line search alpha, max atom move = 1 9.0619e-07 Iterations, force evaluations = 608 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70206 | 0.70206 | 0.70206 | 0.0 | 80.47 Neigh | 0.049997 | 0.049997 | 0.049997 | 0.0 | 5.73 Comm | 0.032411 | 0.032411 | 0.032411 | 0.0 | 3.71 Output | 0.00013351 | 0.00013351 | 0.00013351 | 0.0 | 0.02 Modify | 0.00066113 | 0.00066113 | 0.00066113 | 0.0 | 0.08 Other | | 0.08721 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48343 ave 48343 max 48343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48343 Ave neighs/atom = 416.75 Neighbor list builds = 54 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1421729 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1421729 -128.57917 -128.57917 5.8150569 -0.98970636 2.1487858 16.286091 -128.57917 0 1421800 -128.57918 -128.57918 -0.68576783 -1.1636714 -0.49858658 -0.39504551 -128.57918 0 1421900 -128.57918 -128.57918 -0.012040883 0.045667931 -0.0076153652 -0.074175215 -128.57918 0 1422000 -128.57918 -128.57918 0.031772912 0.083751007 -0.011642615 0.023210344 -128.57918 0 1422100 -128.57918 -128.57918 0.039541705 0.051497073 0.023256723 0.043871318 -128.57918 0 1422200 -128.57918 -128.57918 -0.00053897143 -0.00065382281 -0.00064806838 -0.0003150231 -128.57918 0 1422225 -128.57918 -128.57918 0.0014374817 0.0024376923 0.001711618 0.00016313488 -128.57918 0 Loop time of 0.615679 on 1 procs for 496 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.579171051 -128.579181746 -128.579181746 Force two-norm initial, final = 0.0470394 8.58893e-06 Force max component initial, final = 0.045684 6.8381e-06 Final line search alpha, max atom move = 1 6.8381e-06 Iterations, force evaluations = 496 992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51686 | 0.51686 | 0.51686 | 0.0 | 83.95 Neigh | 0.016941 | 0.016941 | 0.016941 | 0.0 | 2.75 Comm | 0.022114 | 0.022114 | 0.022114 | 0.0 | 3.59 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.02 Modify | 0.00046325 | 0.00046325 | 0.00046325 | 0.0 | 0.08 Other | | 0.0592 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48343 ave 48343 max 48343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48343 Ave neighs/atom = 416.75 Neighbor list builds = 18 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1422225 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1422225 -128.58652 -128.58652 -14.312627 5.4053627 -3.8686011 -44.474643 -128.58652 0 1422300 -128.5866 -128.5866 -0.036531409 0.74198254 -1.8082747 0.95669797 -128.5866 0 1422400 -128.5866 -128.5866 0.20064749 0.072972534 0.30890711 0.22006284 -128.5866 0 1422500 -128.5866 -128.5866 -0.068338138 -0.082652659 -0.04306471 -0.079297046 -128.5866 0 1422600 -128.5866 -128.5866 0.0015006086 0.035139524 -0.015800407 -0.014837292 -128.5866 0 1422700 -128.5866 -128.5866 0.00030670725 0.00031903156 0.00024791279 0.00035317741 -128.5866 0 1422800 -128.5866 -128.5866 -1.1987547e-05 -4.2251722e-05 -3.1305663e-05 3.7594744e-05 -128.5866 0 1422900 -128.5866 -128.5866 4.5639306e-08 5.2795713e-08 6.8351674e-08 1.5770531e-08 -128.5866 0 1423000 -128.5866 -128.5866 4.4061098e-09 1.5242964e-08 -4.6242479e-09 2.5996134e-09 -128.5866 0 1423044 -128.5866 -128.5866 -4.801638e-09 -4.266369e-09 -2.0805893e-09 -8.0579558e-09 -128.5866 0 Loop time of 1.096 on 1 procs for 819 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.58652101 -128.586600769 -128.586600769 Force two-norm initial, final = 0.128487 2.80839e-11 Force max component initial, final = 0.124758 2.26038e-11 Final line search alpha, max atom move = 1 2.26038e-11 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90066 | 0.90066 | 0.90066 | 0.0 | 82.18 Neigh | 0.04704 | 0.04704 | 0.04704 | 0.0 | 4.29 Comm | 0.040243 | 0.040243 | 0.040243 | 0.0 | 3.67 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.02 Modify | 0.00081825 | 0.00081825 | 0.00081825 | 0.0 | 0.07 Other | | 0.1071 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48343 ave 48343 max 48343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48343 Ave neighs/atom = 416.75 Neighbor list builds = 54 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1423044 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1423044 -128.60359 -128.60359 -32.054251 12.611643 -8.1144665 -100.65993 -128.60359 0 1423100 -128.604 -128.604 0.0086558892 -0.64777152 -0.59185522 1.2655944 -128.604 0 1423200 -128.60402 -128.60402 0.077684639 -0.011217134 0.16411753 0.080153518 -128.60402 0 1423300 -128.60402 -128.60402 0.11157187 0.085729604 -0.035424202 0.28441021 -128.60402 0 1423400 -128.60402 -128.60402 -0.029379297 -0.33428184 -0.089994341 0.33613829 -128.60402 0 1423500 -128.60402 -128.60402 0.0057278269 -0.0043620001 0.024380928 -0.0028354468 -128.60402 0 1423600 -128.60402 -128.60402 -3.643486e-05 0.00024091376 0.00012251572 -0.00047273406 -128.60402 0 1423700 -128.60402 -128.60402 -0.00077566267 -0.00057730373 -0.00088892602 -0.00086075827 -128.60402 0 1423800 -128.60402 -128.60402 -3.8901672e-08 7.0317042e-07 -5.9365894e-07 -2.262165e-07 -128.60402 0 1423809 -128.60402 -128.60402 4.8291425e-09 7.5918525e-08 -3.3047438e-08 -2.8383659e-08 -128.60402 0 Loop time of 1.00085 on 1 procs for 765 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -128.603586905 -128.604019567 -128.604019567 Force two-norm initial, final = 0.291068 2.51073e-09 Force max component initial, final = 0.282351 5.7332e-10 Final line search alpha, max atom move = 0.5 2.8666e-10 Iterations, force evaluations = 765 1530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80344 | 0.80344 | 0.80344 | 0.0 | 80.28 Neigh | 0.066086 | 0.066086 | 0.066086 | 0.0 | 6.60 Comm | 0.037333 | 0.037333 | 0.037333 | 0.0 | 3.73 Output | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 0.02 Modify | 0.0006907 | 0.0006907 | 0.0006907 | 0.0 | 0.07 Other | | 0.09315 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48351 ave 48351 max 48351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48351 Ave neighs/atom = 416.819 Neighbor list builds = 76 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1423809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1423809 -128.63048 -128.63048 -51.544409 17.192129 -13.967334 -157.85802 -128.63048 0 1423900 -128.63154 -128.63154 -2.415121 -3.3246564 -1.3072269 -2.6134798 -128.63154 0 1424000 -128.63155 -128.63155 -0.035839917 -0.11617647 -0.053220743 0.061877459 -128.63155 0 1424100 -128.63155 -128.63155 -0.10159479 -0.29828838 -0.11855008 0.1120541 -128.63155 0 1424200 -128.63155 -128.63155 0.014547936 -0.044428942 0.0013417211 0.086731027 -128.63155 0 1424300 -128.63155 -128.63155 0.00061534307 0.0024311499 -0.0048953448 0.0043102241 -128.63155 0 1424400 -128.63155 -128.63155 0.00073382735 0.0021841101 -0.0014864749 0.0015038468 -128.63155 0 1424500 -128.63155 -128.63155 5.3674945e-06 -3.1329203e-06 -1.5370742e-05 3.4606146e-05 -128.63155 0 1424599 -128.63155 -128.63155 1.2367024e-09 1.0066077e-09 -1.5142847e-09 4.2177841e-09 -128.63155 0 Loop time of 1.00826 on 1 procs for 790 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.63047858 -128.631550433 -128.631550433 Force two-norm initial, final = 0.455771 6.02967e-11 Force max component initial, final = 0.442739 1.18295e-11 Final line search alpha, max atom move = 1 1.18295e-11 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82158 | 0.82158 | 0.82158 | 0.0 | 81.49 Neigh | 0.05419 | 0.05419 | 0.05419 | 0.0 | 5.37 Comm | 0.037068 | 0.037068 | 0.037068 | 0.0 | 3.68 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.01 Modify | 0.00077701 | 0.00077701 | 0.00077701 | 0.0 | 0.08 Other | | 0.09449 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48391 ave 48391 max 48391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48391 Ave neighs/atom = 417.164 Neighbor list builds = 64 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1424599 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1424599 -128.66728 -128.66728 -68.934918 22.07913 -17.610293 -211.27359 -128.66728 0 1424600 -128.66737 -128.66737 29.148388 52.479466 37.365961 -2.4002615 -128.66737 0 1424700 -128.66923 -128.66923 0.80436801 2.3334177 -2.074472 2.1541584 -128.66923 0 1424800 -128.66925 -128.66925 0.19872967 0.12249229 0.75903468 -0.28533796 -128.66925 0 1424900 -128.66925 -128.66925 0.008812847 0.030968879 0.057272922 -0.06180326 -128.66925 0 1425000 -128.66925 -128.66925 -0.031647743 0.066649786 -0.1195144 -0.042078619 -128.66925 0 1425100 -128.66925 -128.66925 -0.0011473437 -0.0082817442 0.0047659784 7.373472e-05 -128.66925 0 1425200 -128.66925 -128.66925 -0.016189467 -0.014278098 -0.012089938 -0.022200366 -128.66925 0 1425300 -128.66925 -128.66925 -0.0011742177 -0.0030006777 0.0068318385 -0.007353814 -128.66925 0 1425400 -128.66925 -128.66925 -1.3375296e-05 -1.4087596e-05 -1.2417258e-05 -1.3621034e-05 -128.66925 0 1425453 -128.66925 -128.66925 9.5803476e-07 1.5148091e-06 3.9867148e-07 9.6062366e-07 -128.66925 0 Loop time of 1.18985 on 1 procs for 854 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.66728009 -128.669248934 -128.669248934 Force two-norm initial, final = 0.609504 5.23783e-09 Force max component initial, final = 0.592437 4.24647e-09 Final line search alpha, max atom move = 1 4.24647e-09 Iterations, force evaluations = 854 1708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93093 | 0.93093 | 0.93093 | 0.0 | 78.24 Neigh | 0.10653 | 0.10653 | 0.10653 | 0.0 | 8.95 Comm | 0.044201 | 0.044201 | 0.044201 | 0.0 | 3.71 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.02 Modify | 0.00081325 | 0.00081325 | 0.00081325 | 0.0 | 0.07 Other | | 0.1072 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48451 ave 48451 max 48451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48451 Ave neighs/atom = 417.681 Neighbor list builds = 120 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1425453 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1425453 -128.71405 -128.71405 -84.744541 26.95394 -21.769672 -259.41789 -128.71405 0 1425500 -128.71688 -128.71688 -41.169335 -23.749575 -56.037874 -43.720556 -128.71688 0 1425600 -128.71709 -128.71709 -2.1457692 2.2961745 -7.8368801 -0.89660204 -128.71709 0 1425700 -128.7171 -128.7171 -0.32144261 -0.59787081 -0.1242653 -0.24219172 -128.7171 0 1425800 -128.7171 -128.7171 0.076410882 0.044306906 0.10284194 0.082083799 -128.7171 0 1425900 -128.71711 -128.71711 -0.01244005 -0.011010219 0.016571981 -0.04288191 -128.71711 0 1426000 -128.71711 -128.71711 0.0010584656 0.0036716562 0.0004170409 -0.00091330031 -128.71711 0 1426100 -128.71711 -128.71711 6.7935064e-05 0.00010658073 -9.0167146e-05 0.00018739161 -128.71711 0 1426200 -128.71711 -128.71711 1.3859951e-06 1.1649246e-06 1.3930288e-06 1.6000318e-06 -128.71711 0 1426300 -128.71711 -128.71711 -1.1394336e-08 -5.1731724e-09 -2.084801e-08 -8.1618262e-09 -128.71711 0 1426330 -128.71711 -128.71711 1.5665773e-10 5.2779006e-10 7.3309859e-10 -7.9091546e-10 -128.71711 0 Loop time of 1.23439 on 1 procs for 877 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.714051335 -128.717105026 -128.717105026 Force two-norm initial, final = 0.748566 5.31064e-12 Force max component initial, final = 0.72725 2.21727e-12 Final line search alpha, max atom move = 1 2.21727e-12 Iterations, force evaluations = 877 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91847 | 0.91847 | 0.91847 | 0.0 | 74.41 Neigh | 0.16062 | 0.16062 | 0.16062 | 0.0 | 13.01 Comm | 0.047971 | 0.047971 | 0.047971 | 0.0 | 3.89 Output | 0.00017929 | 0.00017929 | 0.00017929 | 0.0 | 0.01 Modify | 0.0008142 | 0.0008142 | 0.0008142 | 0.0 | 0.07 Other | | 0.1063 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48469 ave 48469 max 48469 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48469 Ave neighs/atom = 417.836 Neighbor list builds = 184 Dangerous builds = 129 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1426330 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1426330 -128.77028 -128.77028 -98.893254 31.044943 -25.438611 -302.28609 -128.77028 0 1426400 -128.77443 -128.77443 -3.5289485 -7.3247489 -0.79206931 -2.4700272 -128.77443 0 1426500 -128.77454 -128.77454 -0.1337531 0.41788019 0.19893171 -1.0180712 -128.77454 0 1426600 -128.77454 -128.77454 -0.18061326 0.22886843 -0.13456657 -0.63614165 -128.77454 0 1426700 -128.77454 -128.77454 0.58959224 0.81793654 0.78957336 0.16126682 -128.77454 0 1426800 -128.77454 -128.77454 -0.059425871 -0.011265262 -0.092778861 -0.074233489 -128.77454 0 1426900 -128.77454 -128.77454 0.02876089 0.06177016 0.0084461537 0.016066358 -128.77454 0 1427000 -128.77454 -128.77454 -0.010803655 0.032472507 -0.019919538 -0.044963935 -128.77454 0 1427100 -128.77454 -128.77454 0.017389835 0.022371392 0.005086055 0.024712059 -128.77454 0 1427200 -128.77454 -128.77454 0.025604026 0.014592872 0.023436968 0.03878224 -128.77454 0 1427300 -128.77454 -128.77454 -0.00036044146 0.0012630468 0.00082613056 -0.0031705018 -128.77454 0 1427400 -128.77454 -128.77454 -0.026996408 -0.036621837 -0.021812487 -0.0225549 -128.77454 0 1427500 -128.77454 -128.77454 9.598531e-06 -8.7051082e-05 -3.9415532e-05 0.00015526221 -128.77454 0 1427595 -128.77454 -128.77454 5.6981196e-07 -1.5734033e-05 1.9348919e-05 -1.9054493e-06 -128.77454 0 Loop time of 1.70566 on 1 procs for 1265 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.770282452 -128.774544169 -128.774544169 Force two-norm initial, final = 0.872305 7.0248e-08 Force max component initial, final = 0.847157 5.42077e-08 Final line search alpha, max atom move = 1 5.42077e-08 Iterations, force evaluations = 1265 2530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3641 | 1.3641 | 1.3641 | 0.0 | 79.97 Neigh | 0.11813 | 0.11813 | 0.11813 | 0.0 | 6.93 Comm | 0.063163 | 0.063163 | 0.063163 | 0.0 | 3.70 Output | 0.00024557 | 0.00024557 | 0.00024557 | 0.0 | 0.01 Modify | 0.001193 | 0.001193 | 0.001193 | 0.0 | 0.07 Other | | 0.1589 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48461 ave 48461 max 48461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48461 Ave neighs/atom = 417.767 Neighbor list builds = 121 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1427595 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1427595 -128.83479 -128.83479 -110.18903 33.23238 -28.233022 -335.56644 -128.83479 0 1427600 -128.83831 -128.83831 30.402633 101.70337 112.39422 -122.8897 -128.83831 0 1427700 -128.84015 -128.84015 -1.3709769 -13.598275 7.9659524 1.5193918 -128.84015 0 1427800 -128.84019 -128.84019 -0.30984403 -0.56013754 -0.13899634 -0.23039821 -128.84019 0 1427900 -128.84019 -128.84019 -0.20165018 -0.031236958 -0.38731529 -0.18639829 -128.84019 0 1428000 -128.84019 -128.84019 -0.24131217 -1.1413466 0.014911231 0.40249881 -128.84019 0 1428100 -128.84019 -128.84019 0.032473527 0.052750606 0.0030813346 0.041588639 -128.84019 0 1428200 -128.84019 -128.84019 -0.0026486581 -0.0073347677 -0.0017689994 0.0011577926 -128.84019 0 1428300 -128.84019 -128.84019 -4.0998454e-05 -3.4676647e-05 -6.855939e-05 -1.9759324e-05 -128.84019 0 1428400 -128.84019 -128.84019 7.8577909e-07 -2.4489316e-06 1.3293262e-05 -8.4869935e-06 -128.84019 0 1428500 -128.84019 -128.84019 5.77358e-08 1.761592e-07 3.0148678e-07 -3.0443857e-07 -128.84019 0 1428542 -128.84019 -128.84019 -1.8264633e-08 -2.5518015e-08 -1.650262e-08 -1.2773264e-08 -128.84019 0 Loop time of 1.30722 on 1 procs for 947 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.834790697 -128.840193688 -128.840193688 Force two-norm initial, final = 0.968134 9.43617e-11 Force max component initial, final = 0.940078 7.14519e-11 Final line search alpha, max atom move = 1 7.14519e-11 Iterations, force evaluations = 947 1894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99104 | 0.99104 | 0.99104 | 0.0 | 75.81 Neigh | 0.1504 | 0.1504 | 0.1504 | 0.0 | 11.51 Comm | 0.050199 | 0.050199 | 0.050199 | 0.0 | 3.84 Output | 0.00021744 | 0.00021744 | 0.00021744 | 0.0 | 0.02 Modify | 0.00089955 | 0.00089955 | 0.00089955 | 0.0 | 0.07 Other | | 0.1145 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48461 ave 48461 max 48461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48461 Ave neighs/atom = 417.767 Neighbor list builds = 161 Dangerous builds = 114 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1428542 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1428542 -128.90509 -128.90509 -116.97986 33.583475 -29.979166 -354.54388 -128.90509 0 1428600 -128.91093 -128.91093 -2.1476408 7.6078251 -5.223243 -8.8275045 -128.91093 0 1428700 -128.91121 -128.91121 -0.71956195 2.4912796 -2.5956272 -2.0543382 -128.91121 0 1428800 -128.91122 -128.91122 0.53910837 0.75471933 0.37611631 0.48648948 -128.91122 0 1428900 -128.91122 -128.91122 0.03481812 0.092741057 0.050181666 -0.038468361 -128.91122 0 1429000 -128.91122 -128.91122 0.0023304363 0.00047562797 0.017409239 -0.010893558 -128.91122 0 1429100 -128.91122 -128.91122 0.019083964 0.041513881 -0.077289533 0.093027546 -128.91122 0 1429200 -128.91122 -128.91122 -0.041339527 -0.025807143 -0.098398442 0.00018700436 -128.91122 0 1429300 -128.91122 -128.91122 0.062422274 0.033219776 0.15147946 0.0025675884 -128.91122 0 1429400 -128.91122 -128.91122 0.00079320854 0.0041663721 0.0054557715 -0.007242518 -128.91122 0 1429411 -128.91122 -128.91122 0.0033486934 0.0022038099 0.0099220491 -0.0020797789 -128.91122 0 Loop time of 1.27368 on 1 procs for 869 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.905091314 -128.91121646 -128.91121646 Force two-norm initial, final = 1.02253 3.12219e-05 Force max component initial, final = 0.992833 2.77748e-05 Final line search alpha, max atom move = 1 2.77748e-05 Iterations, force evaluations = 869 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95398 | 0.95398 | 0.95398 | 0.0 | 74.90 Neigh | 0.15365 | 0.15365 | 0.15365 | 0.0 | 12.06 Comm | 0.050869 | 0.050869 | 0.050869 | 0.0 | 3.99 Output | 0.00020218 | 0.00020218 | 0.00020218 | 0.0 | 0.02 Modify | 0.00087023 | 0.00087023 | 0.00087023 | 0.0 | 0.07 Other | | 0.1141 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48461 ave 48461 max 48461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48461 Ave neighs/atom = 417.767 Neighbor list builds = 170 Dangerous builds = 123 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1429411 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1429411 -128.97625 -128.97625 -118.38156 29.791256 -34.845124 -350.09082 -128.97625 0 1429500 -128.98209 -128.98209 -0.58438564 -2.5828481 2.7151034 -1.8854121 -128.98209 0 1429600 -128.98226 -128.98226 -0.39823365 -0.17271379 -1.2040692 0.18208201 -128.98226 0 1429700 -128.98227 -128.98227 0.34185691 -0.039460458 -0.24627154 1.3113027 -128.98227 0 1429800 -128.98227 -128.98227 0.3177936 0.46477292 0.18415404 0.30445384 -128.98227 0 1429900 -128.98227 -128.98227 0.00023104467 -0.030024831 0.022848076 0.0078698886 -128.98227 0 1430000 -128.98227 -128.98227 0.0032413271 -0.00095522908 0.0033761486 0.0073030617 -128.98227 0 1430057 -128.98227 -128.98227 0.00018776538 0.0003131975 6.010961e-05 0.00018998903 -128.98227 0 Loop time of 0.917333 on 1 procs for 646 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.976251048 -128.982272674 -128.982272674 Force two-norm initial, final = 1.01007 1.25038e-06 Force max component initial, final = 0.979949 8.76199e-07 Final line search alpha, max atom move = 1 8.76199e-07 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66429 | 0.66429 | 0.66429 | 0.0 | 72.41 Neigh | 0.13988 | 0.13988 | 0.13988 | 0.0 | 15.25 Comm | 0.03635 | 0.03635 | 0.03635 | 0.0 | 3.96 Output | 0.00010562 | 0.00010562 | 0.00010562 | 0.0 | 0.01 Modify | 0.00058794 | 0.00058794 | 0.00058794 | 0.0 | 0.06 Other | | 0.07613 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48509 ave 48509 max 48509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48509 Ave neighs/atom = 418.181 Neighbor list builds = 165 Dangerous builds = 112 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1430057 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1430057 -129.04014 -129.04014 -103.55083 25.433332 -30.455684 -305.63013 -129.04014 0 1430100 -129.04446 -129.04446 9.6358688 40.820168 -1.915303 -9.9972588 -129.04446 0 1430200 -129.04475 -129.04475 -3.0552071 -2.2268191 -5.1795634 -1.7592386 -129.04475 0 1430300 -129.04476 -129.04476 -0.30371432 0.19430774 -0.050726533 -1.0547242 -129.04476 0 1430400 -129.04476 -129.04476 0.315542 -0.0133099 0.73275228 0.2271836 -129.04476 0 1430500 -129.04476 -129.04476 -0.20592757 -0.299266 -0.22847335 -0.090043362 -129.04476 0 1430600 -129.04476 -129.04476 -0.00060067978 0.028623394 -0.13933235 0.10890691 -129.04476 0 1430700 -129.04476 -129.04476 0.10578752 0.15025383 0.1086487 0.058460024 -129.04476 0 1430800 -129.04476 -129.04476 0.0088894448 0.018125967 -0.018033873 0.02657624 -129.04476 0 1430900 -129.04476 -129.04476 -0.01333083 -0.033810445 -0.052751955 0.046569911 -129.04476 0 1431000 -129.04476 -129.04476 -0.013982947 0.014884337 -0.020347363 -0.036485816 -129.04476 0 1431100 -129.04476 -129.04476 0.0024703571 0.0048644749 0.0012744177 0.0012721786 -129.04476 0 1431200 -129.04476 -129.04476 5.464288e-07 2.1227119e-06 2.21593e-06 -2.6993555e-06 -129.04476 0 1431300 -129.04476 -129.04476 9.9855159e-08 9.0803334e-08 7.4967611e-08 1.3379453e-07 -129.04476 0 1431313 -129.04476 -129.04476 5.9886786e-09 3.2325425e-08 1.8370179e-08 -3.2729568e-08 -129.04476 0 Loop time of 1.66737 on 1 procs for 1256 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.04013707 -129.044763199 -129.044763199 Force two-norm initial, final = 0.881792 1.42273e-10 Force max component initial, final = 0.855147 9.15832e-11 Final line search alpha, max atom move = 1 9.15832e-11 Iterations, force evaluations = 1256 2512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3248 | 1.3248 | 1.3248 | 0.0 | 79.45 Neigh | 0.12615 | 0.12615 | 0.12615 | 0.0 | 7.57 Comm | 0.062455 | 0.062455 | 0.062455 | 0.0 | 3.75 Output | 0.00024986 | 0.00024986 | 0.00024986 | 0.0 | 0.01 Modify | 0.0011735 | 0.0011735 | 0.0011735 | 0.0 | 0.07 Other | | 0.1526 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48581 ave 48581 max 48581 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48581 Ave neighs/atom = 418.802 Neighbor list builds = 152 Dangerous builds = 106 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1431313 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1431313 -129.08554 -129.08554 -71.193247 18.962375 -22.00571 -210.53641 -129.08554 0 1431400 -129.08764 -129.08764 -5.1329725 -8.8086338 6.7600229 -13.350306 -129.08764 0 1431500 -129.08772 -129.08772 -0.51999932 -0.04929896 -0.53370547 -0.97699354 -129.08772 0 1431600 -129.08772 -129.08772 -0.024290786 -0.37956771 0.25980518 0.046890176 -129.08772 0 1431700 -129.08772 -129.08772 0.22405573 0.20750391 0.3128255 0.15183778 -129.08772 0 1431800 -129.08772 -129.08772 0.14615091 0.10353965 0.2094928 0.12542028 -129.08772 0 1431900 -129.08772 -129.08772 0.1033811 0.090177538 0.13645106 0.083514695 -129.08772 0 1432000 -129.08772 -129.08772 0.042780727 0.037674312 0.046888023 0.043779846 -129.08772 0 1432100 -129.08772 -129.08772 0.00028205481 -0.0005412139 0.0025442957 -0.0011569173 -129.08772 0 1432200 -129.08772 -129.08772 -5.4095047e-06 0.00040294252 -0.00082860946 0.00040943843 -129.08772 0 1432300 -129.08772 -129.08772 -8.4661814e-08 -8.0253726e-07 1.4615496e-06 -9.1299775e-07 -129.08772 0 1432400 -129.08772 -129.08772 -3.2509266e-07 -4.6044715e-07 -2.0176559e-07 -3.1306525e-07 -129.08772 0 1432422 -129.08772 -129.08772 6.6694152e-08 8.1191619e-08 3.5901946e-08 8.2988892e-08 -129.08772 0 Loop time of 1.4385 on 1 procs for 1109 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.085535377 -129.087719459 -129.087719459 Force two-norm initial, final = 0.608253 3.82144e-10 Force max component initial, final = 0.588871 2.32134e-10 Final line search alpha, max atom move = 1 2.32134e-10 Iterations, force evaluations = 1109 2218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1515 | 1.1515 | 1.1515 | 0.0 | 80.05 Neigh | 0.10156 | 0.10156 | 0.10156 | 0.0 | 7.06 Comm | 0.053396 | 0.053396 | 0.053396 | 0.0 | 3.71 Output | 0.00021887 | 0.00021887 | 0.00021887 | 0.0 | 0.02 Modify | 0.00098658 | 0.00098658 | 0.00098658 | 0.0 | 0.07 Other | | 0.1309 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48595 ave 48595 max 48595 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48595 Ave neighs/atom = 418.922 Neighbor list builds = 118 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1432422 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1432422 -129.1007 -129.1007 -22.789656 8.1825046 -9.4293292 -67.122144 -129.1007 0 1432500 -129.10091 -129.10091 -3.7820109 -3.4583426 -6.7101947 -1.1774953 -129.10091 0 1432600 -129.10092 -129.10092 -0.053001726 -0.18562626 0.01805937 0.0085617109 -129.10092 0 1432700 -129.10092 -129.10092 -0.017333942 -0.032307857 -0.022957289 0.0032633194 -129.10092 0 1432800 -129.10092 -129.10092 -0.0019167973 -0.0096968113 -0.00059828889 0.0045447083 -129.10092 0 1432900 -129.10092 -129.10092 0.0043402324 0.0051983179 0.0037117991 0.0041105801 -129.10092 0 1433000 -129.10092 -129.10092 7.4378897e-05 -5.513726e-05 0.0002813428 -3.0688522e-06 -129.10092 0 1433100 -129.10092 -129.10092 4.5358953e-05 -7.2949399e-05 0.00034248169 -0.00013345543 -129.10092 0 1433111 -129.10092 -129.10092 -2.9546718e-05 -1.8762297e-05 -3.0814251e-05 -3.9063606e-05 -129.10092 0 Loop time of 0.88516 on 1 procs for 689 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.10070128 -129.100916061 -129.100916061 Force two-norm initial, final = 0.19533 2.2362e-07 Force max component initial, final = 0.187698 1.09239e-07 Final line search alpha, max atom move = 1 1.09239e-07 Iterations, force evaluations = 689 1378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70944 | 0.70944 | 0.70944 | 0.0 | 80.15 Neigh | 0.062077 | 0.062077 | 0.062077 | 0.0 | 7.01 Comm | 0.032696 | 0.032696 | 0.032696 | 0.0 | 3.69 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.02 Modify | 0.00060153 | 0.00060153 | 0.00060153 | 0.0 | 0.07 Other | | 0.0802 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48585 ave 48585 max 48585 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48585 Ave neighs/atom = 418.836 Neighbor list builds = 74 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1433111 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1433111 -129.08009 -129.08009 37.113749 -1.964949 7.0149326 106.29126 -129.08009 0 1433200 -129.08059 -129.08059 -0.43170875 0.34903487 -2.70177 1.0576089 -129.08059 0 1433300 -129.0806 -129.0806 0.024278649 0.038819269 -0.52443858 0.55845526 -129.0806 0 1433400 -129.0806 -129.0806 -0.27226257 -0.28654834 -0.42395466 -0.10628471 -129.0806 0 1433500 -129.0806 -129.0806 -0.0050321342 0.0030035648 -0.0013593528 -0.016740615 -129.0806 0 1433600 -129.0806 -129.0806 -0.00012480261 -0.00012655498 -0.00012748413 -0.00012036871 -129.0806 0 1433673 -129.0806 -129.0806 4.3641767e-06 4.1051222e-06 4.6145987e-06 4.3728091e-06 -129.0806 0 Loop time of 0.747804 on 1 procs for 562 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.080094158 -129.080599706 -129.080599706 Force two-norm initial, final = 0.304918 5.13005e-08 Force max component initial, final = 0.297209 1.29044e-08 Final line search alpha, max atom move = 1 1.29044e-08 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58579 | 0.58579 | 0.58579 | 0.0 | 78.33 Neigh | 0.065312 | 0.065312 | 0.065312 | 0.0 | 8.73 Comm | 0.02911 | 0.02911 | 0.02911 | 0.0 | 3.89 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.01 Modify | 0.00053596 | 0.00053596 | 0.00053596 | 0.0 | 0.07 Other | | 0.06696 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48553 ave 48553 max 48553 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48553 Ave neighs/atom = 418.56 Neighbor list builds = 78 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1433673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1433673 -129.02884 -129.02884 88.791731 -18.591126 21.271792 263.69453 -129.02884 0 1433700 -129.0315 -129.0315 -4.8769207 -23.333218 18.141906 -9.4394497 -129.0315 0 1433800 -129.03183 -129.03183 -2.4728683 -7.1505788 -4.7817577 4.5137315 -129.03183 0 1433900 -129.03184 -129.03184 0.14818203 -0.088988531 0.050394217 0.48314039 -129.03184 0 1434000 -129.03184 -129.03184 0.014767727 0.1058471 0.074287916 -0.13583184 -129.03184 0 1434100 -129.03184 -129.03184 0.00046587532 -0.010817207 -0.0018316795 0.014046513 -129.03184 0 1434200 -129.03184 -129.03184 0.00025570791 0.00013309713 0.00041829093 0.00021573567 -129.03184 0 1434234 -129.03184 -129.03184 0.00041530123 0.00012321025 0.00066579292 0.00045690053 -129.03184 0 Loop time of 0.780113 on 1 procs for 561 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.028841819 -129.031838679 -129.031838679 Force two-norm initial, final = 0.759234 3.16196e-06 Force max component initial, final = 0.737417 1.86226e-06 Final line search alpha, max atom move = 1 1.86226e-06 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5961 | 0.5961 | 0.5961 | 0.0 | 76.41 Neigh | 0.084467 | 0.084467 | 0.084467 | 0.0 | 10.83 Comm | 0.029386 | 0.029386 | 0.029386 | 0.0 | 3.77 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.01 Modify | 0.00057459 | 0.00057459 | 0.00057459 | 0.0 | 0.07 Other | | 0.06947 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48507 ave 48507 max 48507 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48507 Ave neighs/atom = 418.164 Neighbor list builds = 101 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1434234 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1434234 -128.9596 -128.9596 127.4691 -27.606189 30.588737 379.42474 -128.9596 0 1434300 -128.96527 -128.96527 -8.7227207 -16.798688 -20.244856 10.875382 -128.96527 0 1434400 -128.9654 -128.9654 0.044314106 -1.4619198 0.87528876 0.71957337 -128.9654 0 1434500 -128.9654 -128.9654 -0.077024577 -0.079225287 -0.069603192 -0.08224525 -128.9654 0 1434600 -128.9654 -128.9654 -0.032925405 0.067971581 -0.17430548 0.0075576806 -128.9654 0 1434700 -128.9654 -128.9654 0.0035712512 0.0062594062 0.01299554 -0.0085411921 -128.9654 0 1434706 -128.9654 -128.9654 0.0071997619 0.0070057874 0.0081400396 0.0064534587 -128.9654 0 Loop time of 0.656738 on 1 procs for 472 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.959598921 -128.965399912 -128.965399912 Force two-norm initial, final = 1.09184 4.50748e-05 Force max component initial, final = 1.06133 2.27763e-05 Final line search alpha, max atom move = 1 2.27763e-05 Iterations, force evaluations = 472 944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48549 | 0.48549 | 0.48549 | 0.0 | 73.93 Neigh | 0.089796 | 0.089796 | 0.089796 | 0.0 | 13.67 Comm | 0.025485 | 0.025485 | 0.025485 | 0.0 | 3.88 Output | 9.2745e-05 | 9.2745e-05 | 9.2745e-05 | 0.0 | 0.01 Modify | 0.00042534 | 0.00042534 | 0.00042534 | 0.0 | 0.06 Other | | 0.05545 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48475 ave 48475 max 48475 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48475 Ave neighs/atom = 417.888 Neighbor list builds = 107 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1434706 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1434706 -128.88481 -128.88481 144.71597 -32.318072 36.476283 429.9897 -128.88481 0 1434800 -128.89197 -128.89197 -2.2099649 -2.0512099 -3.3931073 -1.1855775 -128.89197 0 1434900 -128.89207 -128.89207 0.11491406 -0.4592994 0.3538383 0.45020327 -128.89207 0 1435000 -128.89207 -128.89207 0.43248939 -0.54377838 0.85071898 0.99052757 -128.89207 0 1435100 -128.89207 -128.89207 0.020752159 -0.007544782 -0.052647067 0.12244833 -128.89207 0 1435200 -128.89207 -128.89207 -0.022225541 -0.035621861 -0.034227732 0.0031729692 -128.89207 0 1435300 -128.89207 -128.89207 0.00042058174 -0.0039564655 0.030213437 -0.024995226 -128.89207 0 1435400 -128.89207 -128.89207 -0.0069263257 -0.0074178538 -0.0010345233 -0.0123266 -128.89207 0 1435500 -128.89207 -128.89207 7.3020796e-05 0.00017585028 0.0001335417 -9.0329589e-05 -128.89207 0 1435600 -128.89207 -128.89207 3.210972e-06 2.4526054e-06 -1.0639106e-06 8.2442213e-06 -128.89207 0 1435700 -128.89207 -128.89207 -1.2780778e-08 -2.5505384e-08 -6.4323235e-09 -6.4046256e-09 -128.89207 0 1435754 -128.89207 -128.89207 -1.7781248e-09 3.4083679e-10 -1.7615332e-09 -3.913678e-09 -128.89207 0 Loop time of 1.39268 on 1 procs for 1048 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.884811836 -128.892069017 -128.892069017 Force two-norm initial, final = 1.23804 1.25681e-11 Force max component initial, final = 1.20322 1.09507e-11 Final line search alpha, max atom move = 1 1.09507e-11 Iterations, force evaluations = 1048 2096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0939 | 1.0939 | 1.0939 | 0.0 | 78.55 Neigh | 0.11879 | 0.11879 | 0.11879 | 0.0 | 8.53 Comm | 0.052367 | 0.052367 | 0.052367 | 0.0 | 3.76 Output | 0.00021219 | 0.00021219 | 0.00021219 | 0.0 | 0.02 Modify | 0.00098395 | 0.00098395 | 0.00098395 | 0.0 | 0.07 Other | | 0.1264 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48417 ave 48417 max 48417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48417 Ave neighs/atom = 417.388 Neighbor list builds = 138 Dangerous builds = 86 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1435754 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1435754 -128.8126 -128.8126 142.79536 -38.459307 35.919255 430.92612 -128.8126 0 1435800 -128.81948 -128.81948 -20.047029 -8.8866776 3.7004569 -54.954866 -128.81948 0 1435900 -128.81978 -128.81978 -2.6022836 -0.71486446 -4.9389545 -2.1530318 -128.81978 0 1436000 -128.81979 -128.81979 0.54298167 1.077752 0.5471822 0.004010852 -128.81979 0 1436100 -128.81979 -128.81979 -0.078685519 0.11046216 -0.62505879 0.27854008 -128.81979 0 1436200 -128.81979 -128.81979 -0.0015226502 -0.013244475 0.13011821 -0.12144168 -128.81979 0 1436300 -128.81979 -128.81979 -0.0020609115 -0.019768296 0.016489796 -0.0029042338 -128.81979 0 1436400 -128.81979 -128.81979 -0.0019049087 0.010509376 0.005729902 -0.021954005 -128.81979 0 1436481 -128.81979 -128.81979 1.3695248e-05 -0.00060638421 0.00049985196 0.000147618 -128.81979 0 Loop time of 0.97978 on 1 procs for 727 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.812595122 -128.819787536 -128.819787536 Force two-norm initial, final = 1.24204 5.29222e-06 Force max component initial, final = 1.20635 1.69847e-06 Final line search alpha, max atom move = 1 1.69847e-06 Iterations, force evaluations = 727 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74514 | 0.74514 | 0.74514 | 0.0 | 76.05 Neigh | 0.11103 | 0.11103 | 0.11103 | 0.0 | 11.33 Comm | 0.037533 | 0.037533 | 0.037533 | 0.0 | 3.83 Output | 0.00013566 | 0.00013566 | 0.00013566 | 0.0 | 0.01 Modify | 0.00070405 | 0.00070405 | 0.00070405 | 0.0 | 0.07 Other | | 0.08523 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48385 ave 48385 max 48385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48385 Ave neighs/atom = 417.112 Neighbor list builds = 132 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1436481 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1436481 -128.74739 -128.74739 133.55362 -36.64471 31.992651 405.31291 -128.74739 0 1436500 -128.75271 -128.75271 -5.7030829 -3.3618769 1.5443003 -15.291672 -128.75271 0 1436600 -128.75356 -128.75356 -6.8034991 1.9710842 -11.666088 -10.715494 -128.75356 0 1436700 -128.75361 -128.75361 -0.39738361 1.3807647 -1.3513671 -1.2215485 -128.75361 0 1436800 -128.75361 -128.75361 0.18924732 -0.27448053 0.75680426 0.085418227 -128.75361 0 1436900 -128.75361 -128.75361 0.063571213 0.039098269 0.092158268 0.059457101 -128.75361 0 1437000 -128.75361 -128.75361 -0.0040608089 0.034845192 -0.023823748 -0.023203871 -128.75361 0 1437100 -128.75361 -128.75361 0.00048615615 0.0018196469 0.0039784236 -0.0043396021 -128.75361 0 1437151 -128.75361 -128.75361 -0.0091430587 -0.0090740881 -0.004645188 -0.0137099 -128.75361 0 Loop time of 0.983865 on 1 procs for 670 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.747388507 -128.753611601 -128.753611601 Force two-norm initial, final = 1.1674 5.01908e-05 Force max component initial, final = 1.13514 3.83954e-05 Final line search alpha, max atom move = 1 3.83954e-05 Iterations, force evaluations = 670 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71895 | 0.71895 | 0.71895 | 0.0 | 73.07 Neigh | 0.13944 | 0.13944 | 0.13944 | 0.0 | 14.17 Comm | 0.038844 | 0.038844 | 0.038844 | 0.0 | 3.95 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.02 Modify | 0.00065255 | 0.00065255 | 0.00065255 | 0.0 | 0.07 Other | | 0.08583 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48369 ave 48369 max 48369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48369 Ave neighs/atom = 416.974 Neighbor list builds = 148 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1437151 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1437151 -128.69127 -128.69127 115.82422 -33.763428 27.926161 353.30994 -128.69127 0 1437200 -128.69586 -128.69586 -3.0828986 -1.153246 -4.5078922 -3.5875577 -128.69586 0 1437300 -128.69606 -128.69606 -0.51910631 -1.1085143 0.16977636 -0.61858103 -128.69606 0 1437400 -128.69606 -128.69606 0.21025884 0.36856121 -0.083445828 0.34566115 -128.69606 0 1437500 -128.69606 -128.69606 0.04086066 -0.1622664 0.2812123 0.0036360694 -128.69606 0 1437600 -128.69606 -128.69606 0.023604328 0.030725788 0.01194503 0.028142165 -128.69606 0 1437700 -128.69606 -128.69606 0.0098221692 0.0033637581 0.015909852 0.010192897 -128.69606 0 1437800 -128.69606 -128.69606 0.0030628525 0.0026672463 0.0045693019 0.0019520093 -128.69606 0 1437900 -128.69606 -128.69606 0.00088575738 0.00057529964 0.0013290311 0.00075294145 -128.69606 0 1438000 -128.69606 -128.69606 -1.2429423e-07 2.1035025e-08 -4.195687e-07 2.565098e-08 -128.69606 0 1438100 -128.69606 -128.69606 1.3694732e-08 2.617557e-08 -2.1995528e-08 3.6904155e-08 -128.69606 0 1438189 -128.69606 -128.69606 -4.7701139e-09 -4.7056368e-09 4.7281245e-09 -1.4332829e-08 -128.69606 0 Loop time of 1.38174 on 1 procs for 1038 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.691273819 -128.696063051 -128.696063051 Force two-norm initial, final = 1.01837 4.56753e-11 Force max component initial, final = 0.989914 4.01574e-11 Final line search alpha, max atom move = 1 4.01574e-11 Iterations, force evaluations = 1038 2076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1175 | 1.1175 | 1.1175 | 0.0 | 80.87 Neigh | 0.079429 | 0.079429 | 0.079429 | 0.0 | 5.75 Comm | 0.051227 | 0.051227 | 0.051227 | 0.0 | 3.71 Output | 0.0001924 | 0.0001924 | 0.0001924 | 0.0 | 0.01 Modify | 0.00099421 | 0.00099421 | 0.00099421 | 0.0 | 0.07 Other | | 0.1324 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48319 ave 48319 max 48319 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48319 Ave neighs/atom = 416.543 Neighbor list builds = 96 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1438189 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1438189 -128.64491 -128.64491 95.473762 -30.98865 22.696703 294.71323 -128.64491 0 1438200 -128.64758 -128.64758 0.25757054 20.20916 -79.165053 59.728605 -128.64758 0 1438300 -128.64824 -128.64824 6.9581117 13.278843 3.1269866 4.4685052 -128.64824 0 1438400 -128.64827 -128.64827 -0.27622898 -0.23358044 -0.013762551 -0.58134395 -128.64827 0 1438500 -128.64827 -128.64827 0.013437176 -0.099569306 0.12667387 0.013206967 -128.64827 0 1438600 -128.64827 -128.64827 -0.004851189 -0.0064779924 -0.004527557 -0.0035480175 -128.64827 0 1438700 -128.64827 -128.64827 -0.0051744514 -0.0027431203 -0.0066354734 -0.0061447603 -128.64827 0 1438800 -128.64827 -128.64827 0.0065426862 0.0099736753 0.0047742812 0.0048801021 -128.64827 0 1438900 -128.64827 -128.64827 0.00029927476 0.00027958861 0.00017001032 0.00044822536 -128.64827 0 1439000 -128.64827 -128.64827 7.4149414e-06 -1.1544765e-05 9.7718504e-05 -6.3928915e-05 -128.64827 0 1439100 -128.64827 -128.64827 -3.6794854e-07 -9.1611973e-08 -5.9718571e-07 -4.1504794e-07 -128.64827 0 1439139 -128.64827 -128.64827 3.9233078e-08 5.7472784e-08 1.4887142e-08 4.5339307e-08 -128.64827 0 Loop time of 1.22059 on 1 procs for 950 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.644911533 -128.648271098 -128.648271098 Force two-norm initial, final = 0.850136 2.19723e-10 Force max component initial, final = 0.826047 1.61149e-10 Final line search alpha, max atom move = 1 1.61149e-10 Iterations, force evaluations = 950 1900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98002 | 0.98002 | 0.98002 | 0.0 | 80.29 Neigh | 0.081507 | 0.081507 | 0.081507 | 0.0 | 6.68 Comm | 0.046086 | 0.046086 | 0.046086 | 0.0 | 3.78 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.02 Modify | 0.00087595 | 0.00087595 | 0.00087595 | 0.0 | 0.07 Other | | 0.1119 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7447 ave 7447 max 7447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48343 ave 48343 max 48343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48343 Ave neighs/atom = 416.75 Neighbor list builds = 96 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1439139 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1439139 -128.60855 -128.60855 74.891865 -25.077213 17.315648 232.43716 -128.60855 0 1439200 -128.61055 -128.61055 5.1377417 9.0042075 1.3101346 5.0988829 -128.61055 0 1439300 -128.61065 -128.61065 0.22441647 0.25236946 0.18612882 0.23475111 -128.61065 0 1439400 -128.61065 -128.61065 -0.043893834 0.088440115 -0.24352064 0.023399023 -128.61065 0 1439500 -128.61065 -128.61065 -0.14484733 -0.13989335 -0.1440138 -0.15063483 -128.61065 0 1439600 -128.61065 -128.61065 -0.00085868444 -0.0096233761 0.023239029 -0.016191707 -128.61065 0 1439700 -128.61065 -128.61065 0.014957424 0.030374579 0.020606785 -0.0061090935 -128.61065 0 1439800 -128.61065 -128.61065 0.0019622259 0.016313155 -0.006294358 -0.0041321192 -128.61065 0 1439900 -128.61065 -128.61065 3.457696e-06 -0.00025814616 -0.00041143368 0.00067995293 -128.61065 0 1440000 -128.61065 -128.61065 2.5727925e-07 1.5147888e-06 3.5178576e-07 -1.0947368e-06 -128.61065 0 1440097 -128.61065 -128.61065 -1.7838831e-09 -1.4964768e-10 -1.7043313e-09 -3.4976703e-09 -128.61065 0 Loop time of 1.22991 on 1 procs for 958 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.608545396 -128.610654635 -128.610654635 Force two-norm initial, final = 0.670559 1.22486e-11 Force max component initial, final = 0.651706 9.80669e-12 Final line search alpha, max atom move = 1 9.80669e-12 Iterations, force evaluations = 958 1916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97555 | 0.97555 | 0.97555 | 0.0 | 79.32 Neigh | 0.096128 | 0.096128 | 0.096128 | 0.0 | 7.82 Comm | 0.046106 | 0.046106 | 0.046106 | 0.0 | 3.75 Output | 0.00016165 | 0.00016165 | 0.00016165 | 0.0 | 0.01 Modify | 0.00086403 | 0.00086403 | 0.00086403 | 0.0 | 0.07 Other | | 0.1111 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48327 ave 48327 max 48327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48327 Ave neighs/atom = 416.612 Neighbor list builds = 116 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1440097 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1440097 -128.58204 -128.58204 53.616754 -20.430088 12.419128 168.86122 -128.58204 0 1440100 -128.58213 -128.58213 37.246548 20.990364 14.753319 75.995961 -128.58213 0 1440200 -128.58316 -128.58316 0.43527633 1.3029695 -1.6875138 1.6903733 -128.58316 0 1440300 -128.58317 -128.58317 -0.050556205 -0.34874088 -0.13478092 0.33185318 -128.58317 0 1440400 -128.58317 -128.58317 -0.027283403 -0.065324247 -0.080969379 0.064443417 -128.58317 0 1440500 -128.58317 -128.58317 -0.088634158 -0.23563923 0.047974487 -0.078237736 -128.58317 0 1440600 -128.58317 -128.58317 -0.00040159413 0.0071030403 -0.0032048504 -0.0051029723 -128.58317 0 1440700 -128.58317 -128.58317 6.9719416e-06 -3.6871403e-05 0.00010752426 -4.9737033e-05 -128.58317 0 1440800 -128.58317 -128.58317 1.1145122e-06 1.3277778e-06 1.1416295e-06 8.7412918e-07 -128.58317 0 1440857 -128.58317 -128.58317 -2.0398938e-09 2.5283282e-08 -5.8253586e-09 -2.5577604e-08 -128.58317 0 Loop time of 0.956364 on 1 procs for 760 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.582040988 -128.583171342 -128.583171342 Force two-norm initial, final = 0.487848 1.0919e-10 Force max component initial, final = 0.473575 7.17326e-11 Final line search alpha, max atom move = 1 7.17326e-11 Iterations, force evaluations = 760 1520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77821 | 0.77821 | 0.77821 | 0.0 | 81.37 Neigh | 0.052969 | 0.052969 | 0.052969 | 0.0 | 5.54 Comm | 0.035655 | 0.035655 | 0.035655 | 0.0 | 3.73 Output | 0.00015569 | 0.00015569 | 0.00015569 | 0.0 | 0.02 Modify | 0.0007782 | 0.0007782 | 0.0007782 | 0.0 | 0.08 Other | | 0.08859 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48303 ave 48303 max 48303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48303 Ave neighs/atom = 416.405 Neighbor list builds = 64 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1440857 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1440857 -128.56531 -128.56531 34.93355 -12.261865 8.6770167 108.3855 -128.56531 0 1440900 -128.56575 -128.56575 -0.31003267 1.2234849 -1.3987783 -0.7548046 -128.56575 0 1441000 -128.56577 -128.56577 -0.3797156 -0.34909598 2.0154141 -2.805465 -128.56577 0 1441100 -128.56577 -128.56577 -0.11950038 -0.2197363 -0.082198894 -0.056565931 -128.56577 0 1441200 -128.56577 -128.56577 -0.044696382 0.033219022 -0.075026264 -0.092281904 -128.56577 0 1441300 -128.56577 -128.56577 -0.00034193767 -0.0027911566 0.0011616194 0.00060372422 -128.56577 0 1441400 -128.56577 -128.56577 -0.00011004003 -0.00091500261 0.0004148036 0.00017007891 -128.56577 0 1441402 -128.56577 -128.56577 -0.0011427378 -0.00025013677 0.00095792741 -0.0041360041 -128.56577 0 Loop time of 0.713486 on 1 procs for 545 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.565311546 -128.565774052 -128.565774052 Force two-norm initial, final = 0.312828 1.23707e-05 Force max component initial, final = 0.304027 1.16017e-05 Final line search alpha, max atom move = 1 1.16017e-05 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56535 | 0.56535 | 0.56535 | 0.0 | 79.24 Neigh | 0.055226 | 0.055226 | 0.055226 | 0.0 | 7.74 Comm | 0.027018 | 0.027018 | 0.027018 | 0.0 | 3.79 Output | 0.00011134 | 0.00011134 | 0.00011134 | 0.0 | 0.02 Modify | 0.00051785 | 0.00051785 | 0.00051785 | 0.0 | 0.07 Other | | 0.06527 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48311 ave 48311 max 48311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48311 Ave neighs/atom = 416.474 Neighbor list builds = 64 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1441402 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1441402 -128.55822 -128.55822 15.296199 -3.5985791 3.4675681 46.019607 -128.55822 0 1441500 -128.55831 -128.55831 0.24999145 2.0026534 -2.0708251 0.81814611 -128.55831 0 1441600 -128.55831 -128.55831 0.030553435 0.042067111 0.03228666 0.017306535 -128.55831 0 1441700 -128.55831 -128.55831 -0.013704906 -0.072717684 0.057384679 -0.025781712 -128.55831 0 1441800 -128.55831 -128.55831 -1.3779149e-05 3.2065825e-05 -5.0830381e-05 -2.2572892e-05 -128.55831 0 1441900 -128.55831 -128.55831 6.2254674e-09 -8.2544126e-07 6.9171556e-07 1.524021e-07 -128.55831 0 1441979 -128.55831 -128.55831 -3.2659976e-09 -5.5978548e-09 -1.7972943e-09 -2.4028436e-09 -128.55831 0 Loop time of 0.717144 on 1 procs for 577 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.558224848 -128.558310482 -128.558310482 Force two-norm initial, final = 0.132392 2.364e-11 Force max component initial, final = 0.129104 1.57052e-11 Final line search alpha, max atom move = 1 1.57052e-11 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59692 | 0.59692 | 0.59692 | 0.0 | 83.24 Neigh | 0.024581 | 0.024581 | 0.024581 | 0.0 | 3.43 Comm | 0.025976 | 0.025976 | 0.025976 | 0.0 | 3.62 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.01 Modify | 0.00055909 | 0.00055909 | 0.00055909 | 0.0 | 0.08 Other | | 0.06902 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48343 ave 48343 max 48343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48343 Ave neighs/atom = 416.75 Neighbor list builds = 30 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1441979 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1441979 -128.56074 -128.56074 -4.938103 1.1448667 -0.57893757 -15.380238 -128.56074 0 1442000 -128.56075 -128.56075 0.59296765 2.7188235 0.54079238 -1.4807129 -128.56075 0 1442100 -128.56075 -128.56075 -0.047810938 0.1298165 -0.17002241 -0.1032269 -128.56075 0 1442200 -128.56075 -128.56075 0.28836829 0.37737614 0.07644565 0.4112831 -128.56075 0 1442300 -128.56075 -128.56075 -0.0077954948 -0.011379785 -0.023825358 0.011818659 -128.56075 0 1442400 -128.56075 -128.56075 -0.00013387863 0.0023452465 -4.772643e-05 -0.0026991559 -128.56075 0 1442500 -128.56075 -128.56075 -1.9537589e-05 -4.4776189e-05 1.4566808e-05 -2.8403386e-05 -128.56075 0 1442600 -128.56075 -128.56075 -1.1720152e-08 -2.6434398e-08 -2.0784895e-08 1.2058836e-08 -128.56075 0 1442691 -128.56075 -128.56075 4.5932018e-10 1.2753335e-09 -2.7731298e-09 2.8757569e-09 -128.56075 0 Loop time of 0.857 on 1 procs for 712 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.560738611 -128.560747352 -128.560747352 Force two-norm initial, final = 0.044031 2.55187e-11 Force max component initial, final = 0.0431502 8.06812e-12 Final line search alpha, max atom move = 1 8.06812e-12 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73313 | 0.73313 | 0.73313 | 0.0 | 85.55 Neigh | 0.0082035 | 0.0082035 | 0.0082035 | 0.0 | 0.96 Comm | 0.030572 | 0.030572 | 0.030572 | 0.0 | 3.57 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.02 Modify | 0.00061893 | 0.00061893 | 0.00061893 | 0.0 | 0.07 Other | | 0.08432 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48327 ave 48327 max 48327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48327 Ave neighs/atom = 416.612 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1442691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1442691 -128.57287 -128.57287 -22.445813 9.8433611 -5.2811879 -71.899614 -128.57287 0 1442700 -128.57302 -128.57302 0.079850763 7.400885 13.930108 -21.091441 -128.57302 0 1442800 -128.57309 -128.57309 0.4541595 0.78371932 0.76209058 -0.18333141 -128.57309 0 1442900 -128.57309 -128.57309 -0.30063184 -0.22330216 -0.01400069 -0.66459266 -128.57309 0 1443000 -128.57309 -128.57309 -0.056370668 0.093511993 -0.47197298 0.20934898 -128.57309 0 1443100 -128.57309 -128.57309 0.00016136051 -0.00053250981 0.00019266051 0.00082393084 -128.57309 0 1443200 -128.57309 -128.57309 -0.016948802 0.0046854477 0.0073072572 -0.062839111 -128.57309 0 1443300 -128.57309 -128.57309 -0.00087039033 -0.0031261028 -0.0005101501 0.0010250819 -128.57309 0 1443370 -128.57309 -128.57309 -0.00092366027 -0.00083324997 -0.00032471494 -0.0016130159 -128.57309 0 Loop time of 1.00613 on 1 procs for 679 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.572872306 -128.573091649 -128.573091649 Force two-norm initial, final = 0.208133 1.2211e-05 Force max component initial, final = 0.201715 4.52534e-06 Final line search alpha, max atom move = 1 4.52534e-06 Iterations, force evaluations = 679 1358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81049 | 0.81049 | 0.81049 | 0.0 | 80.56 Neigh | 0.057202 | 0.057202 | 0.057202 | 0.0 | 5.69 Comm | 0.037008 | 0.037008 | 0.037008 | 0.0 | 3.68 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.01 Modify | 0.00077653 | 0.00077653 | 0.00077653 | 0.0 | 0.08 Other | | 0.1005 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48351 ave 48351 max 48351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48351 Ave neighs/atom = 416.819 Neighbor list builds = 69 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1443370 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1443370 -128.59467 -128.59467 -40.955848 15.308746 -9.4418358 -128.73445 -128.59467 0 1443400 -128.59531 -128.59531 -0.97995441 -2.7425591 -1.1035749 0.90627078 -128.59531 0 1443500 -128.59538 -128.59538 0.31628545 -0.20427377 0.8502154 0.30291473 -128.59538 0 1443600 -128.59538 -128.59538 0.2836953 0.010374 0.8594402 -0.018728311 -128.59538 0 1443700 -128.59538 -128.59538 -0.094451465 -0.59466704 0.21564971 0.095662929 -128.59538 0 1443800 -128.59538 -128.59538 -0.15636234 -0.14909641 -0.0094846551 -0.31050594 -128.59538 0 1443900 -128.59538 -128.59538 0.020679746 0.015793534 0.037321355 0.0089243483 -128.59538 0 1443922 -128.59538 -128.59538 -0.0042039488 -0.0064622543 -0.0051810626 -0.00096852953 -128.59538 0 Loop time of 1.16117 on 1 procs for 552 steps with 116 atoms 88.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.594669819 -128.595382819 -128.595382819 Force two-norm initial, final = 0.371787 3.07633e-05 Force max component initial, final = 0.361135 1.81252e-05 Final line search alpha, max atom move = 1 1.81252e-05 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89792 | 0.89792 | 0.89792 | 0.0 | 77.33 Neigh | 0.10645 | 0.10645 | 0.10645 | 0.0 | 9.17 Comm | 0.039662 | 0.039662 | 0.039662 | 0.0 | 3.42 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.01 Modify | 0.00072074 | 0.00072074 | 0.00072074 | 0.0 | 0.06 Other | | 0.1163 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48335 ave 48335 max 48335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48335 Ave neighs/atom = 416.681 Neighbor list builds = 94 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1443922 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1443922 -128.62628 -128.62628 -60.118248 19.379566 -14.842247 -184.89206 -128.62628 0 1444000 -128.62775 -128.62775 0.66858999 0.59551084 0.63506597 0.77519314 -128.62775 0 1444100 -128.62776 -128.62776 0.064814872 1.7664973 -1.4479234 -0.12412927 -128.62776 0 1444200 -128.62777 -128.62777 -0.11160704 -0.080294916 -0.30888851 0.054362296 -128.62777 0 1444300 -128.62777 -128.62777 -0.049431587 -0.039249034 -0.067242675 -0.041803051 -128.62777 0 1444400 -128.62777 -128.62777 0.00049331313 -0.031105455 0.035617846 -0.0030324522 -128.62777 0 1444500 -128.62777 -128.62777 -2.8810432e-05 -0.00024271313 -0.00069510875 0.00085139059 -128.62777 0 1444600 -128.62777 -128.62777 -5.7371123e-05 -6.6214008e-05 -7.4326117e-05 -3.1573244e-05 -128.62777 0 1444605 -128.62777 -128.62777 1.4161e-06 2.7976014e-06 1.8744593e-06 -4.2376065e-07 -128.62777 0 Loop time of 1.5242 on 1 procs for 683 steps with 116 atoms 80.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.626280362 -128.627765577 -128.627765577 Force two-norm initial, final = 0.533289 3.03082e-08 Force max component initial, final = 0.518592 7.84482e-09 Final line search alpha, max atom move = 1 7.84482e-09 Iterations, force evaluations = 683 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.111 | 1.111 | 1.111 | 0.0 | 72.89 Neigh | 0.14954 | 0.14954 | 0.14954 | 0.0 | 9.81 Comm | 0.056957 | 0.056957 | 0.056957 | 0.0 | 3.74 Output | 0.00022483 | 0.00022483 | 0.00022483 | 0.0 | 0.01 Modify | 0.00087619 | 0.00087619 | 0.00087619 | 0.0 | 0.06 Other | | 0.2056 | | | 13.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7447 ave 7447 max 7447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48407 ave 48407 max 48407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48407 Ave neighs/atom = 417.302 Neighbor list builds = 94 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1444605 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1444605 -128.66784 -128.66784 -76.805807 24.169569 -17.593078 -236.99391 -128.66784 0 1444700 -128.67028 -128.67028 16.202039 8.68973 9.2083648 30.708021 -128.67028 0 1444800 -128.67034 -128.67034 -0.49859497 -0.46335107 -1.0558533 0.023419505 -128.67034 0 1444900 -128.67034 -128.67034 0.34466371 0.63865999 0.81338376 -0.41805263 -128.67034 0 1445000 -128.67034 -128.67034 0.020387967 -0.053625349 -0.35415724 0.46894649 -128.67034 0 1445100 -128.67034 -128.67034 -0.001678423 -0.0020352035 -0.0021622512 -0.0008378144 -128.67034 0 1445200 -128.67034 -128.67034 -0.00011594921 0.00047828796 -4.0369021e-05 -0.00078576656 -128.67034 0 1445205 -128.67034 -128.67034 0.0011898331 -0.00017545145 0.0013877823 0.0023571685 -128.67034 0 Loop time of 1.1829 on 1 procs for 600 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.667841112 -128.670340657 -128.670340657 Force two-norm initial, final = 0.683099 7.73336e-06 Force max component initial, final = 0.664577 6.61002e-06 Final line search alpha, max atom move = 1 6.61002e-06 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83953 | 0.83953 | 0.83953 | 0.0 | 70.97 Neigh | 0.1831 | 0.1831 | 0.1831 | 0.0 | 15.48 Comm | 0.045625 | 0.045625 | 0.045625 | 0.0 | 3.86 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.01 Modify | 0.00075722 | 0.00075722 | 0.00075722 | 0.0 | 0.06 Other | | 0.1137 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48432 ave 48432 max 48432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48432 Ave neighs/atom = 417.517 Neighbor list builds = 151 Dangerous builds = 104 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1445205 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1445205 -128.7193 -128.7193 -92.869527 26.978262 -22.055033 -283.53181 -128.7193 0 1445300 -128.72292 -128.72292 -0.49791238 -0.91842055 -1.296968 0.7216514 -128.72292 0 1445400 -128.72297 -128.72297 -0.093077458 -0.023405889 -0.55389874 0.29807225 -128.72297 0 1445500 -128.72297 -128.72297 0.057837618 -0.058941979 0.43832349 -0.20586866 -128.72297 0 1445600 -128.72298 -128.72298 0.0011215582 0.013178954 -0.025440064 0.015625785 -128.72298 0 1445700 -128.72298 -128.72298 -0.0072914876 0.0059133521 -0.017275412 -0.010512403 -128.72298 0 1445800 -128.72298 -128.72298 0.0049130433 0.0097391727 0.010720578 -0.0057206208 -128.72298 0 1445900 -128.72298 -128.72298 -0.0024293516 -0.0066928703 0.0026354425 -0.003230627 -128.72298 0 1446000 -128.72298 -128.72298 -2.422271e-06 -2.6112219e-06 -2.0032567e-06 -2.6523344e-06 -128.72298 0 1446088 -128.72298 -128.72298 -1.7949603e-09 1.7125866e-09 1.3552898e-09 -8.4527573e-09 -128.72298 0 Loop time of 1.92755 on 1 procs for 883 steps with 116 atoms 83.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.719295474 -128.722975315 -128.722975315 Force two-norm initial, final = 0.817101 2.49413e-11 Force max component initial, final = 0.794846 2.36966e-11 Final line search alpha, max atom move = 1 2.36966e-11 Iterations, force evaluations = 883 1766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4372 | 1.4372 | 1.4372 | 0.0 | 74.56 Neigh | 0.1888 | 0.1888 | 0.1888 | 0.0 | 9.79 Comm | 0.078782 | 0.078782 | 0.078782 | 0.0 | 4.09 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.01 Modify | 0.001143 | 0.001143 | 0.001143 | 0.0 | 0.06 Other | | 0.2214 | | | 11.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48478 ave 48478 max 48478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48478 Ave neighs/atom = 417.914 Neighbor list builds = 146 Dangerous builds = 102 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1446088 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1446088 -128.77997 -128.77997 -105.87467 30.655542 -24.653483 -323.62608 -128.77997 0 1446100 -128.784 -128.784 -96.353999 -150.19638 -51.238397 -87.627222 -128.784 0 1446200 -128.78487 -128.78487 3.2250318 -3.8129216 6.157139 7.3308782 -128.78487 0 1446300 -128.7849 -128.7849 -0.72360382 0.43109574 -0.25446645 -2.3474407 -128.7849 0 1446400 -128.7849 -128.7849 -0.37927677 -0.37673953 -0.44426464 -0.31682613 -128.7849 0 1446500 -128.7849 -128.7849 -0.036530087 0.086467975 -0.002273374 -0.19378486 -128.7849 0 1446600 -128.7849 -128.7849 0.062174621 0.16055854 0.097930367 -0.071965044 -128.7849 0 1446700 -128.7849 -128.7849 -0.019737627 -0.038309898 -0.035175184 0.014272201 -128.7849 0 1446800 -128.7849 -128.7849 3.1081606e-05 0.00093417368 0.0024775823 -0.0033185112 -128.7849 0 1446900 -128.7849 -128.7849 -1.0770746e-06 -1.0729373e-06 -1.1903003e-06 -9.6798606e-07 -128.7849 0 1446975 -128.7849 -128.7849 1.3208479e-08 -5.1687258e-09 5.2246556e-08 -7.4523938e-09 -128.7849 0 Loop time of 1.86641 on 1 procs for 887 steps with 116 atoms 71.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.779970101 -128.784896772 -128.784896772 Force two-norm initial, final = 0.932631 1.49552e-10 Force max component initial, final = 0.906928 1.46364e-10 Final line search alpha, max atom move = 1 1.46364e-10 Iterations, force evaluations = 887 1774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4071 | 1.4071 | 1.4071 | 0.0 | 75.39 Neigh | 0.22318 | 0.22318 | 0.22318 | 0.0 | 11.96 Comm | 0.066263 | 0.066263 | 0.066263 | 0.0 | 3.55 Output | 0.00023913 | 0.00023913 | 0.00023913 | 0.0 | 0.01 Modify | 0.00091386 | 0.00091386 | 0.00091386 | 0.0 | 0.05 Other | | 0.1687 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48446 ave 48446 max 48446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48446 Ave neighs/atom = 417.638 Neighbor list builds = 128 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1446975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1446975 -128.84836 -128.84836 -117.37745 30.811949 -26.639847 -356.30444 -128.84836 0 1447000 -128.85362 -128.85362 12.518454 29.123969 -13.775881 22.207275 -128.85362 0 1447100 -128.85436 -128.85436 -2.6658693 -1.9233406 -6.7166055 0.64233818 -128.85436 0 1447200 -128.85438 -128.85438 0.26495593 -0.26932636 0.64807144 0.41612272 -128.85438 0 1447300 -128.85439 -128.85439 -0.029597158 -0.22431539 0.7126794 -0.57715548 -128.85439 0 1447400 -128.85439 -128.85439 -0.074433164 -0.084765501 -0.083012481 -0.05552151 -128.85439 0 1447500 -128.85439 -128.85439 0.076658283 0.015141964 0.11822479 0.096608089 -128.85439 0 1447600 -128.85439 -128.85439 -0.38334974 -0.23514715 -0.53693388 -0.3779682 -128.85439 0 1447700 -128.85439 -128.85439 -0.18165051 -0.22665787 -0.096038485 -0.22225516 -128.85439 0 1447800 -128.85439 -128.85439 0.001976032 0.0068780735 -0.0049870254 0.004037048 -128.85439 0 1447900 -128.85439 -128.85439 -0.00035963613 -0.0002475171 -0.0005618186 -0.00026957269 -128.85439 0 1447994 -128.85439 -128.85439 -0.00022490866 -0.00033041469 9.5273289e-05 -0.00043958458 -128.85439 0 Loop time of 1.6878 on 1 procs for 1019 steps with 116 atoms 90.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.848359279 -128.854386013 -128.854386013 Force two-norm initial, final = 1.0257 1.56573e-06 Force max component initial, final = 0.99811 1.23145e-06 Final line search alpha, max atom move = 1 1.23145e-06 Iterations, force evaluations = 1019 2038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2995 | 1.2995 | 1.2995 | 0.0 | 76.99 Neigh | 0.15634 | 0.15634 | 0.15634 | 0.0 | 9.26 Comm | 0.083518 | 0.083518 | 0.083518 | 0.0 | 4.95 Output | 0.00021291 | 0.00021291 | 0.00021291 | 0.0 | 0.01 Modify | 0.0011153 | 0.0011153 | 0.0011153 | 0.0 | 0.07 Other | | 0.1471 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48454 ave 48454 max 48454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48454 Ave neighs/atom = 417.707 Neighbor list builds = 158 Dangerous builds = 118 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1447994 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1447994 -128.92137 -128.92137 -121.6068 29.26707 -28.623528 -365.46393 -128.92137 0 1448000 -128.92573 -128.92573 -34.321738 -36.64289 -35.002629 -31.319694 -128.92573 0 1448100 -128.92789 -128.92789 1.4216686 2.8500358 0.87582043 0.53914968 -128.92789 0 1448200 -128.9279 -128.9279 -0.40281338 -1.2053289 -0.9978218 0.99471054 -128.9279 0 1448300 -128.9279 -128.9279 -0.0088594271 0.0020426845 0.1475608 -0.17618177 -128.9279 0 1448400 -128.9279 -128.9279 -0.04626219 -0.053923809 -0.040415244 -0.044447516 -128.9279 0 1448500 -128.9279 -128.9279 2.6005039e-05 5.8404082e-05 -0.00016111942 0.00018073045 -128.9279 0 1448600 -128.9279 -128.9279 8.5783749e-05 7.333956e-05 9.6001804e-05 8.8009883e-05 -128.9279 0 1448700 -128.9279 -128.9279 5.0073459e-07 6.3855093e-07 4.3266302e-07 4.3098982e-07 -128.9279 0 1448799 -128.9279 -128.9279 5.9504944e-09 5.2206595e-09 3.753225e-09 8.8775988e-09 -128.9279 0 Loop time of 2.30703 on 1 procs for 805 steps with 116 atoms 56.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.92136699 -128.927902934 -128.927902934 Force two-norm initial, final = 1.05218 3.5616e-11 Force max component initial, final = 1.02332 2.48593e-11 Final line search alpha, max atom move = 1 2.48593e-11 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.854 | 1.854 | 1.854 | 0.0 | 80.36 Neigh | 0.12353 | 0.12353 | 0.12353 | 0.0 | 5.35 Comm | 0.090967 | 0.090967 | 0.090967 | 0.0 | 3.94 Output | 0.00021005 | 0.00021005 | 0.00021005 | 0.0 | 0.01 Modify | 0.00092673 | 0.00092673 | 0.00092673 | 0.0 | 0.04 Other | | 0.2374 | | | 10.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48483 ave 48483 max 48483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48483 Ave neighs/atom = 417.957 Neighbor list builds = 106 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1448799 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1448799 -128.99307 -128.99307 -116.49561 26.169084 -28.586042 -347.06986 -128.99307 0 1448800 -128.99331 -128.99331 49.282427 87.585311 64.428575 -4.1666056 -128.99331 0 1448900 -128.99894 -128.99894 -1.9086787 11.030112 -7.370273 -9.3858752 -128.99894 0 1449000 -128.99906 -128.99906 0.91447303 3.8778168 -5.5197292 4.3853315 -128.99906 0 1449100 -128.99907 -128.99907 -0.15730644 -0.48151745 0.30371102 -0.2941129 -128.99907 0 1449200 -128.99907 -128.99907 0.025932399 0.045000552 -0.00059744411 0.033394088 -128.99907 0 1449300 -128.99907 -128.99907 0.11347836 0.18224612 0.13775824 0.020430735 -128.99907 0 1449400 -128.99907 -128.99907 -0.018974194 -0.058193236 -0.021234331 0.022504984 -128.99907 0 1449500 -128.99907 -128.99907 -0.013107154 -0.0033238661 -0.0055098568 -0.030487739 -128.99907 0 1449573 -128.99907 -128.99907 0.00065525518 0.0031629862 -0.0024486109 0.0012513902 -128.99907 0 Loop time of 1.79452 on 1 procs for 774 steps with 116 atoms 85.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.993069935 -128.999071137 -128.999071137 Force two-norm initial, final = 0.999396 3.01738e-05 Force max component initial, final = 0.971398 8.84789e-06 Final line search alpha, max atom move = 1 8.84789e-06 Iterations, force evaluations = 774 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2441 | 1.2441 | 1.2441 | 0.0 | 69.33 Neigh | 0.28678 | 0.28678 | 0.28678 | 0.0 | 15.98 Comm | 0.063288 | 0.063288 | 0.063288 | 0.0 | 3.53 Output | 0.00019741 | 0.00019741 | 0.00019741 | 0.0 | 0.01 Modify | 0.0010078 | 0.0010078 | 0.0010078 | 0.0 | 0.06 Other | | 0.1992 | | | 11.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48515 ave 48515 max 48515 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48515 Ave neighs/atom = 418.233 Neighbor list builds = 242 Dangerous builds = 164 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1449573 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1449573 -129.05421 -129.05421 -98.877333 18.223346 -23.460749 -291.3946 -129.05421 0 1449600 -129.05794 -129.05794 -1.2328841 -5.6280219 -8.3099851 10.239355 -129.05794 0 1449700 -129.05835 -129.05835 2.627878 6.5345041 1.8759667 -0.5268367 -129.05835 0 1449800 -129.05836 -129.05836 -0.19299026 -0.99877208 0.58716248 -0.16736118 -129.05836 0 1449900 -129.05836 -129.05836 0.43711475 0.81089696 0.12695029 0.37349701 -129.05836 0 1450000 -129.05837 -129.05837 -0.22472221 -0.26513169 -0.50192204 0.092887089 -129.05837 0 1450100 -129.05837 -129.05837 0.011870914 0.049901372 0.010440395 -0.024729025 -129.05837 0 1450200 -129.05837 -129.05837 0.064524524 0.0049115645 0.11276378 0.075898228 -129.05837 0 1450300 -129.05837 -129.05837 0.014611993 0.015070777 0.012789756 0.015975446 -129.05837 0 1450400 -129.05837 -129.05837 1.0384382e-05 5.1873898e-05 -7.0040652e-05 4.9319901e-05 -129.05837 0 1450500 -129.05837 -129.05837 3.1585913e-06 1.6285591e-06 4.1120993e-06 3.7351157e-06 -129.05837 0 1450600 -129.05837 -129.05837 1.9956246e-07 6.0665035e-07 -4.5819989e-07 4.5023693e-07 -129.05837 0 1450700 -129.05837 -129.05837 -1.1103685e-07 -2.7020338e-07 -1.5521114e-08 -4.7386057e-08 -129.05837 0 1450719 -129.05837 -129.05837 6.2654724e-10 -6.0520019e-09 8.1348854e-09 -2.0324181e-10 -129.05837 0 Loop time of 2.12852 on 1 procs for 1146 steps with 116 atoms 93.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.054212172 -129.058365277 -129.058365277 Force two-norm initial, final = 0.83795 3.13227e-11 Force max component initial, final = 0.81524 2.27531e-11 Final line search alpha, max atom move = 1 2.27531e-11 Iterations, force evaluations = 1146 2292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6697 | 1.6697 | 1.6697 | 0.0 | 78.45 Neigh | 0.13985 | 0.13985 | 0.13985 | 0.0 | 6.57 Comm | 0.074431 | 0.074431 | 0.074431 | 0.0 | 3.50 Output | 0.0003221 | 0.0003221 | 0.0003221 | 0.0 | 0.02 Modify | 0.0014279 | 0.0014279 | 0.0014279 | 0.0 | 0.07 Other | | 0.2428 | | | 11.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48595 ave 48595 max 48595 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48595 Ave neighs/atom = 418.922 Neighbor list builds = 128 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1450719 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1450719 -129.09287 -129.09287 -60.95529 8.8230057 -13.405601 -178.28328 -129.09287 0 1450800 -129.09437 -129.09437 1.946035 2.4191888 2.5159238 0.90299223 -129.09437 0 1450900 -129.09442 -129.09442 -0.16587873 -0.37442681 -0.094628273 -0.028581118 -129.09442 0 1451000 -129.09442 -129.09442 -0.17714866 0.054373634 -0.37165689 -0.21416274 -129.09442 0 1451100 -129.09442 -129.09442 -0.0053473976 -0.0083859468 -0.0031841836 -0.0044720625 -129.09442 0 1451200 -129.09442 -129.09442 0.00056871065 0.0010783422 -0.0011596095 0.0017873992 -129.09442 0 1451300 -129.09442 -129.09442 8.6317694e-07 -2.0860047e-05 -1.7155283e-06 2.5165106e-05 -129.09442 0 1451400 -129.09442 -129.09442 6.3621219e-09 -6.9174079e-08 9.6845624e-09 7.8575883e-08 -129.09442 0 1451500 -129.09442 -129.09442 1.0635095e-08 6.6931341e-08 -9.4554871e-08 5.9528816e-08 -129.09442 0 1451545 -129.09442 -129.09442 5.8608675e-09 3.9154721e-09 7.4585631e-09 6.2085672e-09 -129.09442 0 Loop time of 1.80487 on 1 procs for 826 steps with 116 atoms 80.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.092874343 -129.094419989 -129.094419989 Force two-norm initial, final = 0.512356 2.9422e-11 Force max component initial, final = 0.498624 2.08569e-11 Final line search alpha, max atom move = 1 2.08569e-11 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4385 | 1.4385 | 1.4385 | 0.0 | 79.70 Neigh | 0.099756 | 0.099756 | 0.099756 | 0.0 | 5.53 Comm | 0.07255 | 0.07255 | 0.07255 | 0.0 | 4.02 Output | 0.00023723 | 0.00023723 | 0.00023723 | 0.0 | 0.01 Modify | 0.0010743 | 0.0010743 | 0.0010743 | 0.0 | 0.06 Other | | 0.1928 | | | 10.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48572 ave 48572 max 48572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48572 Ave neighs/atom = 418.724 Neighbor list builds = 92 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1451545 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1451545 -129.09855 -129.09855 -6.7173098 -1.0202809 1.7218893 -20.853538 -129.09855 0 1451600 -129.09857 -129.09857 -0.23971293 -0.51242237 -0.90118508 0.69446865 -129.09857 0 1451700 -129.09857 -129.09857 -0.0056079473 -0.52123646 0.086367807 0.41804481 -129.09857 0 1451800 -129.09857 -129.09857 0.19873583 0.12670715 -0.004792325 0.47429265 -129.09857 0 1451900 -129.09857 -129.09857 0.17342943 0.35458296 0.065851657 0.09985369 -129.09857 0 1452000 -129.09857 -129.09857 0.0012824964 0.0015816863 0.00073780216 0.0015280007 -129.09857 0 1452100 -129.09857 -129.09857 1.2860228e-06 -3.7860048e-06 7.0500925e-06 5.9398055e-07 -129.09857 0 1452108 -129.09857 -129.09857 8.8561992e-07 -2.6673556e-06 6.1446617e-06 -8.2044634e-07 -129.09857 0 Loop time of 1.47981 on 1 procs for 563 steps with 116 atoms 64.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.098545605 -129.098566587 -129.098566587 Force two-norm initial, final = 0.0600359 4.37842e-08 Force max component initial, final = 0.0583122 1.71818e-08 Final line search alpha, max atom move = 1 1.71818e-08 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2677 | 1.2677 | 1.2677 | 0.0 | 85.67 Neigh | 0.023936 | 0.023936 | 0.023936 | 0.0 | 1.62 Comm | 0.052921 | 0.052921 | 0.052921 | 0.0 | 3.58 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.01 Modify | 0.00074792 | 0.00074792 | 0.00074792 | 0.0 | 0.05 Other | | 0.1343 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48612 ave 48612 max 48612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48612 Ave neighs/atom = 419.069 Neighbor list builds = 22 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1452108 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1452108 -129.06893 -129.06893 51.607136 -13.942036 17.305675 151.45777 -129.06893 0 1452200 -129.06993 -129.06993 -8.5175491 -19.048813 -2.4555758 -4.0482587 -129.06993 0 1452300 -129.06994 -129.06994 -0.37429492 0.32200685 -0.74340338 -0.70148822 -129.06994 0 1452400 -129.06994 -129.06994 -0.057031609 -0.018517713 -0.06504644 -0.087530674 -129.06994 0 1452500 -129.06994 -129.06994 -0.0039229535 -0.004014231 -0.0088777476 0.0011231182 -129.06994 0 1452600 -129.06994 -129.06994 -0.00011205508 -0.00088176248 -0.00053488505 0.0010804823 -129.06994 0 1452700 -129.06994 -129.06994 -1.0490644e-05 -2.7322777e-05 -5.146206e-05 4.7312904e-05 -129.06994 0 1452800 -129.06994 -129.06994 -1.0710993e-07 -5.1858705e-08 -8.1835225e-08 -1.8763586e-07 -129.06994 0 1452900 -129.06994 -129.06994 -2.6680486e-09 -2.4412882e-09 -2.3284778e-09 -3.2343797e-09 -129.06994 0 1452921 -129.06994 -129.06994 -4.2185305e-10 -3.3252954e-10 -5.706869e-10 -3.6234271e-10 -129.06994 0 Loop time of 1.89379 on 1 procs for 813 steps with 116 atoms 75.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.06892592 -129.06994488 -129.06994488 Force two-norm initial, final = 0.438019 3.62657e-12 Force max component initial, final = 0.423509 1.59594e-12 Final line search alpha, max atom move = 1 1.59594e-12 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4583 | 1.4583 | 1.4583 | 0.0 | 77.01 Neigh | 0.14345 | 0.14345 | 0.14345 | 0.0 | 7.57 Comm | 0.10006 | 0.10006 | 0.10006 | 0.0 | 5.28 Output | 0.00021887 | 0.00021887 | 0.00021887 | 0.0 | 0.01 Modify | 0.00099802 | 0.00099802 | 0.00099802 | 0.0 | 0.05 Other | | 0.1907 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48564 ave 48564 max 48564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48564 Ave neighs/atom = 418.655 Neighbor list builds = 75 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1452921 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1452921 -129.01232 -129.01232 98.727543 -28.460518 29.83419 294.80896 -129.01232 0 1453000 -129.01597 -129.01597 -0.86783843 7.6952573 -2.4995201 -7.7992525 -129.01597 0 1453100 -129.01604 -129.01604 2.7764038 1.6557938 1.5522469 5.1211708 -129.01604 0 1453200 -129.01604 -129.01604 -0.50499941 -1.3855157 -0.096371728 -0.033110821 -129.01604 0 1453300 -129.01604 -129.01604 0.18653317 0.20909581 0.13391459 0.2165891 -129.01604 0 1453400 -129.01604 -129.01604 -0.0069240495 0.011314551 -0.022834482 -0.0092522175 -129.01604 0 1453500 -129.01604 -129.01604 -0.0047548267 -0.019527139 -0.0048344193 0.010097078 -129.01604 0 1453560 -129.01604 -129.01604 -0.002266122 -0.00080023793 -0.0037458943 -0.0022522337 -129.01604 0 Loop time of 2.24627 on 1 procs for 639 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.012324716 -129.016043491 -129.016043491 Force two-norm initial, final = 0.852052 1.5441e-05 Force max component initial, final = 0.824473 1.04782e-05 Final line search alpha, max atom move = 1 1.04782e-05 Iterations, force evaluations = 639 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6064 | 1.6064 | 1.6064 | 0.0 | 71.51 Neigh | 0.36859 | 0.36859 | 0.36859 | 0.0 | 16.41 Comm | 0.088671 | 0.088671 | 0.088671 | 0.0 | 3.95 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.01 Modify | 0.00077605 | 0.00077605 | 0.00077605 | 0.0 | 0.03 Other | | 0.1817 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48468 ave 48468 max 48468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48468 Ave neighs/atom = 417.828 Neighbor list builds = 154 Dangerous builds = 99 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1453560 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1453560 -128.94206 -128.94206 130.41937 -33.703189 37.57035 387.39094 -128.94206 0 1453600 -128.94782 -128.94782 3.4145036 2.5501214 -3.2559105 10.9493 -128.94782 0 1453700 -128.94815 -128.94815 -1.7360683 -1.3466407 -0.38574474 -3.4758193 -128.94815 0 1453800 -128.94815 -128.94815 -0.28127253 -0.34672751 -0.81815282 0.32106274 -128.94815 0 1453900 -128.94815 -128.94815 -0.20354076 -0.37096125 0.029626682 -0.26928772 -128.94815 0 1454000 -128.94815 -128.94815 0.021070966 -0.013501597 -0.0055979094 0.082312404 -128.94815 0 1454100 -128.94815 -128.94815 0.036921604 0.063586575 0.014362195 0.032816043 -128.94815 0 1454200 -128.94815 -128.94815 -0.018396695 -0.034616402 -0.0068580571 -0.013715627 -128.94815 0 1454300 -128.94815 -128.94815 0.005531549 0.0061721086 0.0062335198 0.0041890186 -128.94815 0 1454400 -128.94815 -128.94815 0.002773793 0.001838814 0.0042263295 0.0022562356 -128.94815 0 1454424 -128.94815 -128.94815 5.3191343e-05 6.8760408e-05 -3.1597004e-06 9.3973321e-05 -128.94815 0 Loop time of 2.7206 on 1 procs for 864 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.942061415 -128.948151456 -128.948151456 Force two-norm initial, final = 1.11786 5.17863e-07 Force max component initial, final = 1.08371 2.62867e-07 Final line search alpha, max atom move = 1 2.62867e-07 Iterations, force evaluations = 864 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1091 | 2.1091 | 2.1091 | 0.0 | 77.52 Neigh | 0.17976 | 0.17976 | 0.17976 | 0.0 | 6.61 Comm | 0.13605 | 0.13605 | 0.13605 | 0.0 | 5.00 Output | 0.0002172 | 0.0002172 | 0.0002172 | 0.0 | 0.01 Modify | 0.0010478 | 0.0010478 | 0.0010478 | 0.0 | 0.04 Other | | 0.2944 | | | 10.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48444 ave 48444 max 48444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48444 Ave neighs/atom = 417.621 Neighbor list builds = 98 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1454424 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1454424 -128.86924 -128.86924 140.59096 -39.753316 40.374417 421.15179 -128.86924 0 1454500 -128.8761 -128.8761 4.6662428 13.355302 -2.4500774 3.0935039 -128.8761 0 1454600 -128.87621 -128.87621 0.13967338 0.040713239 1.4866319 -1.108325 -128.87621 0 1454700 -128.87622 -128.87622 -0.31501253 0.16445741 -0.52831351 -0.5811815 -128.87622 0 1454800 -128.87622 -128.87622 0.2938687 0.37490354 0.46070738 0.04599517 -128.87622 0 1454900 -128.87622 -128.87622 -0.040236692 -0.17271817 -0.095190357 0.14719845 -128.87622 0 1455000 -128.87622 -128.87622 0.018414464 0.035049708 0.035585655 -0.015391972 -128.87622 0 1455100 -128.87622 -128.87622 0.015971566 0.016053571 -0.016076067 0.047937194 -128.87622 0 1455165 -128.87622 -128.87622 0.0028069833 0.0035582977 0.0014227057 0.0034399465 -128.87622 0 Loop time of 2.48612 on 1 procs for 741 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.869238162 -128.876221211 -128.876221211 Force two-norm initial, final = 1.21579 2.12776e-05 Force max component initial, final = 1.1786 9.96346e-06 Final line search alpha, max atom move = 1 9.96346e-06 Iterations, force evaluations = 741 1482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9099 | 1.9099 | 1.9099 | 0.0 | 76.82 Neigh | 0.29191 | 0.29191 | 0.29191 | 0.0 | 11.74 Comm | 0.076773 | 0.076773 | 0.076773 | 0.0 | 3.09 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.01 Modify | 0.00088239 | 0.00088239 | 0.00088239 | 0.0 | 0.04 Other | | 0.2064 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48375 ave 48375 max 48375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48375 Ave neighs/atom = 417.026 Neighbor list builds = 139 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1455165 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1455165 -128.91642 -128.91642 -73.721712 -15.315335 11.424147 -217.27395 -128.91642 0 1455200 -128.91844 -128.91844 -2.2939422 -4.0388099 -1.8141889 -1.0288276 -128.91844 0 1455300 -128.91861 -128.91861 -0.16131211 0.66533328 -0.15694575 -0.99232387 -128.91861 0 1455400 -128.91861 -128.91861 -0.061920903 0.59747592 -0.55150554 -0.23173309 -128.91861 0 1455500 -128.91861 -128.91861 0.051977994 0.13370407 -0.02130886 0.04353877 -128.91861 0 1455600 -128.91861 -128.91861 -0.00041739892 0.0032646961 0.0013089447 -0.0058258376 -128.91861 0 1455700 -128.91861 -128.91861 1.7928783e-05 4.2220204e-05 2.3238107e-05 -1.1671962e-05 -128.91861 0 1455800 -128.91861 -128.91861 2.6796327e-08 -3.1703333e-09 -1.1630099e-07 1.998603e-07 -128.91861 0 1455900 -128.91861 -128.91861 -3.6671081e-08 -9.8102337e-08 1.6484911e-08 -2.8395817e-08 -128.91861 0 1455923 -128.91861 -128.91861 4.6559471e-09 1.5623018e-08 -8.0732837e-09 6.4181066e-09 -128.91861 0 Loop time of 2.47778 on 1 procs for 758 steps with 116 atoms 53.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.91641723 -128.918614544 -128.918614544 Force two-norm initial, final = 0.624104 5.33603e-11 Force max component initial, final = 0.608301 4.3729e-11 Final line search alpha, max atom move = 1 4.3729e-11 Iterations, force evaluations = 758 1516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8844 | 1.8844 | 1.8844 | 0.0 | 76.05 Neigh | 0.27918 | 0.27918 | 0.27918 | 0.0 | 11.27 Comm | 0.069722 | 0.069722 | 0.069722 | 0.0 | 2.81 Output | 0.00022459 | 0.00022459 | 0.00022459 | 0.0 | 0.01 Modify | 0.0010026 | 0.0010026 | 0.0010026 | 0.0 | 0.04 Other | | 0.2433 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48408 ave 48408 max 48408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48408 Ave neighs/atom = 417.31 Neighbor list builds = 122 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1455923 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1455923 -128.8451 -128.8451 130.97921 -46.247036 44.893552 394.2911 -128.8451 0 1456000 -128.85111 -128.85111 -1.8426437 -0.62039807 -6.4179779 1.5104449 -128.85111 0 1456100 -128.85124 -128.85124 -0.19361765 -0.086667295 -0.39905418 -0.09513147 -128.85124 0 1456200 -128.85124 -128.85124 -0.050577602 0.06060019 0.10916824 -0.32150124 -128.85124 0 1456300 -128.85124 -128.85124 0.0065554009 -0.0069952859 0.014887111 0.011774377 -128.85124 0 1456400 -128.85124 -128.85124 0.00077738828 -0.0028033237 0.0038185296 0.001316959 -128.85124 0 1456416 -128.85124 -128.85124 0.0011631104 0.0022432308 0.00081678217 0.00042931832 -128.85124 0 Loop time of 1.67301 on 1 procs for 493 steps with 116 atoms 55.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.845099458 -128.851241303 -128.851241303 Force two-norm initial, final = 1.14293 1.12155e-05 Force max component initial, final = 1.10362 6.28203e-06 Final line search alpha, max atom move = 1 6.28203e-06 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2226 | 1.2226 | 1.2226 | 0.0 | 73.08 Neigh | 0.17287 | 0.17287 | 0.17287 | 0.0 | 10.33 Comm | 0.068346 | 0.068346 | 0.068346 | 0.0 | 4.09 Output | 0.00016427 | 0.00016427 | 0.00016427 | 0.0 | 0.01 Modify | 0.00061822 | 0.00061822 | 0.00061822 | 0.0 | 0.04 Other | | 0.2084 | | | 12.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48396 ave 48396 max 48396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48396 Ave neighs/atom = 417.207 Neighbor list builds = 118 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1456416 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1456416 -128.7845 -128.7845 121.43149 -42.09439 39.8696 366.51927 -128.7845 0 1456500 -128.78962 -128.78962 -3.0072593 6.0639887 -9.9542402 -5.1315265 -128.78962 0 1456600 -128.78974 -128.78974 0.40371494 1.5590339 0.5316092 -0.87949825 -128.78974 0 1456700 -128.78974 -128.78974 0.033052532 -0.24710178 0.16370692 0.18255246 -128.78974 0 1456800 -128.78974 -128.78974 -0.0041807739 -0.021557406 0.0045611236 0.0044539601 -128.78974 0 1456900 -128.78974 -128.78974 0.011617756 -0.0024250182 -0.0012795522 0.038557838 -128.78974 0 1457000 -128.78974 -128.78974 0.0030485634 -0.010720278 0.019730126 0.00013584199 -128.78974 0 1457100 -128.78974 -128.78974 -0.00048968983 0.0096314724 -0.00049763219 -0.01060291 -128.78974 0 1457200 -128.78974 -128.78974 0.00019199632 0.0003430937 0.00021189335 2.1001901e-05 -128.78974 0 1457300 -128.78974 -128.78974 -2.1606201e-08 -9.2174764e-08 2.2009739e-08 5.3464226e-09 -128.78974 0 1457368 -128.78974 -128.78974 3.3235409e-10 3.9552985e-10 3.2416263e-10 2.773698e-10 -128.78974 0 Loop time of 2.59523 on 1 procs for 952 steps with 116 atoms 60.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.784500658 -128.789741385 -128.789741385 Force two-norm initial, final = 1.06137 3.14613e-12 Force max component initial, final = 1.0263 1.10805e-12 Final line search alpha, max atom move = 1 1.10805e-12 Iterations, force evaluations = 952 1904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0711 | 2.0711 | 2.0711 | 0.0 | 79.81 Neigh | 0.1199 | 0.1199 | 0.1199 | 0.0 | 4.62 Comm | 0.082952 | 0.082952 | 0.082952 | 0.0 | 3.20 Output | 0.012498 | 0.012498 | 0.012498 | 0.0 | 0.48 Modify | 0.0011196 | 0.0011196 | 0.0011196 | 0.0 | 0.04 Other | | 0.3076 | | | 11.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48359 ave 48359 max 48359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48359 Ave neighs/atom = 416.888 Neighbor list builds = 102 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1457368 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1457368 -128.73266 -128.73266 105.37528 -36.59974 33.339305 319.38629 -128.73266 0 1457400 -128.73629 -128.73629 -31.560937 19.107516 -74.158383 -39.631945 -128.73629 0 1457500 -128.73662 -128.73662 -0.94317536 -2.6132461 -2.2133065 1.9970265 -128.73662 0 1457600 -128.73663 -128.73663 -0.059928879 0.16116366 -0.10275911 -0.23819118 -128.73663 0 1457700 -128.73664 -128.73664 0.21481728 0.056161217 0.38026692 0.20802369 -128.73664 0 1457800 -128.73664 -128.73664 -0.057516456 -0.015464698 -0.078839706 -0.078244964 -128.73664 0 1457900 -128.73664 -128.73664 0.0034781234 0.018985194 -0.0047529453 -0.0037978785 -128.73664 0 1458000 -128.73664 -128.73664 0.0026037748 -0.0053439431 -0.0039694668 0.017124734 -128.73664 0 1458100 -128.73664 -128.73664 0.00016165448 0.0080911949 -0.021292705 0.013686474 -128.73664 0 1458200 -128.73664 -128.73664 -5.2267388e-05 0.00021131511 -9.1298985e-05 -0.00027681829 -128.73664 0 1458300 -128.73664 -128.73664 5.7325914e-07 -2.126977e-06 7.9575291e-07 3.0510015e-06 -128.73664 0 1458351 -128.73664 -128.73664 -6.243677e-09 8.4402358e-08 -8.7644342e-08 -1.5489047e-08 -128.73664 0 Loop time of 1.97263 on 1 procs for 983 steps with 116 atoms 74.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.732661165 -128.736635809 -128.736635809 Force two-norm initial, final = 0.924359 4.90698e-10 Force max component initial, final = 0.89466 2.45582e-10 Final line search alpha, max atom move = 1 2.45582e-10 Iterations, force evaluations = 983 1966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.457 | 1.457 | 1.457 | 0.0 | 73.86 Neigh | 0.29455 | 0.29455 | 0.29455 | 0.0 | 14.93 Comm | 0.064632 | 0.064632 | 0.064632 | 0.0 | 3.28 Output | 0.00028396 | 0.00028396 | 0.00028396 | 0.0 | 0.01 Modify | 0.0010426 | 0.0010426 | 0.0010426 | 0.0 | 0.05 Other | | 0.1552 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48311 ave 48311 max 48311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48311 Ave neighs/atom = 416.474 Neighbor list builds = 126 Dangerous builds = 81 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1458351 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1458351 -128.69055 -128.69055 86.067661 -30.526578 26.867416 261.86215 -128.69055 0 1458400 -128.69316 -128.69316 13.612385 18.644734 7.840611 14.351811 -128.69316 0 1458500 -128.69324 -128.69324 -0.49020025 -0.29423345 -0.96365846 -0.21270884 -128.69324 0 1458600 -128.69324 -128.69324 -0.043683899 -0.32569646 0.10840278 0.086241984 -128.69324 0 1458700 -128.69324 -128.69324 0.084190622 0.17100231 0.063099816 0.01846974 -128.69324 0 1458800 -128.69324 -128.69324 -0.0043374755 -0.0061854454 -0.039953497 0.033126516 -128.69324 0 1458900 -128.69324 -128.69324 0.000304781 0.011269454 0.020962307 -0.031317417 -128.69324 0 1459000 -128.69324 -128.69324 0.00016567667 -0.00066610052 0.00023158158 0.00093154895 -128.69324 0 1459100 -128.69324 -128.69324 -0.0033685667 -0.0037696551 -0.0028076748 -0.0035283704 -128.69324 0 1459200 -128.69324 -128.69324 -6.3196124e-07 -1.6376211e-06 -1.6814872e-06 1.4232245e-06 -128.69324 0 1459234 -128.69324 -128.69324 -4.4972213e-09 -1.149673e-08 -4.6578808e-09 2.6629464e-09 -128.69324 0 Loop time of 2.12697 on 1 procs for 883 steps with 116 atoms 65.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.690546537 -128.693238506 -128.693238506 Force two-norm initial, final = 0.757921 9.99672e-11 Force max component initial, final = 0.733773 3.22259e-11 Final line search alpha, max atom move = 1 3.22259e-11 Iterations, force evaluations = 883 1766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7597 | 1.7597 | 1.7597 | 0.0 | 82.73 Neigh | 0.098965 | 0.098965 | 0.098965 | 0.0 | 4.65 Comm | 0.081858 | 0.081858 | 0.081858 | 0.0 | 3.85 Output | 0.00023031 | 0.00023031 | 0.00023031 | 0.0 | 0.01 Modify | 0.0010476 | 0.0010476 | 0.0010476 | 0.0 | 0.05 Other | | 0.1851 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48319 ave 48319 max 48319 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48319 Ave neighs/atom = 416.543 Neighbor list builds = 92 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1459234 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1459234 -128.65837 -128.65837 65.374818 -24.469423 20.057917 200.53596 -128.65837 0 1459300 -128.65991 -128.65991 -4.3564098 -7.836367 -3.0210881 -2.2117742 -128.65991 0 1459400 -128.65997 -128.65997 0.12368326 -1.4842535 1.5865183 0.26878493 -128.65997 0 1459500 -128.65997 -128.65997 0.043913145 -0.14449916 0.26444819 0.011790408 -128.65997 0 1459600 -128.65997 -128.65997 -0.01989291 0.017590045 -0.090858974 0.013590199 -128.65997 0 1459700 -128.65997 -128.65997 0.0012625537 -0.022263134 -0.0008763529 0.026927148 -128.65997 0 1459719 -128.65997 -128.65997 0.014017092 0.021570386 0.013814182 0.0066667092 -128.65997 0 Loop time of 1.09199 on 1 procs for 485 steps with 116 atoms 72.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.658374294 -128.659969488 -128.659969488 Force two-norm initial, final = 0.580624 9.5304e-05 Force max component initial, final = 0.562089 6.04758e-05 Final line search alpha, max atom move = 1 6.04758e-05 Iterations, force evaluations = 485 970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88157 | 0.88157 | 0.88157 | 0.0 | 80.73 Neigh | 0.079429 | 0.079429 | 0.079429 | 0.0 | 7.27 Comm | 0.030603 | 0.030603 | 0.030603 | 0.0 | 2.80 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.01 Modify | 0.00057292 | 0.00057292 | 0.00057292 | 0.0 | 0.05 Other | | 0.09968 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48311 ave 48311 max 48311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48311 Ave neighs/atom = 416.474 Neighbor list builds = 76 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1459719 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1459719 -128.63623 -128.63623 45.624823 -18.466608 14.370744 140.97033 -128.63623 0 1459800 -128.63699 -128.63699 -1.1413623 -0.42329599 7.1083414 -10.109132 -128.63699 0 1459900 -128.63701 -128.63701 0.049548993 0.012878457 0.035686176 0.10008235 -128.63701 0 1460000 -128.63701 -128.63701 0.017344941 0.066877637 -0.0022594075 -0.012583406 -128.63701 0 1460100 -128.63701 -128.63701 0.001152619 -0.00041886154 0.0035179052 0.00035881323 -128.63701 0 1460200 -128.63701 -128.63701 2.7451399e-07 -7.3611362e-06 -6.1676808e-06 1.4352359e-05 -128.63701 0 1460300 -128.63701 -128.63701 1.3513389e-06 5.5235166e-07 1.7615787e-06 1.7400863e-06 -128.63701 0 1460324 -128.63701 -128.63701 4.383626e-09 -1.2457039e-08 1.9050613e-08 6.5573031e-09 -128.63701 0 Loop time of 1.47113 on 1 procs for 605 steps with 116 atoms 64.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.63623245 -128.637006549 -128.637006549 Force two-norm initial, final = 0.408372 8.01219e-11 Force max component initial, final = 0.39522 5.34173e-11 Final line search alpha, max atom move = 1 5.34173e-11 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1829 | 1.1829 | 1.1829 | 0.0 | 80.40 Neigh | 0.08869 | 0.08869 | 0.08869 | 0.0 | 6.03 Comm | 0.036136 | 0.036136 | 0.036136 | 0.0 | 2.46 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.01 Modify | 0.00069666 | 0.00069666 | 0.00069666 | 0.0 | 0.05 Other | | 0.1626 | | | 11.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48311 ave 48311 max 48311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48311 Ave neighs/atom = 416.474 Neighbor list builds = 82 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1460324 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1460324 -128.62406 -128.62406 25.397522 -7.8132654 7.5195916 76.486241 -128.62406 0 1460400 -128.62429 -128.62429 -5.8385833 -3.1652088 -2.8430774 -11.507464 -128.62429 0 1460500 -128.6243 -128.6243 -0.002711957 0.0070059583 -0.074569511 0.059427682 -128.6243 0 1460600 -128.6243 -128.6243 -0.0030225114 0.0093936512 0.0060724417 -0.024533627 -128.6243 0 1460700 -128.6243 -128.6243 -0.00078304051 -0.00086994137 -0.00080959722 -0.00066958295 -128.6243 0 1460746 -128.6243 -128.6243 0.00013313934 0.00020192298 0.00018763092 9.8641207e-06 -128.6243 0 Loop time of 1.31125 on 1 procs for 422 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.624061591 -128.624299128 -128.624299128 Force two-norm initial, final = 0.220928 8.29174e-07 Force max component initial, final = 0.214468 5.66249e-07 Final line search alpha, max atom move = 1 5.66249e-07 Iterations, force evaluations = 422 844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0186 | 1.0186 | 1.0186 | 0.0 | 77.68 Neigh | 0.14056 | 0.14056 | 0.14056 | 0.0 | 10.72 Comm | 0.035842 | 0.035842 | 0.035842 | 0.0 | 2.73 Output | 0.00010562 | 0.00010562 | 0.00010562 | 0.0 | 0.01 Modify | 0.00048566 | 0.00048566 | 0.00048566 | 0.0 | 0.04 Other | | 0.1156 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48319 ave 48319 max 48319 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48319 Ave neighs/atom = 416.543 Neighbor list builds = 58 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1460746 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1460746 -128.62176 -128.62176 5.297798 -2.0438832 2.3075624 15.629715 -128.62176 0 1460800 -128.62177 -128.62177 -0.49556532 0.090814053 0.015257144 -1.5927671 -128.62177 0 1460900 -128.62177 -128.62177 0.1086151 0.13628031 0.081878805 0.1076862 -128.62177 0 1461000 -128.62177 -128.62177 0.077175303 0.12782397 0.092895728 0.010806212 -128.62177 0 1461100 -128.62177 -128.62177 -0.042691494 -0.08031367 -0.058294059 0.010533247 -128.62177 0 1461200 -128.62177 -128.62177 6.6104598e-05 0.00014408253 0.00013352801 -7.9296748e-05 -128.62177 0 1461300 -128.62177 -128.62177 2.9614266e-07 9.0346307e-07 9.770816e-07 -9.9211669e-07 -128.62177 0 1461393 -128.62177 -128.62177 -4.724074e-08 -1.9070011e-07 4.7958737e-08 1.0191494e-09 -128.62177 0 Loop time of 1.92344 on 1 procs for 647 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.621760456 -128.621770376 -128.621770376 Force two-norm initial, final = 0.0455209 5.53056e-10 Force max component initial, final = 0.0438298 5.34785e-10 Final line search alpha, max atom move = 1 5.34785e-10 Iterations, force evaluations = 647 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.582 | 1.582 | 1.582 | 0.0 | 82.25 Neigh | 0.065192 | 0.065192 | 0.065192 | 0.0 | 3.39 Comm | 0.045629 | 0.045629 | 0.045629 | 0.0 | 2.37 Output | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 0.01 Modify | 0.00076795 | 0.00076795 | 0.00076795 | 0.0 | 0.04 Other | | 0.2297 | | | 11.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48335 ave 48335 max 48335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48335 Ave neighs/atom = 416.681 Neighbor list builds = 22 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1461393 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1461393 -128.62934 -128.62934 -15.055076 5.0880748 -4.5974635 -45.65584 -128.62934 0 1461400 -128.6294 -128.6294 24.145578 16.081081 31.008197 25.347456 -128.6294 0 1461500 -128.62942 -128.62942 -0.3788287 -0.19775254 -0.35671181 -0.58202174 -128.62942 0 1461600 -128.62942 -128.62942 -0.14215808 -0.49066643 -0.05170662 0.1158988 -128.62942 0 1461700 -128.62942 -128.62942 0.055497541 0.026556533 -0.081484577 0.22142067 -128.62942 0 1461800 -128.62942 -128.62942 0.00038073935 -0.0017238402 0.0043981612 -0.0015321029 -128.62942 0 1461900 -128.62942 -128.62942 0.00034757589 -0.0043781615 0.0052397815 0.00018110769 -128.62942 0 1462000 -128.62942 -128.62942 0.00018032657 0.0010298246 0.0019665575 -0.0024554024 -128.62942 0 1462100 -128.62942 -128.62942 -1.7035737e-05 -1.6430649e-05 -1.3037605e-05 -2.1638958e-05 -128.62942 0 1462200 -128.62942 -128.62942 2.694825e-07 6.3791363e-07 -5.2487141e-08 2.23021e-07 -128.62942 0 1462261 -128.62942 -128.62942 2.4622168e-09 2.9442669e-09 2.3398253e-09 2.1025583e-09 -128.62942 0 Loop time of 2.19724 on 1 procs for 868 steps with 116 atoms 59.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.629340275 -128.629424346 -128.629424346 Force two-norm initial, final = 0.131874 1.64149e-11 Force max component initial, final = 0.128033 8.25615e-12 Final line search alpha, max atom move = 1 8.25615e-12 Iterations, force evaluations = 868 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8448 | 1.8448 | 1.8448 | 0.0 | 83.96 Neigh | 0.086801 | 0.086801 | 0.086801 | 0.0 | 3.95 Comm | 0.069737 | 0.069737 | 0.069737 | 0.0 | 3.17 Output | 0.00022268 | 0.00022268 | 0.00022268 | 0.0 | 0.01 Modify | 0.0010087 | 0.0010087 | 0.0010087 | 0.0 | 0.05 Other | | 0.1947 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48383 ave 48383 max 48383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48383 Ave neighs/atom = 417.095 Neighbor list builds = 36 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1462261 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1462261 -128.64686 -128.64686 -32.299839 14.98775 -10.241189 -101.64608 -128.64686 0 1462300 -128.64727 -128.64727 -9.1830834 -16.962877 2.4030952 -12.989468 -128.64727 0 1462400 -128.64731 -128.64731 -0.23355171 -0.21886081 -0.29261134 -0.18918296 -128.64731 0 1462500 -128.64731 -128.64731 0.017110403 -0.068144458 0.039266863 0.080208806 -128.64731 0 1462600 -128.64731 -128.64731 0.011926628 -0.011678716 0.063214621 -0.015756021 -128.64731 0 1462700 -128.64731 -128.64731 -0.001803319 -0.0050286618 0.0045547298 -0.0049360248 -128.64731 0 1462800 -128.64731 -128.64731 0.0012916339 0.002257677 0.0013134039 0.00030382071 -128.64731 0 1462848 -128.64731 -128.64731 1.9467628e-05 -7.4376462e-05 0.00017961776 -4.6838414e-05 -128.64731 0 Loop time of 1.0374 on 1 procs for 587 steps with 116 atoms 87.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.646863187 -128.647305679 -128.647305679 Force two-norm initial, final = 0.295228 5.90261e-07 Force max component initial, final = 0.285032 5.03622e-07 Final line search alpha, max atom move = 1 5.03622e-07 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82587 | 0.82587 | 0.82587 | 0.0 | 79.61 Neigh | 0.076916 | 0.076916 | 0.076916 | 0.0 | 7.41 Comm | 0.034183 | 0.034183 | 0.034183 | 0.0 | 3.30 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.02 Modify | 0.00071454 | 0.00071454 | 0.00071454 | 0.0 | 0.07 Other | | 0.09955 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48367 ave 48367 max 48367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48367 Ave neighs/atom = 416.957 Neighbor list builds = 74 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1462848 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1462848 -128.67433 -128.67433 -52.64987 18.70678 -15.835756 -160.82063 -128.67433 0 1462900 -128.67539 -128.67539 -3.3663972 -3.9298073 -5.4438737 -0.72551073 -128.67539 0 1463000 -128.67543 -128.67543 4.0756976 6.2516618 3.5287623 2.4466687 -128.67543 0 1463100 -128.67543 -128.67543 -0.037082474 -0.11420959 -0.14058472 0.14354689 -128.67543 0 1463200 -128.67543 -128.67543 0.098596798 0.053941017 0.1549688 0.086880577 -128.67543 0 1463300 -128.67543 -128.67543 0.0226437 0.064622899 0.0022642053 0.0010439972 -128.67543 0 1463381 -128.67543 -128.67543 0.0073823633 0.0025498477 0.013723464 0.0058737785 -128.67543 0 Loop time of 1.07139 on 1 procs for 533 steps with 116 atoms 84.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.674330143 -128.67542813 -128.67542813 Force two-norm initial, final = 0.464861 6.03331e-05 Force max component initial, final = 0.450912 3.84714e-05 Final line search alpha, max atom move = 1 3.84714e-05 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81189 | 0.81189 | 0.81189 | 0.0 | 75.78 Neigh | 0.11685 | 0.11685 | 0.11685 | 0.0 | 10.91 Comm | 0.044521 | 0.044521 | 0.044521 | 0.0 | 4.16 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.01 Modify | 0.00060773 | 0.00060773 | 0.00060773 | 0.0 | 0.06 Other | | 0.09739 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48447 ave 48447 max 48447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48447 Ave neighs/atom = 417.647 Neighbor list builds = 108 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1463381 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1463381 -128.7118 -128.7118 -68.537284 24.851828 -20.776439 -209.68724 -128.7118 0 1463400 -128.71348 -128.71348 -49.988149 -1.8693311 -81.740308 -66.354808 -128.71348 0 1463500 -128.71374 -128.71374 -1.3631294 -5.3232866 6.1779122 -4.9440138 -128.71374 0 1463600 -128.71376 -128.71376 -0.17806826 -0.080063334 0.093577217 -0.54771866 -128.71376 0 1463700 -128.71376 -128.71376 -0.013054492 -0.58303816 -0.0042107446 0.54808542 -128.71376 0 1463800 -128.71376 -128.71376 -0.073594318 -0.16794599 -0.017337042 -0.035499922 -128.71376 0 1463900 -128.71376 -128.71376 0.056875107 0.073013002 0.077171221 0.020441099 -128.71376 0 1464000 -128.71376 -128.71376 -0.015428764 -0.019618906 -0.014313289 -0.012354095 -128.71376 0 1464100 -128.71376 -128.71376 0.011517694 0.010023636 0.013776275 0.01075317 -128.71376 0 1464200 -128.71376 -128.71376 0.00014864807 0.0011299957 2.0772118e-05 -0.00070482355 -128.71376 0 1464228 -128.71376 -128.71376 -5.9523517e-05 -0.0001424305 3.3875047e-05 -7.0015094e-05 -128.71376 0 Loop time of 2.20436 on 1 procs for 847 steps with 116 atoms 65.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.71179503 -128.713763668 -128.713763668 Force two-norm initial, final = 0.606809 5.02927e-07 Force max component initial, final = 0.58781 3.99156e-07 Final line search alpha, max atom move = 1 3.99156e-07 Iterations, force evaluations = 847 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6966 | 1.6966 | 1.6966 | 0.0 | 76.97 Neigh | 0.2039 | 0.2039 | 0.2039 | 0.0 | 9.25 Comm | 0.081473 | 0.081473 | 0.081473 | 0.0 | 3.70 Output | 0.00025105 | 0.00025105 | 0.00025105 | 0.0 | 0.01 Modify | 0.0010674 | 0.0010674 | 0.0010674 | 0.0 | 0.05 Other | | 0.221 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48469 ave 48469 max 48469 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48469 Ave neighs/atom = 417.836 Neighbor list builds = 156 Dangerous builds = 101 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1464228 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1464228 -128.75909 -128.75909 -84.023288 30.641296 -25.32347 -257.38769 -128.75909 0 1464300 -128.76206 -128.76206 -2.9752088 -4.2521658 -2.9447873 -1.7286733 -128.76206 0 1464400 -128.76213 -128.76213 -0.28576364 -0.25360443 -0.25885852 -0.34482796 -128.76213 0 1464500 -128.76213 -128.76213 -0.5872791 -0.44471862 -0.76884663 -0.54827206 -128.76213 0 1464600 -128.76213 -128.76213 -0.03948313 -0.080209474 -0.18362253 0.14538262 -128.76213 0 1464700 -128.76213 -128.76213 0.013606244 0.022524528 -0.0054066874 0.023700892 -128.76213 0 1464800 -128.76213 -128.76213 -0.0065259776 -0.011250043 0.00031492661 -0.0086428159 -128.76213 0 1464900 -128.76213 -128.76213 -0.00016374988 -6.8846276e-05 -7.6605729e-05 -0.00034579763 -128.76213 0 1465000 -128.76213 -128.76213 -3.1699222e-08 -1.8914904e-07 9.3844952e-08 2.064264e-10 -128.76213 0 1465100 -128.76213 -128.76213 -4.5426421e-08 -2.2120776e-08 -8.771153e-08 -2.6446956e-08 -128.76213 0 1465148 -128.76213 -128.76213 -1.4923034e-09 -2.8652283e-09 -2.2051479e-09 5.9346612e-10 -128.76213 0 Loop time of 2.09493 on 1 procs for 920 steps with 116 atoms 65.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.759090442 -128.762131122 -128.762131122 Force two-norm initial, final = 0.744916 1.56366e-11 Force max component initial, final = 0.721343 8.02703e-12 Final line search alpha, max atom move = 1 8.02703e-12 Iterations, force evaluations = 920 1840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6539 | 1.6539 | 1.6539 | 0.0 | 78.95 Neigh | 0.16731 | 0.16731 | 0.16731 | 0.0 | 7.99 Comm | 0.052223 | 0.052223 | 0.052223 | 0.0 | 2.49 Output | 0.00020885 | 0.00020885 | 0.00020885 | 0.0 | 0.01 Modify | 0.001008 | 0.001008 | 0.001008 | 0.0 | 0.05 Other | | 0.2203 | | | 10.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48469 ave 48469 max 48469 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48469 Ave neighs/atom = 417.836 Neighbor list builds = 124 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1465148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1465148 -128.8155 -128.8155 -97.787746 34.334764 -29.966799 -297.7312 -128.8155 0 1465200 -128.81949 -128.81949 -8.4908519 10.818949 -7.2826953 -29.00881 -128.81949 0 1465300 -128.81966 -128.81966 2.8363383 -1.8950172 4.4315376 5.9724945 -128.81966 0 1465400 -128.81967 -128.81967 0.1986407 0.36346102 0.048036816 0.18442428 -128.81967 0 1465500 -128.81967 -128.81967 -0.12551601 -0.13195692 -0.18971399 -0.054877113 -128.81967 0 1465600 -128.81967 -128.81967 0.0003606411 0.0013946083 0.00049823092 -0.00081091589 -128.81967 0 1465700 -128.81967 -128.81967 -0.00010372904 -0.00075823264 0.00028161905 0.00016542648 -128.81967 0 1465800 -128.81967 -128.81967 -3.5464651e-06 -4.9603443e-05 6.6092051e-06 3.2354842e-05 -128.81967 0 1465883 -128.81967 -128.81967 3.3136294e-09 4.0666532e-07 -4.7699551e-07 8.0271079e-08 -128.81967 0 Loop time of 1.67521 on 1 procs for 735 steps with 116 atoms 74.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.815495855 -128.819668218 -128.819668218 Force two-norm initial, final = 0.861623 5.29401e-09 Force max component initial, final = 0.834148 1.33597e-09 Final line search alpha, max atom move = 1 1.33597e-09 Iterations, force evaluations = 735 1470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2156 | 1.2156 | 1.2156 | 0.0 | 72.56 Neigh | 0.25622 | 0.25622 | 0.25622 | 0.0 | 15.29 Comm | 0.05387 | 0.05387 | 0.05387 | 0.0 | 3.22 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.01 Modify | 0.00083685 | 0.00083685 | 0.00083685 | 0.0 | 0.05 Other | | 0.1485 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48477 ave 48477 max 48477 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48477 Ave neighs/atom = 417.905 Neighbor list builds = 124 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1465883 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1465883 -128.87935 -128.87935 -110.20093 36.296195 -34.475403 -332.42359 -128.87935 0 1465900 -128.88384 -128.88384 19.49132 29.263756 -22.704498 51.914703 -128.88384 0 1466000 -128.88449 -128.88449 0.93049963 -6.1874281 0.81464208 8.1642849 -128.88449 0 1466100 -128.88455 -128.88455 0.5364188 0.55766762 0.34605158 0.70553718 -128.88455 0 1466200 -128.88455 -128.88455 0.093507718 0.077516736 0.016773803 0.18623261 -128.88455 0 1466300 -128.88455 -128.88455 -0.082672509 -0.038941739 -0.022335742 -0.18674004 -128.88455 0 1466400 -128.88455 -128.88455 -0.024716684 -0.035509013 -0.024463419 -0.01417762 -128.88455 0 1466500 -128.88455 -128.88455 -0.00013589824 -0.00011572343 -0.00013145708 -0.00016051421 -128.88455 0 1466600 -128.88455 -128.88455 1.1386422e-08 4.4312845e-07 -2.4654056e-07 -1.6242862e-07 -128.88455 0 1466688 -128.88455 -128.88455 -1.9098216e-09 -3.1255703e-08 4.1586559e-08 -1.606032e-08 -128.88455 0 Loop time of 1.73536 on 1 procs for 805 steps with 116 atoms 81.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.879349872 -128.884549831 -128.884549831 Force two-norm initial, final = 0.961172 1.55411e-10 Force max component initial, final = 0.931011 1.16431e-10 Final line search alpha, max atom move = 1 1.16431e-10 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2673 | 1.2673 | 1.2673 | 0.0 | 73.03 Neigh | 0.19906 | 0.19906 | 0.19906 | 0.0 | 11.47 Comm | 0.056029 | 0.056029 | 0.056029 | 0.0 | 3.23 Output | 0.00018072 | 0.00018072 | 0.00018072 | 0.0 | 0.01 Modify | 0.0009501 | 0.0009501 | 0.0009501 | 0.0 | 0.05 Other | | 0.2119 | | | 12.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48493 ave 48493 max 48493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48493 Ave neighs/atom = 418.043 Neighbor list builds = 191 Dangerous builds = 136 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1466688 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1466688 -128.94746 -128.94746 -115.11466 36.53383 -39.68175 -342.19606 -128.94746 0 1466700 -128.95204 -128.95204 -28.606326 -33.183058 -41.830723 -10.805196 -128.95204 0 1466800 -128.95304 -128.95304 -0.30041561 -0.89187191 5.1677846 -5.1771596 -128.95304 0 1466900 -128.95312 -128.95312 -0.2937617 -0.90551452 0.70303966 -0.67881025 -128.95312 0 1467000 -128.95312 -128.95312 0.36842816 0.24343283 0.36051639 0.50133525 -128.95312 0 1467100 -128.95312 -128.95312 -0.07350823 -0.059228273 -0.093687537 -0.067608881 -128.95312 0 1467200 -128.95312 -128.95312 0.00068036673 -0.020240187 0.005732848 0.016548439 -128.95312 0 1467300 -128.95312 -128.95312 0.0010660748 0.0011397979 -0.0090749688 0.011133395 -128.95312 0 1467400 -128.95312 -128.95312 0.00058729019 0.0016479352 0.001997574 -0.0018836387 -128.95312 0 1467500 -128.95312 -128.95312 1.5407968e-05 3.9298501e-06 2.1497668e-05 2.0796386e-05 -128.95312 0 1467600 -128.95312 -128.95312 3.542706e-08 9.8421208e-09 3.2940742e-08 6.3498317e-08 -128.95312 0 1467678 -128.95312 -128.95312 3.4084374e-09 6.56122e-09 1.3520472e-09 2.3120451e-09 -128.95312 0 Loop time of 2.18378 on 1 procs for 990 steps with 116 atoms 73.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.947458123 -128.953120771 -128.953120771 Force two-norm initial, final = 0.9907 2.11257e-11 Force max component initial, final = 0.958003 1.83589e-11 Final line search alpha, max atom move = 1 1.83589e-11 Iterations, force evaluations = 990 1980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7064 | 1.7064 | 1.7064 | 0.0 | 78.14 Neigh | 0.16501 | 0.16501 | 0.16501 | 0.0 | 7.56 Comm | 0.088792 | 0.088792 | 0.088792 | 0.0 | 4.07 Output | 0.00026464 | 0.00026464 | 0.00026464 | 0.0 | 0.01 Modify | 0.0010941 | 0.0010941 | 0.0010941 | 0.0 | 0.05 Other | | 0.2222 | | | 10.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48493 ave 48493 max 48493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48493 Ave neighs/atom = 418.043 Neighbor list builds = 162 Dangerous builds = 101 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1467678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1467678 -129.01376 -129.01376 -109.33816 36.005301 -41.036721 -322.98306 -129.01376 0 1467700 -129.01819 -129.01819 5.8831852 -2.034639 2.9766123 16.707582 -129.01819 0 1467800 -129.01882 -129.01882 -4.617459 8.9455433 -6.8875793 -15.910341 -129.01882 0 1467900 -129.01889 -129.01889 0.047086782 -0.11568044 0.2134057 0.043535084 -129.01889 0 1468000 -129.0189 -129.0189 -0.016353562 0.16505818 0.007758861 -0.22187773 -129.0189 0 1468100 -129.0189 -129.0189 -0.12591321 0.17997335 -0.47583708 -0.081875888 -129.0189 0 1468200 -129.0189 -129.0189 0.0032716366 -0.0048710094 0.0034623257 0.011223593 -129.0189 0 1468300 -129.0189 -129.0189 1.8195075e-05 -1.7412767e-06 -4.9263092e-06 6.1252811e-05 -129.0189 0 1468400 -129.0189 -129.0189 1.9889669e-08 3.4056693e-07 -7.0658e-07 4.2568208e-07 -129.0189 0 1468479 -129.0189 -129.0189 4.0603556e-08 5.024774e-08 3.6751016e-08 3.4811911e-08 -129.0189 0 Loop time of 1.76308 on 1 procs for 801 steps with 116 atoms 69.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.013762446 -129.018895802 -129.018895802 Force two-norm initial, final = 0.936908 2.0298e-10 Force max component initial, final = 0.903851 1.40543e-10 Final line search alpha, max atom move = 1 1.40543e-10 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3301 | 1.3301 | 1.3301 | 0.0 | 75.44 Neigh | 0.24318 | 0.24318 | 0.24318 | 0.0 | 13.79 Comm | 0.060352 | 0.060352 | 0.060352 | 0.0 | 3.42 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.01 Modify | 0.00083327 | 0.00083327 | 0.00083327 | 0.0 | 0.05 Other | | 0.1285 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48549 ave 48549 max 48549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48549 Ave neighs/atom = 418.526 Neighbor list builds = 174 Dangerous builds = 121 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1468479 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1468479 -129.06896 -129.06896 -90.823065 31.330156 -38.043108 -265.75624 -129.06896 0 1468500 -129.07193 -129.07193 10.461078 7.4925097 19.834388 4.0563376 -129.07193 0 1468600 -129.07236 -129.07236 -0.92395751 -3.5725877 1.7942778 -0.9935626 -129.07236 0 1468700 -129.07237 -129.07237 -0.49736839 -0.68071399 -0.36445406 -0.44693711 -129.07237 0 1468800 -129.07237 -129.07237 -0.05714454 -0.089038983 -0.046274962 -0.036119675 -129.07237 0 1468900 -129.07237 -129.07237 0.0071200978 -0.042928452 0.021169232 0.043119514 -129.07237 0 1469000 -129.07237 -129.07237 0.0020643269 0.0019732068 0.0084765181 -0.0042567443 -129.07237 0 1469100 -129.07237 -129.07237 7.1462742e-07 3.1238123e-06 5.1101392e-06 -6.0900692e-06 -129.07237 0 1469200 -129.07237 -129.07237 6.9074027e-09 5.8048608e-09 4.2380938e-09 1.0679253e-08 -129.07237 0 1469300 -129.07237 -129.07237 3.324952e-08 -8.1805208e-09 6.8021764e-08 3.9907316e-08 -129.07237 0 1469340 -129.07237 -129.07237 7.2162399e-09 -4.0325675e-08 4.0441135e-10 6.1569983e-08 -129.07237 0 Loop time of 2.56169 on 1 procs for 861 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.068956898 -129.072372271 -129.072372271 Force two-norm initial, final = 0.772682 2.1269e-10 Force max component initial, final = 0.743429 1.72248e-10 Final line search alpha, max atom move = 1 1.72248e-10 Iterations, force evaluations = 861 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9742 | 1.9742 | 1.9742 | 0.0 | 77.07 Neigh | 0.24447 | 0.24447 | 0.24447 | 0.0 | 9.54 Comm | 0.10869 | 0.10869 | 0.10869 | 0.0 | 4.24 Output | 0.00019145 | 0.00019145 | 0.00019145 | 0.0 | 0.01 Modify | 0.00092602 | 0.00092602 | 0.00092602 | 0.0 | 0.04 Other | | 0.2332 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48597 ave 48597 max 48597 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48597 Ave neighs/atom = 418.94 Neighbor list builds = 120 Dangerous builds = 88 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1469340 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1469340 -129.10121 -129.10121 -49.268284 28.095945 -28.032684 -147.86811 -129.10121 0 1469400 -129.10224 -129.10224 0.96938072 1.0535141 1.4954323 0.35919576 -129.10224 0 1469500 -129.10229 -129.10229 -0.080294245 0.90465402 -0.82789283 -0.31764392 -129.10229 0 1469600 -129.10229 -129.10229 0.082117134 0.17726363 -0.053711997 0.12279977 -129.10229 0 1469700 -129.10229 -129.10229 -0.018783837 -0.0081815522 -0.016956653 -0.031213305 -129.10229 0 1469800 -129.10229 -129.10229 -0.028079252 -0.031096082 -0.025703036 -0.027438638 -129.10229 0 1469900 -129.10229 -129.10229 0.00044516625 6.0401396e-05 0.00023120844 0.0010438889 -129.10229 0 1470000 -129.10229 -129.10229 -6.1116009e-07 -5.1316386e-06 1.1620609e-05 -8.3224511e-06 -129.10229 0 1470100 -129.10229 -129.10229 -1.4013061e-09 -6.9538582e-07 7.6479181e-07 -7.3609902e-08 -129.10229 0 1470148 -129.10229 -129.10229 2.8320451e-10 -7.9682241e-10 -6.7492949e-10 2.3213654e-09 -129.10229 0 Loop time of 2.45893 on 1 procs for 808 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.101206846 -129.102285554 -129.102285554 Force two-norm initial, final = 0.437809 8.72637e-12 Force max component initial, final = 0.413526 6.4922e-12 Final line search alpha, max atom move = 1 6.4922e-12 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8591 | 1.8591 | 1.8591 | 0.0 | 75.61 Neigh | 0.27015 | 0.27015 | 0.27015 | 0.0 | 10.99 Comm | 0.11606 | 0.11606 | 0.11606 | 0.0 | 4.72 Output | 0.00017643 | 0.00017643 | 0.00017643 | 0.0 | 0.01 Modify | 0.0009346 | 0.0009346 | 0.0009346 | 0.0 | 0.04 Other | | 0.2125 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48619 ave 48619 max 48619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48619 Ave neighs/atom = 419.129 Neighbor list builds = 118 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1470148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1470148 -129.10012 -129.10012 4.1380124 17.484045 -14.777333 9.7073246 -129.10012 0 1470200 -129.10012 -129.10012 0.05859568 0.088187543 0.086034877 0.0015646195 -129.10012 0 1470300 -129.10012 -129.10012 0.003619832 0.012527232 0.030604841 -0.032272577 -129.10012 0 1470400 -129.10012 -129.10012 0.0012991175 0.00095347269 0.00096708325 0.0019767964 -129.10012 0 1470500 -129.10012 -129.10012 0.00020807647 -0.0053966959 0.0017811051 0.0042398203 -129.10012 0 1470579 -129.10012 -129.10012 -2.1135965e-07 -2.7581576e-05 4.676224e-05 -1.9814743e-05 -129.10012 0 Loop time of 0.687397 on 1 procs for 431 steps with 116 atoms 87.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.100116817 -129.100122415 -129.100122415 Force two-norm initial, final = 0.0697751 1.65518e-07 Force max component initial, final = 0.0488881 1.3076e-07 Final line search alpha, max atom move = 1 1.3076e-07 Iterations, force evaluations = 431 862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58649 | 0.58649 | 0.58649 | 0.0 | 85.32 Neigh | 0.010991 | 0.010991 | 0.010991 | 0.0 | 1.60 Comm | 0.021425 | 0.021425 | 0.021425 | 0.0 | 3.12 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.01 Modify | 0.00044394 | 0.00044394 | 0.00044394 | 0.0 | 0.06 Other | | 0.06796 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48633 ave 48633 max 48633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48633 Ave neighs/atom = 419.25 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1470579 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1470579 -129.06371 -129.06371 64.732572 7.0637285 1.8440232 185.28997 -129.06371 0 1470600 -129.06505 -129.06505 -33.953986 -37.589292 -29.166417 -35.106249 -129.06505 0 1470700 -129.06521 -129.06521 -2.315986 -5.0997783 -1.4971061 -0.35107349 -129.06521 0 1470800 -129.06521 -129.06521 -0.10500989 0.57024999 -0.9393638 0.054084145 -129.06521 0 1470900 -129.06521 -129.06521 -0.4035369 -0.036739844 0.023765672 -1.1976365 -129.06521 0 1471000 -129.06521 -129.06521 -0.050297193 -0.026339685 -0.076438181 -0.048113714 -129.06521 0 1471100 -129.06521 -129.06521 -0.021006368 -0.00030090558 -0.071545398 0.0088272001 -129.06521 0 1471200 -129.06521 -129.06521 -0.0063301413 0.0001765804 -0.0044203065 -0.014746698 -129.06521 0 1471300 -129.06521 -129.06521 -0.024992001 0.012676291 -0.059130755 -0.028521537 -129.06521 0 1471400 -129.06521 -129.06521 -5.816847e-05 6.2850802e-06 -1.9824246e-05 -0.00016096624 -129.06521 0 1471500 -129.06521 -129.06521 -6.4093496e-06 -5.0853993e-06 -8.7741535e-06 -5.3684962e-06 -129.06521 0 1471545 -129.06521 -129.06521 3.2012012e-08 -2.7956325e-07 3.9804249e-07 -2.2443199e-08 -129.06521 0 Loop time of 1.71936 on 1 procs for 966 steps with 116 atoms 81.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.063708674 -129.065210976 -129.065210976 Force two-norm initial, final = 0.530799 1.36756e-09 Force max component initial, final = 0.518106 1.1132e-09 Final line search alpha, max atom move = 1 1.1132e-09 Iterations, force evaluations = 966 1932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3948 | 1.3948 | 1.3948 | 0.0 | 81.12 Neigh | 0.07575 | 0.07575 | 0.07575 | 0.0 | 4.41 Comm | 0.081582 | 0.081582 | 0.081582 | 0.0 | 4.74 Output | 0.00024104 | 0.00024104 | 0.00024104 | 0.0 | 0.01 Modify | 0.0010657 | 0.0010657 | 0.0010657 | 0.0 | 0.06 Other | | 0.1659 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48563 ave 48563 max 48563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48563 Ave neighs/atom = 418.647 Neighbor list builds = 84 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1471545 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1471545 -129.00066 -129.00066 112.11829 -9.9508531 15.762667 330.54304 -129.00066 0 1471600 -129.0051 -129.0051 -2.3519076 -3.8317791 -4.0138867 0.78994298 -129.0051 0 1471700 -129.00525 -129.00525 0.19535824 0.93520467 0.48835634 -0.83748629 -129.00525 0 1471800 -129.00525 -129.00525 -0.70808578 -1.0204774 -0.50983907 -0.5939409 -129.00525 0 1471900 -129.00526 -129.00526 -0.2334577 0.30932301 -0.94860681 -0.061089305 -129.00526 0 1472000 -129.00526 -129.00526 0.13439097 0.14187715 0.098781708 0.16251405 -129.00526 0 1472100 -129.00526 -129.00526 -0.033187 -0.037252957 -0.096528385 0.034220342 -129.00526 0 1472200 -129.00526 -129.00526 0.014932997 0.011118129 -0.033059226 0.066740089 -129.00526 0 1472300 -129.00526 -129.00526 -0.070061387 -0.079977557 -0.0027063105 -0.12750029 -129.00526 0 1472400 -129.00526 -129.00526 0.0047026963 -0.0044815921 0.021524186 -0.0029345048 -129.00526 0 1472500 -129.00526 -129.00526 -0.00021045023 0.014439898 -0.011398564 -0.0036726848 -129.00526 0 1472600 -129.00526 -129.00526 -0.00056024122 -0.0005405883 0.0022025903 -0.0033427257 -129.00526 0 1472700 -129.00526 -129.00526 -3.8222163e-06 -3.8994214e-06 -2.9264426e-06 -4.6407848e-06 -129.00526 0 1472800 -129.00526 -129.00526 4.1028713e-08 -2.7522962e-08 7.9126205e-08 7.1482896e-08 -129.00526 0 1472822 -129.00526 -129.00526 7.1407915e-10 2.0154492e-09 2.0576987e-10 -7.8981649e-11 -129.00526 0 Loop time of 2.80465 on 1 procs for 1277 steps with 116 atoms 65.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.00065807 -129.005255477 -129.005255477 Force two-norm initial, final = 0.947888 1.60951e-11 Force max component initial, final = 0.924433 5.63914e-12 Final line search alpha, max atom move = 1 5.63914e-12 Iterations, force evaluations = 1277 2554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1354 | 2.1354 | 2.1354 | 0.0 | 76.14 Neigh | 0.25541 | 0.25541 | 0.25541 | 0.0 | 9.11 Comm | 0.10795 | 0.10795 | 0.10795 | 0.0 | 3.85 Output | 0.00026608 | 0.00026608 | 0.00026608 | 0.0 | 0.01 Modify | 0.0053029 | 0.0053029 | 0.0053029 | 0.0 | 0.19 Other | | 0.3003 | | | 10.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48491 ave 48491 max 48491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48491 Ave neighs/atom = 418.026 Neighbor list builds = 133 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1472822 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1472822 -128.9245 -128.9245 142.45893 -20.874017 24.700417 423.5504 -128.9245 0 1472900 -128.93153 -128.93153 4.7884426 -6.6133573 9.3364512 11.642234 -128.93153 0 1473000 -128.93167 -128.93167 5.3848149 7.3577773 7.933625 0.86304243 -128.93167 0 1473100 -128.93167 -128.93167 0.24847519 0.015209824 0.084331781 0.64588396 -128.93167 0 1473200 -128.93167 -128.93167 0.062950336 0.046545285 0.10730905 0.034996677 -128.93167 0 1473300 -128.93167 -128.93167 0.042306094 0.04566872 0.054028659 0.027220904 -128.93167 0 1473331 -128.93167 -128.93167 -0.00063399884 -0.0081958864 0.009463386 -0.0031694961 -128.93167 0 Loop time of 0.985535 on 1 procs for 509 steps with 116 atoms 82.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.92449816 -128.931674526 -128.931674526 Force two-norm initial, final = 1.21576 3.68338e-05 Force max component initial, final = 1.18494 2.64844e-05 Final line search alpha, max atom move = 1 2.64844e-05 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67895 | 0.67895 | 0.67895 | 0.0 | 68.89 Neigh | 0.16725 | 0.16725 | 0.16725 | 0.0 | 16.97 Comm | 0.032744 | 0.032744 | 0.032744 | 0.0 | 3.32 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.01 Modify | 0.00078416 | 0.00078416 | 0.00078416 | 0.0 | 0.08 Other | | 0.1057 | | | 10.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48437 ave 48437 max 48437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48437 Ave neighs/atom = 417.56 Neighbor list builds = 118 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1473331 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1473331 -128.84634 -128.84634 152.45041 -28.396209 28.364543 457.38291 -128.84634 0 1473400 -128.85416 -128.85416 -10.551132 -31.846675 -2.7533309 2.9466109 -128.85416 0 1473500 -128.85446 -128.85446 0.17958103 0.1625685 0.35796494 0.018209637 -128.85446 0 1473600 -128.85447 -128.85447 0.029466849 0.030829682 0.04917706 0.0083938055 -128.85447 0 1473700 -128.85447 -128.85447 0.00055586366 -0.0002883314 0.0098863061 -0.0079303837 -128.85447 0 1473800 -128.85447 -128.85447 0.00020559624 0.0018512668 0.00076216435 -0.0019966424 -128.85447 0 1473900 -128.85447 -128.85447 6.3537413e-06 -6.7969494e-05 5.7650014e-05 2.9380704e-05 -128.85447 0 1474000 -128.85447 -128.85447 -1.8974504e-07 2.4614556e-07 -2.6858578e-06 1.8704771e-06 -128.85447 0 1474100 -128.85447 -128.85447 -7.9859718e-09 -9.6272316e-09 -7.7669387e-09 -6.5637452e-09 -128.85447 0 1474133 -128.85447 -128.85447 -7.2141032e-09 -6.1549081e-09 -1.2051956e-08 -3.4354457e-09 -128.85447 0 Loop time of 2.00038 on 1 procs for 802 steps with 116 atoms 62.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.84634477 -128.854472442 -128.854472442 Force two-norm initial, final = 1.31388 4.13228e-11 Force max component initial, final = 1.28012 3.37441e-11 Final line search alpha, max atom move = 1 3.37441e-11 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4917 | 1.4917 | 1.4917 | 0.0 | 74.57 Neigh | 0.21284 | 0.21284 | 0.21284 | 0.0 | 10.64 Comm | 0.080244 | 0.080244 | 0.080244 | 0.0 | 4.01 Output | 0.00018883 | 0.00018883 | 0.00018883 | 0.0 | 0.01 Modify | 0.00084448 | 0.00084448 | 0.00084448 | 0.0 | 0.04 Other | | 0.2146 | | | 10.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48433 ave 48433 max 48433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48433 Ave neighs/atom = 417.526 Neighbor list builds = 115 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1474133 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1474133 -128.77288 -128.77288 147.05627 -34.532243 28.458557 447.24249 -128.77288 0 1474200 -128.78026 -128.78026 5.0557002 8.6737077 0.12797883 6.3654139 -128.78026 0 1474300 -128.78052 -128.78052 0.46255018 0.20361195 -0.09364283 1.2776814 -128.78052 0 1474400 -128.78053 -128.78053 0.042387464 -0.22986446 -0.023772608 0.38079946 -128.78053 0 1474500 -128.78053 -128.78053 0.0044284913 0.0082427938 -0.021007018 0.026049698 -128.78053 0 1474600 -128.78053 -128.78053 -0.0062663075 -0.04095763 0.029462693 -0.0073039863 -128.78053 0 1474700 -128.78053 -128.78053 -0.0018607125 -0.00019072556 -0.001544784 -0.003846628 -128.78053 0 1474800 -128.78053 -128.78053 0.00083547404 0.00080388371 0.00069548844 0.00100705 -128.78053 0 1474889 -128.78053 -128.78053 -2.1594584e-06 2.0336161e-05 -0.00010992295 8.3108409e-05 -128.78053 0 Loop time of 2.55801 on 1 procs for 756 steps with 116 atoms 49.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.772876698 -128.780528686 -128.780528686 Force two-norm initial, final = 1.28602 3.91101e-07 Force max component initial, final = 1.25231 3.07913e-07 Final line search alpha, max atom move = 1 3.07913e-07 Iterations, force evaluations = 756 1512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.002 | 2.002 | 2.002 | 0.0 | 78.26 Neigh | 0.26603 | 0.26603 | 0.26603 | 0.0 | 10.40 Comm | 0.10806 | 0.10806 | 0.10806 | 0.0 | 4.22 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.01 Modify | 0.00093102 | 0.00093102 | 0.00093102 | 0.0 | 0.04 Other | | 0.1808 | | | 7.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48393 ave 48393 max 48393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48393 Ave neighs/atom = 417.181 Neighbor list builds = 134 Dangerous builds = 86 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1474889 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1474889 -128.70759 -128.70759 135.69244 -33.538623 28.647379 411.96856 -128.70759 0 1474900 -128.7127 -128.7127 -4.0767192 6.7136602 -106.69553 87.751712 -128.7127 0 1475000 -128.71397 -128.71397 -1.1012691 -1.1153715 -1.4176701 -0.77076568 -128.71397 0 1475100 -128.714 -128.714 -0.45435678 -0.43812279 -0.48829331 -0.43665424 -128.714 0 1475200 -128.714 -128.714 -0.65591294 -0.99645584 -0.9697748 -0.0015081857 -128.714 0 1475300 -128.714 -128.714 -0.045494877 -0.11400337 -0.13517403 0.11269276 -128.714 0 1475400 -128.714 -128.714 0.00091895975 -0.0034151245 -0.0040239915 0.010195995 -128.714 0 1475444 -128.714 -128.714 -0.00011419376 -0.00033302865 -0.00026645744 0.0002569048 -128.714 0 Loop time of 1.69857 on 1 procs for 555 steps with 116 atoms 57.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.707586281 -128.714000783 -128.714000783 Force two-norm initial, final = 1.18507 1.45794e-06 Force max component initial, final = 1.15406 9.33405e-07 Final line search alpha, max atom move = 1 9.33405e-07 Iterations, force evaluations = 555 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2233 | 1.2233 | 1.2233 | 0.0 | 72.02 Neigh | 0.27344 | 0.27344 | 0.27344 | 0.0 | 16.10 Comm | 0.069326 | 0.069326 | 0.069326 | 0.0 | 4.08 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.01 Modify | 0.00077367 | 0.00077367 | 0.00077367 | 0.0 | 0.05 Other | | 0.1316 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48343 ave 48343 max 48343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48343 Ave neighs/atom = 416.75 Neighbor list builds = 134 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1475444 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1475444 -128.65193 -128.65193 114.91159 -32.803073 22.715132 354.8227 -128.65193 0 1475500 -128.65653 -128.65653 43.739442 29.068879 74.456888 27.69256 -128.65653 0 1475600 -128.65674 -128.65674 -0.41604599 -0.91774403 -2.1550464 1.8246525 -128.65674 0 1475700 -128.65675 -128.65675 0.042974942 0.25111222 -0.41153974 0.28935235 -128.65675 0 1475800 -128.65676 -128.65676 0.10192174 0.13626937 0.08317378 0.086322071 -128.65676 0 1475900 -128.65676 -128.65676 0.077717375 -0.091388936 0.058140687 0.26640037 -128.65676 0 1476000 -128.65676 -128.65676 0.017681195 0.16149586 -0.092604396 -0.015847879 -128.65676 0 1476100 -128.65676 -128.65676 0.042116083 0.028280626 0.045111365 0.052956259 -128.65676 0 1476200 -128.65676 -128.65676 0.0014903873 -0.073146622 0.059381124 0.01823666 -128.65676 0 1476300 -128.65676 -128.65676 0.0016587746 0.0014824336 0.0011150385 0.0023788518 -128.65676 0 1476400 -128.65676 -128.65676 0.00015946555 -0.0004937963 0.00051261171 0.00045958125 -128.65676 0 1476500 -128.65676 -128.65676 4.1162681e-09 4.0910865e-12 3.4806627e-08 -2.2461914e-08 -128.65676 0 1476600 -128.65676 -128.65676 1.2911846e-07 3.9987029e-08 2.2981888e-07 1.1754948e-07 -128.65676 0 1476700 -128.65676 -128.65676 1.9219461e-10 3.8515308e-11 2.6290514e-10 2.7516337e-10 -128.65676 0 Loop time of 3.97967 on 1 procs for 1256 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.651932479 -128.656755512 -128.656755512 Force two-norm initial, final = 1.02156 2.72052e-12 Force max component initial, final = 0.994411 7.71149e-13 Final line search alpha, max atom move = 1 7.71149e-13 Iterations, force evaluations = 1256 2512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0228 | 3.0228 | 3.0228 | 0.0 | 75.96 Neigh | 0.30201 | 0.30201 | 0.30201 | 0.0 | 7.59 Comm | 0.19977 | 0.19977 | 0.19977 | 0.0 | 5.02 Output | 0.00030136 | 0.00030136 | 0.00030136 | 0.0 | 0.01 Modify | 0.0014858 | 0.0014858 | 0.0014858 | 0.0 | 0.04 Other | | 0.4533 | | | 11.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48311 ave 48311 max 48311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48311 Ave neighs/atom = 416.474 Neighbor list builds = 146 Dangerous builds = 102 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1476700 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1476700 -128.60621 -128.60621 95.686906 -28.907838 18.836357 297.1322 -128.60621 0 1476800 -128.60953 -128.60953 7.254768 10.159571 -1.3303111 12.935045 -128.60953 0 1476900 -128.60957 -128.60957 -0.086641275 0.44569066 0.075147038 -0.78076152 -128.60957 0 1477000 -128.60957 -128.60957 -0.11880645 -0.11519657 -0.067154383 -0.17406838 -128.60957 0 1477100 -128.60957 -128.60957 -0.009653592 -0.020196072 0.0012421199 -0.010006824 -128.60957 0 1477200 -128.60957 -128.60957 0.0070986701 0.021789553 -0.015106312 0.01461277 -128.60957 0 1477300 -128.60957 -128.60957 0.016866469 0.073641315 -0.018745937 -0.0042959727 -128.60957 0 1477400 -128.60957 -128.60957 0.004542555 0.013086317 0.00030914686 0.00023220123 -128.60957 0 1477500 -128.60957 -128.60957 0.00031785943 0.00099674157 -0.00060624337 0.00056308008 -128.60957 0 1477581 -128.60957 -128.60957 -2.761645e-06 -0.00012288461 6.9967376e-05 4.4632296e-05 -128.60957 0 Loop time of 3.01289 on 1 procs for 881 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.606207025 -128.609566927 -128.609566927 Force two-norm initial, final = 0.85551 5.39948e-07 Force max component initial, final = 0.833048 3.44649e-07 Final line search alpha, max atom move = 1 3.44649e-07 Iterations, force evaluations = 881 1762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3372 | 2.3372 | 2.3372 | 0.0 | 77.58 Neigh | 0.29226 | 0.29226 | 0.29226 | 0.0 | 9.70 Comm | 0.12619 | 0.12619 | 0.12619 | 0.0 | 4.19 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.01 Modify | 0.001075 | 0.001075 | 0.001075 | 0.0 | 0.04 Other | | 0.2559 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7447 ave 7447 max 7447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48327 ave 48327 max 48327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48327 Ave neighs/atom = 416.612 Neighbor list builds = 127 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1477581 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1477581 -128.57046 -128.57046 74.155112 -23.564515 14.136765 231.89309 -128.57046 0 1477600 -128.57222 -128.57222 4.0425688 4.7717649 1.42102 5.9349215 -128.57222 0 1477700 -128.57253 -128.57253 2.4631014 2.4057233 5.276704 -0.29312302 -128.57253 0 1477800 -128.57254 -128.57254 0.41417591 0.956649 0.77346695 -0.48758823 -128.57254 0 1477900 -128.57254 -128.57254 0.31772479 -0.32443046 -0.05741928 1.3350241 -128.57254 0 1478000 -128.57254 -128.57254 0.02100922 0.14556007 0.013717728 -0.096250141 -128.57254 0 1478100 -128.57254 -128.57254 0.00074396791 -0.0058629357 0.0066509785 0.0014438609 -128.57254 0 1478193 -128.57254 -128.57254 -0.00020820729 -0.0057514087 0.0053383681 -0.00021158126 -128.57254 0 Loop time of 1.71158 on 1 procs for 612 steps with 116 atoms 65.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.570455371 -128.572542908 -128.572542908 Force two-norm initial, final = 0.667994 2.2682e-05 Force max component initial, final = 0.650354 1.61347e-05 Final line search alpha, max atom move = 1 1.61347e-05 Iterations, force evaluations = 612 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1982 | 1.1982 | 1.1982 | 0.0 | 70.00 Neigh | 0.27177 | 0.27177 | 0.27177 | 0.0 | 15.88 Comm | 0.055814 | 0.055814 | 0.055814 | 0.0 | 3.26 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.01 Modify | 0.00078368 | 0.00078368 | 0.00078368 | 0.0 | 0.05 Other | | 0.1849 | | | 10.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48287 ave 48287 max 48287 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48287 Ave neighs/atom = 416.267 Neighbor list builds = 98 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1478193 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1478193 -128.54449 -128.54449 52.873447 -19.396022 10.144941 167.87142 -128.54449 0 1478200 -128.54523 -128.54523 0.85926697 -8.0125682 -1.6740857 12.264455 -128.54523 0 1478300 -128.54559 -128.54559 0.77772897 0.054981818 -0.25398344 2.5321885 -128.54559 0 1478400 -128.5456 -128.5456 0.33205493 0.31588562 0.54225885 0.13802031 -128.5456 0 1478500 -128.5456 -128.5456 -0.00047804022 -0.0032843153 -0.0012551141 0.0031053087 -128.5456 0 1478600 -128.5456 -128.5456 -5.7182364e-06 1.6748942e-05 5.2561562e-05 -8.6465213e-05 -128.5456 0 1478667 -128.5456 -128.5456 4.3274032e-07 3.8694289e-06 2.5021362e-06 -5.0733441e-06 -128.5456 0 Loop time of 1.01484 on 1 procs for 474 steps with 116 atoms 87.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.544490837 -128.545602298 -128.545602298 Force two-norm initial, final = 0.484296 4.94935e-08 Force max component initial, final = 0.470924 1.42321e-08 Final line search alpha, max atom move = 1 1.42321e-08 Iterations, force evaluations = 474 948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76514 | 0.76514 | 0.76514 | 0.0 | 75.39 Neigh | 0.10712 | 0.10712 | 0.10712 | 0.0 | 10.56 Comm | 0.034614 | 0.034614 | 0.034614 | 0.0 | 3.41 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.01 Modify | 0.00063944 | 0.00063944 | 0.00063944 | 0.0 | 0.06 Other | | 0.1072 | | | 10.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48279 ave 48279 max 48279 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48279 Ave neighs/atom = 416.198 Neighbor list builds = 92 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1478667 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1478667 -128.52814 -128.52814 34.354557 -11.582453 7.230742 107.41538 -128.52814 0 1478700 -128.52855 -128.52855 -10.573083 3.5301165 -9.573955 -25.675409 -128.52855 0 1478800 -128.52859 -128.52859 0.34785758 0.99413002 0.14682724 -0.097384537 -128.52859 0 1478900 -128.52859 -128.52859 0.089002847 0.19665442 -0.044859637 0.11521376 -128.52859 0 1479000 -128.52859 -128.52859 0.12065639 0.13543087 0.32640867 -0.099870379 -128.52859 0 1479100 -128.52859 -128.52859 -0.03586021 -0.056109784 0.042294379 -0.093765223 -128.52859 0 1479142 -128.52859 -128.52859 0.011356399 0.0036555311 0.0038035592 0.026610107 -128.52859 0 Loop time of 1.31269 on 1 procs for 475 steps with 116 atoms 61.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.528139518 -128.528591424 -128.528591424 Force two-norm initial, final = 0.309583 7.93382e-05 Force max component initial, final = 0.301386 7.46627e-05 Final line search alpha, max atom move = 1 7.46627e-05 Iterations, force evaluations = 475 950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0694 | 1.0694 | 1.0694 | 0.0 | 81.47 Neigh | 0.076379 | 0.076379 | 0.076379 | 0.0 | 5.82 Comm | 0.046133 | 0.046133 | 0.046133 | 0.0 | 3.51 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.01 Modify | 0.0006032 | 0.0006032 | 0.0006032 | 0.0 | 0.05 Other | | 0.1201 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48303 ave 48303 max 48303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48303 Ave neighs/atom = 416.405 Neighbor list builds = 66 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1479142 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1479142 -128.52128 -128.52128 14.938301 -3.2753764 2.8339037 45.256377 -128.52128 0 1479200 -128.52136 -128.52136 1.3377225 1.7304108 2.7144406 -0.4316838 -128.52136 0 1479300 -128.52136 -128.52136 0.050675242 0.077139859 0.015836213 0.059049654 -128.52136 0 1479400 -128.52136 -128.52136 0.061083905 0.032577028 0.081044881 0.069629808 -128.52136 0 1479500 -128.52136 -128.52136 -0.027486126 -0.071429001 0.073809598 -0.084838975 -128.52136 0 1479600 -128.52136 -128.52136 -0.0033718136 0.0015749576 -0.00025985775 -0.011430541 -128.52136 0 1479700 -128.52136 -128.52136 -0.0032895599 -0.001820162 -0.00054004341 -0.0075084744 -128.52136 0 1479800 -128.52136 -128.52136 -0.0037525491 -0.00067364225 -0.010257031 -0.00032697388 -128.52136 0 1479900 -128.52136 -128.52136 -0.00030565388 -0.00030724733 -0.00029578082 -0.00031393349 -128.52136 0 1480000 -128.52136 -128.52136 1.6410828e-07 1.0679826e-06 -6.402478e-07 6.4590028e-08 -128.52136 0 1480085 -128.52136 -128.52136 2.4502252e-09 6.8504615e-09 -1.0363502e-08 1.0863716e-08 -128.52136 0 Loop time of 1.7414 on 1 procs for 943 steps with 116 atoms 73.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.521276122 -128.521358422 -128.521358422 Force two-norm initial, final = 0.130031 5.61136e-11 Force max component initial, final = 0.126996 3.04853e-11 Final line search alpha, max atom move = 1 3.04853e-11 Iterations, force evaluations = 943 1886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3956 | 1.3956 | 1.3956 | 0.0 | 80.14 Neigh | 0.070934 | 0.070934 | 0.070934 | 0.0 | 4.07 Comm | 0.060748 | 0.060748 | 0.060748 | 0.0 | 3.49 Output | 0.00020409 | 0.00020409 | 0.00020409 | 0.0 | 0.01 Modify | 0.0010755 | 0.0010755 | 0.0010755 | 0.0 | 0.06 Other | | 0.2129 | | | 12.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48263 ave 48263 max 48263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48263 Ave neighs/atom = 416.06 Neighbor list builds = 34 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1480085 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1480085 -128.52383 -128.52383 -5.0653304 1.1390417 -0.42724184 -15.907791 -128.52383 0 1480100 -128.52384 -128.52384 -0.28821521 -0.1476541 -0.54244165 -0.17454989 -128.52384 0 1480200 -128.52384 -128.52384 0.010321557 0.041568072 0.091301014 -0.10190442 -128.52384 0 1480300 -128.52384 -128.52384 0.00014368592 -0.00049639058 0.00042476976 0.00050267857 -128.52384 0 1480400 -128.52384 -128.52384 9.0441434e-06 3.7705212e-05 5.9810066e-06 -1.6553788e-05 -128.52384 0 1480500 -128.52384 -128.52384 -5.6095277e-10 3.1694366e-08 2.9750437e-08 -6.3127661e-08 -128.52384 0 1480510 -128.52384 -128.52384 -4.4033887e-09 -3.2961912e-08 3.5290651e-08 -1.5538906e-08 -128.52384 0 Loop time of 0.605246 on 1 procs for 425 steps with 116 atoms 92.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.523830732 -128.523840084 -128.523840084 Force two-norm initial, final = 0.0455239 1.46464e-10 Force max component initial, final = 0.0446422 9.90346e-11 Final line search alpha, max atom move = 1 9.90346e-11 Iterations, force evaluations = 425 850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51779 | 0.51779 | 0.51779 | 0.0 | 85.55 Neigh | 0.0075669 | 0.0075669 | 0.0075669 | 0.0 | 1.25 Comm | 0.019968 | 0.019968 | 0.019968 | 0.0 | 3.30 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.02 Modify | 0.00046253 | 0.00046253 | 0.00046253 | 0.0 | 0.08 Other | | 0.05931 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48311 ave 48311 max 48311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48311 Ave neighs/atom = 416.474 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1480510 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1480510 -128.53585 -128.53585 -22.360896 9.4798975 -4.3895356 -72.17305 -128.53585 0 1480600 -128.53607 -128.53607 0.40588797 3.5546038 -3.2637105 0.92677058 -128.53607 0 1480700 -128.53607 -128.53607 -0.15154471 0.092093275 -0.013215766 -0.53351163 -128.53607 0 1480800 -128.53607 -128.53607 -0.20497632 0.19920694 0.059277374 -0.87341327 -128.53607 0 1480900 -128.53607 -128.53607 -0.0019264701 0.0038019462 -0.0017431612 -0.0078381953 -128.53607 0 1481000 -128.53607 -128.53607 0.00045862224 -0.0034642615 0.0038034264 0.0010367019 -128.53607 0 1481100 -128.53607 -128.53607 7.3829618e-05 0.00011283674 0.00030144239 -0.00019279028 -128.53607 0 1481200 -128.53607 -128.53607 8.0829738e-05 0.00011360383 5.0086154e-05 7.8799232e-05 -128.53607 0 1481300 -128.53607 -128.53607 5.217792e-09 -7.2008408e-07 -9.0178805e-07 1.6375255e-06 -128.53607 0 1481400 -128.53607 -128.53607 -4.1008297e-09 -1.2978481e-09 -6.3602188e-09 -4.6444222e-09 -128.53607 0 1481403 -128.53607 -128.53607 -3.0830749e-09 -5.9382923e-09 -2.5496016e-09 -7.6133086e-10 -128.53607 0 Loop time of 1.99524 on 1 procs for 893 steps with 116 atoms 75.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.53585154 -128.536071639 -128.536071639 Force two-norm initial, final = 0.208616 2.0339e-11 Force max component initial, final = 0.202536 1.66628e-11 Final line search alpha, max atom move = 1 1.66628e-11 Iterations, force evaluations = 893 1786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5688 | 1.5688 | 1.5688 | 0.0 | 78.63 Neigh | 0.14114 | 0.14114 | 0.14114 | 0.0 | 7.07 Comm | 0.071811 | 0.071811 | 0.071811 | 0.0 | 3.60 Output | 0.00026035 | 0.00026035 | 0.00026035 | 0.0 | 0.01 Modify | 0.0011213 | 0.0011213 | 0.0011213 | 0.0 | 0.06 Other | | 0.2121 | | | 10.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48319 ave 48319 max 48319 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48319 Ave neighs/atom = 416.543 Neighbor list builds = 72 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1481403 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1481403 -128.55738 -128.55738 -40.685992 14.620277 -7.8127249 -128.86553 -128.55738 0 1481500 -128.55808 -128.55808 0.8165096 9.882953 -6.8711348 -0.56228939 -128.55808 0 1481600 -128.55809 -128.55809 0.053012652 0.80096261 -0.27634162 -0.36558304 -128.55809 0 1481700 -128.55809 -128.55809 0.13413445 0.21510223 0.1247609 0.062540212 -128.55809 0 1481800 -128.55809 -128.55809 -0.0069869904 0.0055097067 -0.0039935241 -0.022477154 -128.55809 0 1481816 -128.55809 -128.55809 -0.00041375891 -0.00071900107 0.0015664195 -0.0020886952 -128.55809 0 Loop time of 0.870351 on 1 procs for 413 steps with 116 atoms 91.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.557377344 -128.558089081 -128.558089081 Force two-norm initial, final = 0.37165 1.82873e-05 Force max component initial, final = 0.361599 5.86092e-06 Final line search alpha, max atom move = 1 5.86092e-06 Iterations, force evaluations = 413 826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62049 | 0.62049 | 0.62049 | 0.0 | 71.29 Neigh | 0.12416 | 0.12416 | 0.12416 | 0.0 | 14.27 Comm | 0.030629 | 0.030629 | 0.030629 | 0.0 | 3.52 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.01 Modify | 0.00051165 | 0.00051165 | 0.00051165 | 0.0 | 0.06 Other | | 0.09446 | | | 10.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48335 ave 48335 max 48335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48335 Ave neighs/atom = 416.681 Neighbor list builds = 80 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1481816 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1481816 -128.58859 -128.58859 -58.252398 19.373607 -10.747285 -183.38352 -128.58859 0 1481900 -128.59004 -128.59004 -7.8395923 1.5590956 -17.402196 -7.6756764 -128.59004 0 1482000 -128.59006 -128.59006 -0.16695752 0.11004873 -0.57272551 -0.038195773 -128.59006 0 1482100 -128.59006 -128.59006 -0.023610495 0.013161573 0.058816434 -0.14280949 -128.59006 0 1482200 -128.59006 -128.59006 -0.0088295518 -0.00032255389 -0.0024847396 -0.023681362 -128.59006 0 1482300 -128.59006 -128.59006 -4.4275244e-07 1.0971656e-06 -1.5698473e-07 -2.2684382e-06 -128.59006 0 1482345 -128.59006 -128.59006 9.2842115e-07 7.0383457e-07 1.0950234e-06 9.8640543e-07 -128.59006 0 Loop time of 1.30029 on 1 procs for 529 steps with 116 atoms 75.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.588589872 -128.590061517 -128.590061517 Force two-norm initial, final = 0.528396 6.01573e-09 Force max component initial, final = 0.514496 3.07154e-09 Final line search alpha, max atom move = 1 3.07154e-09 Iterations, force evaluations = 529 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0069 | 1.0069 | 1.0069 | 0.0 | 77.44 Neigh | 0.11333 | 0.11333 | 0.11333 | 0.0 | 8.72 Comm | 0.048109 | 0.048109 | 0.048109 | 0.0 | 3.70 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.01 Modify | 0.000669 | 0.000669 | 0.000669 | 0.0 | 0.05 Other | | 0.1311 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7447 ave 7447 max 7447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48343 ave 48343 max 48343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48343 Ave neighs/atom = 416.75 Neighbor list builds = 98 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1482345 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1482345 -128.62971 -128.62971 -77.230983 21.697589 -15.922951 -237.46759 -128.62971 0 1482400 -128.63212 -128.63212 1.0028358 -0.66083808 0.60059609 3.0687495 -128.63212 0 1482500 -128.63221 -128.63221 -1.0468224 1.6606616 -3.1724662 -1.6286626 -128.63221 0 1482600 -128.63221 -128.63221 -0.2318181 -0.45135446 0.1639533 -0.40805315 -128.63221 0 1482700 -128.63221 -128.63221 0.019344221 0.041266541 0.0084459306 0.0083201911 -128.63221 0 1482800 -128.63221 -128.63221 0.0018567301 0.019433892 -0.012965412 -0.00089829005 -128.63221 0 1482850 -128.63221 -128.63221 0.0048986783 0.0025562741 0.0041853981 0.0079543626 -128.63221 0 Loop time of 1.31086 on 1 procs for 505 steps with 116 atoms 74.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.629713953 -128.632212853 -128.632212853 Force two-norm initial, final = 0.683502 3.67923e-05 Force max component initial, final = 0.666083 2.23116e-05 Final line search alpha, max atom move = 1 2.23116e-05 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0048 | 1.0048 | 1.0048 | 0.0 | 76.65 Neigh | 0.14439 | 0.14439 | 0.14439 | 0.0 | 11.01 Comm | 0.049819 | 0.049819 | 0.049819 | 0.0 | 3.80 Output | 0.00013375 | 0.00013375 | 0.00013375 | 0.0 | 0.01 Modify | 0.00064373 | 0.00064373 | 0.00064373 | 0.0 | 0.05 Other | | 0.1111 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48391 ave 48391 max 48391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48391 Ave neighs/atom = 417.164 Neighbor list builds = 121 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1482850 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1482850 -128.68079 -128.68079 -93.553694 24.946374 -18.444635 -287.16282 -128.68079 0 1482900 -128.68438 -128.68438 -16.351439 -2.5246956 -46.908372 0.37875097 -128.68438 0 1483000 -128.68453 -128.68453 -0.3825758 3.1471952 0.26873026 -4.5636529 -128.68453 0 1483100 -128.68453 -128.68453 0.075864462 0.53928501 -0.17403878 -0.13765284 -128.68453 0 1483200 -128.68453 -128.68453 0.55435983 0.37627388 1.0294679 0.25733772 -128.68453 0 1483300 -128.68453 -128.68453 -0.0064869413 -0.0074836754 -0.0080490218 -0.0039281268 -128.68453 0 1483400 -128.68453 -128.68453 0.00035545795 0.0038963279 0.0017560126 -0.0045859667 -128.68453 0 1483500 -128.68453 -128.68453 3.9242724e-05 5.5007663e-05 1.6678725e-05 4.6041783e-05 -128.68453 0 1483600 -128.68453 -128.68453 -2.6079972e-06 -2.6311918e-06 -2.6418643e-06 -2.5509354e-06 -128.68453 0 1483697 -128.68453 -128.68453 -1.4841303e-09 1.0558342e-09 -3.3885681e-09 -2.1196568e-09 -128.68453 0 Loop time of 2.12638 on 1 procs for 847 steps with 116 atoms 68.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.680791397 -128.684527437 -128.684527437 Force two-norm initial, final = 0.826046 1.69915e-11 Force max component initial, final = 0.805236 9.49887e-12 Final line search alpha, max atom move = 1 9.49887e-12 Iterations, force evaluations = 847 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6646 | 1.6646 | 1.6646 | 0.0 | 78.28 Neigh | 0.16988 | 0.16988 | 0.16988 | 0.0 | 7.99 Comm | 0.07138 | 0.07138 | 0.07138 | 0.0 | 3.36 Output | 0.00019813 | 0.00019813 | 0.00019813 | 0.0 | 0.01 Modify | 0.0010836 | 0.0010836 | 0.0010836 | 0.0 | 0.05 Other | | 0.2192 | | | 10.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48430 ave 48430 max 48430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48430 Ave neighs/atom = 417.5 Neighbor list builds = 116 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1483697 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1483697 -128.74155 -128.74155 -106.99417 27.942386 -20.486475 -328.43843 -128.74155 0 1483700 -128.74192 -128.74192 35.169003 -91.974337 -11.842718 209.32406 -128.74192 0 1483800 -128.74656 -128.74656 -0.46652456 -0.24146812 -0.16653336 -0.99157218 -128.74656 0 1483900 -128.74658 -128.74658 -0.19750957 -0.14032126 -0.53468396 0.08247652 -128.74658 0 1484000 -128.74658 -128.74658 -0.064262975 0.070240437 1.6641699 -1.9271993 -128.74658 0 1484100 -128.74658 -128.74658 0.0080918977 0.032467387 0.0032170194 -0.011408713 -128.74658 0 1484200 -128.74658 -128.74658 0.0014148934 -0.0023704608 0.0022349019 0.0043802392 -128.74658 0 1484300 -128.74658 -128.74658 -0.00034068565 -0.00090304877 -0.00058081387 0.00046180569 -128.74658 0 1484400 -128.74658 -128.74658 -0.0012493488 -0.00070971316 -0.0015185648 -0.0015197683 -128.74658 0 1484500 -128.74658 -128.74658 -5.5747211e-06 -9.8565197e-06 -6.7397501e-06 -1.2789339e-07 -128.74658 0 1484600 -128.74658 -128.74658 -4.5450589e-09 -8.5222279e-09 -1.0137487e-08 5.0245377e-09 -128.74658 0 1484664 -128.74658 -128.74658 1.3465814e-09 -1.7425989e-09 3.9399063e-10 5.3883524e-09 -128.74658 0 Loop time of 2.57669 on 1 procs for 967 steps with 116 atoms 59.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.741546692 -128.746583528 -128.746583528 Force two-norm initial, final = 0.944792 1.70724e-11 Force max component initial, final = 0.920647 1.51044e-11 Final line search alpha, max atom move = 1 1.51044e-11 Iterations, force evaluations = 967 1934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9681 | 1.9681 | 1.9681 | 0.0 | 76.38 Neigh | 0.28872 | 0.28872 | 0.28872 | 0.0 | 11.21 Comm | 0.087003 | 0.087003 | 0.087003 | 0.0 | 3.38 Output | 0.00027037 | 0.00027037 | 0.00027037 | 0.0 | 0.01 Modify | 0.0011265 | 0.0011265 | 0.0011265 | 0.0 | 0.04 Other | | 0.2314 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48398 ave 48398 max 48398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48398 Ave neighs/atom = 417.224 Neighbor list builds = 127 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1484664 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1484664 -128.81077 -128.81077 -121.38788 26.542412 -23.897257 -366.80881 -128.81077 0 1484700 -128.81663 -128.81663 -20.440022 -1.1590657 -33.470294 -26.690707 -128.81663 0 1484800 -128.81707 -128.81707 -11.32725 -23.054064 -5.977347 -4.9503395 -128.81707 0 1484900 -128.81709 -128.81709 0.15134151 0.31825142 0.45906191 -0.32328882 -128.81709 0 1485000 -128.81709 -128.81709 0.18806716 0.25591668 0.48573381 -0.17744901 -128.81709 0 1485100 -128.81709 -128.81709 0.0045402601 -0.060961004 0.064069718 0.010512066 -128.81709 0 1485145 -128.81709 -128.81709 -0.0020731472 -0.0038414547 0.00047186013 -0.0028498471 -128.81709 0 Loop time of 1.19934 on 1 procs for 481 steps with 116 atoms 73.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.810774268 -128.817093914 -128.817093914 Force two-norm initial, final = 1.05392 1.79803e-05 Force max component initial, final = 1.02779 1.07578e-05 Final line search alpha, max atom move = 1 1.07578e-05 Iterations, force evaluations = 481 962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76826 | 0.76826 | 0.76826 | 0.0 | 64.06 Neigh | 0.27527 | 0.27527 | 0.27527 | 0.0 | 22.95 Comm | 0.05171 | 0.05171 | 0.05171 | 0.0 | 4.31 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.01 Modify | 0.00061297 | 0.00061297 | 0.00061297 | 0.0 | 0.05 Other | | 0.1034 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48422 ave 48422 max 48422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48422 Ave neighs/atom = 417.431 Neighbor list builds = 170 Dangerous builds = 129 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1485145 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1485145 -128.88613 -128.88613 -125.08422 26.241056 -22.201028 -379.29268 -128.88613 0 1485200 -128.89289 -128.89289 -2.4987693 -1.4958482 -3.3874161 -2.6130436 -128.89289 0 1485300 -128.89317 -128.89317 -1.9966184 1.0652834 -8.9914922 1.9363535 -128.89317 0 1485400 -128.8932 -128.8932 -0.29520591 -0.21217476 -0.69239339 0.018950429 -128.8932 0 1485500 -128.8932 -128.8932 0.0082805125 0.02513077 -0.023743813 0.02345458 -128.8932 0 1485600 -128.8932 -128.8932 0.0015439922 0.0039800918 -0.0019135323 0.002565417 -128.8932 0 1485700 -128.8932 -128.8932 -0.0045727028 -0.0021552346 -0.01465677 0.0030938961 -128.8932 0 1485800 -128.8932 -128.8932 -2.9543837e-06 -0.00026505579 0.00043645789 -0.00018026525 -128.8932 0 1485900 -128.8932 -128.8932 3.878357e-05 3.2214876e-05 -2.9729761e-05 0.0001138656 -128.8932 0 1486000 -128.8932 -128.8932 1.7230762e-08 5.3106242e-07 -6.3746475e-07 1.5809462e-07 -128.8932 0 1486068 -128.8932 -128.8932 6.6243692e-08 2.7689099e-08 1.1085386e-07 6.0188121e-08 -128.8932 0 Loop time of 2.80998 on 1 procs for 923 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.886128283 -128.893198117 -128.893198117 Force two-norm initial, final = 1.08988 3.61982e-10 Force max component initial, final = 1.06229 3.10346e-10 Final line search alpha, max atom move = 1 3.10346e-10 Iterations, force evaluations = 923 1846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1801 | 2.1801 | 2.1801 | 0.0 | 77.58 Neigh | 0.21081 | 0.21081 | 0.21081 | 0.0 | 7.50 Comm | 0.11698 | 0.11698 | 0.11698 | 0.0 | 4.16 Output | 0.00021815 | 0.00021815 | 0.00021815 | 0.0 | 0.01 Modify | 0.0010123 | 0.0010123 | 0.0010123 | 0.0 | 0.04 Other | | 0.3009 | | | 10.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48451 ave 48451 max 48451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48451 Ave neighs/atom = 417.681 Neighbor list builds = 145 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1486068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1486068 -128.96265 -128.96265 -123.89298 21.386533 -20.228428 -372.83704 -128.96265 0 1486100 -128.9689 -128.9689 4.4991087 1.3212311 5.9447767 6.2313183 -128.9689 0 1486200 -128.96953 -128.96953 3.6769398 0.56345117 6.7353679 3.7320004 -128.96953 0 1486300 -128.96957 -128.96957 -0.053685317 -0.034278055 0.033289052 -0.16006695 -128.96957 0 1486400 -128.96957 -128.96957 -0.015738935 -0.095689293 -0.04335669 0.091829178 -128.96957 0 1486500 -128.96957 -128.96957 -0.0052857426 -0.0012480151 -0.0019278552 -0.012681358 -128.96957 0 1486600 -128.96957 -128.96957 -0.00027256716 -0.0013398965 0.00064737951 -0.00012518448 -128.96957 0 1486635 -128.96957 -128.96957 2.1607154e-05 5.5121261e-05 3.7146892e-05 -2.744669e-05 -128.96957 0 Loop time of 1.85044 on 1 procs for 567 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.962650345 -128.969568182 -128.969568182 Force two-norm initial, final = 1.0704 4.0314e-07 Force max component initial, final = 1.04373 1.54219e-07 Final line search alpha, max atom move = 1 1.54219e-07 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3039 | 1.3039 | 1.3039 | 0.0 | 70.47 Neigh | 0.34731 | 0.34731 | 0.34731 | 0.0 | 18.77 Comm | 0.085494 | 0.085494 | 0.085494 | 0.0 | 4.62 Output | 0.00015044 | 0.00015044 | 0.00015044 | 0.0 | 0.01 Modify | 0.00062203 | 0.00062203 | 0.00062203 | 0.0 | 0.03 Other | | 0.1129 | | | 6.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48451 ave 48451 max 48451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48451 Ave neighs/atom = 417.681 Neighbor list builds = 160 Dangerous builds = 112 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1486635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1486635 -129.03215 -129.03215 -112.48438 10.89246 -17.760516 -330.5851 -129.03215 0 1486700 -129.03748 -129.03748 -3.5977799 0.87049938 -3.4495677 -8.2142713 -129.03748 0 1486800 -129.03761 -129.03761 0.16745122 0.82608338 -0.89919614 0.57546641 -129.03761 0 1486900 -129.03761 -129.03761 0.2521537 0.3608637 0.19946378 0.19613362 -129.03761 0 1487000 -129.03761 -129.03761 0.22851386 0.65362787 -0.96060453 0.99251824 -129.03761 0 1487100 -129.03761 -129.03761 -0.047925171 -0.048403496 0.056876293 -0.15224831 -129.03761 0 1487200 -129.03761 -129.03761 -0.044153255 -0.0342803 -0.053524456 -0.04465501 -129.03761 0 1487300 -129.03761 -129.03761 0.029814241 0.02175691 0.024023262 0.043662551 -129.03761 0 1487400 -129.03761 -129.03761 -0.00022931085 0.00084831051 -0.00045653239 -0.0010797107 -129.03761 0 1487500 -129.03761 -129.03761 -1.7621829e-07 7.2164309e-07 2.2027154e-06 -3.4530134e-06 -129.03761 0 1487600 -129.03761 -129.03761 6.2263095e-09 7.5281153e-09 5.0602859e-09 6.0905274e-09 -129.03761 0 1487620 -129.03761 -129.03761 -5.2141923e-09 3.0671839e-09 -5.8943611e-09 -1.28154e-08 -129.03761 0 Loop time of 2.88876 on 1 procs for 985 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.032152953 -129.037613022 -129.037613022 Force two-norm initial, final = 0.948007 4.38376e-11 Force max component initial, final = 0.925041 3.58627e-11 Final line search alpha, max atom move = 1 3.58627e-11 Iterations, force evaluations = 985 1970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2519 | 2.2519 | 2.2519 | 0.0 | 77.95 Neigh | 0.20497 | 0.20497 | 0.20497 | 0.0 | 7.10 Comm | 0.15124 | 0.15124 | 0.15124 | 0.0 | 5.24 Output | 0.00024652 | 0.00024652 | 0.00024652 | 0.0 | 0.01 Modify | 0.0010295 | 0.0010295 | 0.0010295 | 0.0 | 0.04 Other | | 0.2794 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48523 ave 48523 max 48523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48523 Ave neighs/atom = 418.302 Neighbor list builds = 126 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1487620 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1487620 -129.08341 -129.08341 -81.407678 0.90644856 -7.9291775 -237.20031 -129.08341 0 1487700 -129.08614 -129.08614 -0.44013742 -0.59208935 -1.6118802 0.88355725 -129.08614 0 1487800 -129.08618 -129.08618 -0.10397461 0.69139659 0.026920316 -1.0302407 -129.08618 0 1487900 -129.08618 -129.08618 0.068436432 0.41350473 -0.029986469 -0.17820897 -129.08618 0 1488000 -129.08618 -129.08618 -0.022178288 0.035434397 -0.02631808 -0.075651179 -129.08618 0 1488100 -129.08618 -129.08618 0.02357475 0.011568153 -0.11136354 0.17051964 -129.08618 0 1488200 -129.08618 -129.08618 0.0075568155 -0.0061335353 0.034442845 -0.0056388635 -129.08618 0 1488300 -129.08618 -129.08618 -0.13883433 -0.059600819 -0.17709094 -0.17981123 -129.08618 0 1488400 -129.08618 -129.08618 0.059963835 0.019242855 0.091008721 0.069639929 -129.08618 0 1488500 -129.08618 -129.08618 0.0010264134 2.9403754e-05 0.00068662202 0.0023632144 -129.08618 0 1488600 -129.08618 -129.08618 5.0107266e-05 3.6007332e-05 4.85859e-05 6.5728567e-05 -129.08618 0 1488700 -129.08618 -129.08618 -9.0067101e-08 3.8657365e-07 5.5249911e-07 -1.2092741e-06 -129.08618 0 1488784 -129.08618 -129.08618 -2.2382039e-08 -1.7918891e-08 -2.2817126e-08 -2.64101e-08 -129.08618 0 Loop time of 2.57531 on 1 procs for 1164 steps with 116 atoms 65.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.083414308 -129.086180535 -129.086180535 Force two-norm initial, final = 0.679384 1.09875e-10 Force max component initial, final = 0.663479 7.3877e-11 Final line search alpha, max atom move = 1 7.3877e-11 Iterations, force evaluations = 1164 2328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0142 | 2.0142 | 2.0142 | 0.0 | 78.21 Neigh | 0.20622 | 0.20622 | 0.20622 | 0.0 | 8.01 Comm | 0.063386 | 0.063386 | 0.063386 | 0.0 | 2.46 Output | 0.00028348 | 0.00028348 | 0.00028348 | 0.0 | 0.01 Modify | 0.0012896 | 0.0012896 | 0.0012896 | 0.0 | 0.05 Other | | 0.29 | | | 11.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48588 ave 48588 max 48588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48588 Ave neighs/atom = 418.862 Neighbor list builds = 106 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1488784 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1488784 -129.10461 -129.10461 -32.158175 -10.011986 6.9095844 -93.372122 -129.10461 0 1488800 -129.10495 -129.10495 -13.545391 -19.901141 -13.6684 -7.0666306 -129.10495 0 1488900 -129.10502 -129.10502 -0.2836417 -0.5769958 0.61685193 -0.89078122 -129.10502 0 1489000 -129.10503 -129.10503 -1.725354 -0.82391824 -2.3596699 -1.9924738 -129.10503 0 1489100 -129.10503 -129.10503 0.049940599 0.10735409 -0.024787118 0.067254826 -129.10503 0 1489200 -129.10503 -129.10503 0.0081629559 -0.038096557 0.022378247 0.040207177 -129.10503 0 1489300 -129.10503 -129.10503 0.00033605125 -0.0013864001 0.0026323627 -0.00023780879 -129.10503 0 1489400 -129.10503 -129.10503 0.00087972567 0.0050971527 -0.0085761724 0.0061181967 -129.10503 0 1489500 -129.10503 -129.10503 1.6245267e-05 -0.00057439901 0.00050780266 0.00011533216 -129.10503 0 1489600 -129.10503 -129.10503 -1.4029907e-06 1.4213719e-06 2.3690416e-06 -7.9993855e-06 -129.10503 0 1489654 -129.10503 -129.10503 -3.8769323e-08 -6.0361605e-08 -5.0121198e-09 -5.0934244e-08 -129.10503 0 Loop time of 1.3476 on 1 procs for 870 steps with 116 atoms 90.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.104608944 -129.105026657 -129.105026657 Force two-norm initial, final = 0.269539 2.23261e-10 Force max component initial, final = 0.261106 1.68776e-10 Final line search alpha, max atom move = 1 1.68776e-10 Iterations, force evaluations = 870 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0636 | 1.0636 | 1.0636 | 0.0 | 78.93 Neigh | 0.095731 | 0.095731 | 0.095731 | 0.0 | 7.10 Comm | 0.04936 | 0.04936 | 0.04936 | 0.0 | 3.66 Output | 0.00021434 | 0.00021434 | 0.00021434 | 0.0 | 0.02 Modify | 0.00089717 | 0.00089717 | 0.00089717 | 0.0 | 0.07 Other | | 0.1378 | | | 10.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48620 ave 48620 max 48620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48620 Ave neighs/atom = 419.138 Neighbor list builds = 104 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1489654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1489654 -129.09004 -129.09004 25.603114 -23.149067 22.893727 77.064682 -129.09004 0 1489700 -129.0903 -129.0903 -1.4144912 -1.0476215 -1.4376185 -1.7582337 -129.0903 0 1489800 -129.09031 -129.09031 0.085249817 0.18856866 0.17931709 -0.11213629 -129.09031 0 1489900 -129.09031 -129.09031 0.024681437 0.12295157 -0.081191289 0.032284027 -129.09031 0 1490000 -129.09031 -129.09031 -0.033987611 -0.075897377 -0.020781379 -0.0052840781 -129.09031 0 1490095 -129.09031 -129.09031 0.0039317946 0.00011789238 0.0092873408 0.0023901507 -129.09031 0 Loop time of 0.646648 on 1 procs for 441 steps with 116 atoms 94.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.090039972 -129.090313561 -129.090313561 Force two-norm initial, final = 0.238652 2.68365e-05 Force max component initial, final = 0.215482 2.59692e-05 Final line search alpha, max atom move = 1 2.59692e-05 Iterations, force evaluations = 441 882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51087 | 0.51087 | 0.51087 | 0.0 | 79.00 Neigh | 0.048518 | 0.048518 | 0.048518 | 0.0 | 7.50 Comm | 0.024004 | 0.024004 | 0.024004 | 0.0 | 3.71 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.01 Modify | 0.00045156 | 0.00045156 | 0.00045156 | 0.0 | 0.07 Other | | 0.06271 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48540 ave 48540 max 48540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48540 Ave neighs/atom = 418.448 Neighbor list builds = 52 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1490095 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1490095 -129.04478 -129.04478 77.067602 -37.400383 36.838391 231.7648 -129.04478 0 1490100 -129.04604 -129.04604 -302.91168 -393.21684 -296.30782 -219.21037 -129.04604 0 1490200 -129.04712 -129.04712 9.5039985 16.727564 2.5419665 9.242465 -129.04712 0 1490300 -129.04714 -129.04714 0.26064121 0.19320093 0.21803646 0.37068624 -129.04714 0 1490400 -129.04714 -129.04714 0.13656326 0.24838491 0.064070478 0.097234407 -129.04714 0 1490500 -129.04714 -129.04714 -0.0032408464 -0.013901991 -0.00031264549 0.0044920969 -129.04714 0 1490600 -129.04714 -129.04714 0.00011126695 -0.00050432212 -0.00025575246 0.0010938754 -129.04714 0 1490700 -129.04714 -129.04714 1.3178031e-05 2.8417544e-05 8.9910832e-06 2.1254663e-06 -129.04714 0 1490800 -129.04714 -129.04714 -3.2687668e-09 5.1946278e-09 -8.2085831e-09 -6.7923451e-09 -129.04714 0 1490900 -129.04714 -129.04714 -1.9200118e-10 -2.9734026e-09 3.004662e-10 2.0969329e-09 -129.04714 0 1490941 -129.04714 -129.04714 3.5824932e-10 -2.1795361e-10 -4.1737656e-10 1.7100781e-09 -129.04714 0 Loop time of 1.48351 on 1 procs for 846 steps with 116 atoms 85.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.044783345 -129.047139415 -129.047139415 Force two-norm initial, final = 0.679806 9.31606e-12 Force max component initial, final = 0.648092 4.78165e-12 Final line search alpha, max atom move = 1 4.78165e-12 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1879 | 1.1879 | 1.1879 | 0.0 | 80.07 Neigh | 0.11858 | 0.11858 | 0.11858 | 0.0 | 7.99 Comm | 0.048239 | 0.048239 | 0.048239 | 0.0 | 3.25 Output | 0.00025535 | 0.00025535 | 0.00025535 | 0.0 | 0.02 Modify | 0.00088096 | 0.00088096 | 0.00088096 | 0.0 | 0.06 Other | | 0.1276 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48476 ave 48476 max 48476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48476 Ave neighs/atom = 417.897 Neighbor list builds = 102 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1490941 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1490941 -128.98122 -128.98122 117.77658 -39.701895 46.45847 346.57317 -128.98122 0 1491000 -128.98591 -128.98591 1.1863036 2.3457858 -1.8414062 3.054531 -128.98591 0 1491100 -128.9861 -128.9861 1.0020749 0.59460099 1.4739372 0.9376865 -128.9861 0 1491200 -128.9861 -128.9861 -0.75856056 -0.46778401 -1.1327887 -0.67510898 -128.9861 0 1491300 -128.9861 -128.9861 0.018417438 0.03091575 0.010403458 0.013933106 -128.9861 0 1491400 -128.9861 -128.9861 -0.0016838778 0.0027588043 -0.00046839072 -0.007342047 -128.9861 0 1491500 -128.9861 -128.9861 0.00036604678 -0.0009905169 3.340854e-05 0.0020552487 -128.9861 0 1491600 -128.9861 -128.9861 -0.00062546723 -0.00027767428 -0.00073159683 -0.00086713058 -128.9861 0 1491700 -128.9861 -128.9861 -8.023694e-07 -2.4991186e-06 9.0357525e-07 -8.1156487e-07 -128.9861 0 1491760 -128.9861 -128.9861 -1.0891482e-08 -1.4434223e-08 -8.749126e-09 -9.4910967e-09 -128.9861 0 Loop time of 1.46148 on 1 procs for 819 steps with 116 atoms 85.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.98121633 -128.986100743 -128.986100743 Force two-norm initial, final = 1.00626 5.45868e-11 Force max component initial, final = 0.969351 4.03919e-11 Final line search alpha, max atom move = 1 4.03919e-11 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0693 | 1.0693 | 1.0693 | 0.0 | 73.17 Neigh | 0.18293 | 0.18293 | 0.18293 | 0.0 | 12.52 Comm | 0.063704 | 0.063704 | 0.063704 | 0.0 | 4.36 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.01 Modify | 0.00085926 | 0.00085926 | 0.00085926 | 0.0 | 0.06 Other | | 0.1445 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48444 ave 48444 max 48444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48444 Ave neighs/atom = 417.621 Neighbor list builds = 147 Dangerous builds = 100 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1491760 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1491760 -128.91173 -128.91173 132.5 -44.242412 47.525155 394.21727 -128.91173 0 1491800 -128.91752 -128.91752 -29.502949 -26.176546 -8.2291606 -54.103141 -128.91752 0 1491900 -128.91791 -128.91791 -1.2468006 -1.460265 -0.8413286 -1.4388082 -128.91791 0 1492000 -128.91793 -128.91793 -0.09355057 0.030531823 -0.19592502 -0.11525851 -128.91793 0 1492100 -128.91793 -128.91793 -0.045567378 0.082746323 -0.073220902 -0.14622756 -128.91793 0 1492200 -128.91793 -128.91793 0.018156528 -0.14232607 0.25510098 -0.058305329 -128.91793 0 1492300 -128.91793 -128.91793 0.0039189735 0.014937988 0.0026589633 -0.0058400312 -128.91793 0 1492400 -128.91793 -128.91793 0.031388192 0.045620422 0.030450442 0.018093714 -128.91793 0 1492500 -128.91793 -128.91793 -2.149623e-05 0.00011853317 -0.0001536454 -2.9376459e-05 -128.91793 0 1492600 -128.91793 -128.91793 1.159977e-07 7.4784594e-07 1.7585566e-06 -2.1584095e-06 -128.91793 0 1492690 -128.91793 -128.91793 2.024919e-09 1.0584316e-08 -4.9304636e-09 4.2090407e-10 -128.91793 0 Loop time of 1.75721 on 1 procs for 930 steps with 116 atoms 78.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.911733638 -128.917925507 -128.917925507 Force two-norm initial, final = 1.14274 1.43132e-10 Force max component initial, final = 1.10298 3.08975e-11 Final line search alpha, max atom move = 1 3.08975e-11 Iterations, force evaluations = 930 1860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4148 | 1.4148 | 1.4148 | 0.0 | 80.52 Neigh | 0.13875 | 0.13875 | 0.13875 | 0.0 | 7.90 Comm | 0.052894 | 0.052894 | 0.052894 | 0.0 | 3.01 Output | 0.00022507 | 0.00022507 | 0.00022507 | 0.0 | 0.01 Modify | 0.00098801 | 0.00098801 | 0.00098801 | 0.0 | 0.06 Other | | 0.1495 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48408 ave 48408 max 48408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48408 Ave neighs/atom = 417.31 Neighbor list builds = 120 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1492690 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1492690 -128.96046 -128.96046 -77.696375 -15.851118 9.6233898 -226.8614 -128.96046 0 1492700 -128.96219 -128.96219 -89.427533 -19.059478 -13.429045 -235.79408 -128.96219 0 1492800 -128.96283 -128.96283 -1.6560352 0.56779246 -4.3185903 -1.2173077 -128.96283 0 1492900 -128.96289 -128.96289 0.24771125 -0.23909583 0.39508985 0.58713973 -128.96289 0 1493000 -128.96289 -128.96289 -0.027284556 -0.13078308 0.034235496 0.014693914 -128.96289 0 1493100 -128.96289 -128.96289 -0.06644167 0.024856406 -0.23691508 0.012733662 -128.96289 0 1493200 -128.96289 -128.96289 -0.02491062 -0.0098813906 -0.086095552 0.021245083 -128.96289 0 1493300 -128.96289 -128.96289 0.0072534168 0.037567351 0.012434587 -0.028241688 -128.96289 0 1493400 -128.96289 -128.96289 -0.025484387 -0.022667872 -0.027328398 -0.026456891 -128.96289 0 1493500 -128.96289 -128.96289 0.00084395913 -0.0042104883 1.3371592e-05 0.0067289941 -128.96289 0 1493559 -128.96289 -128.96289 0.00086220185 0.00096055177 4.2135573e-05 0.0015839182 -128.96289 0 Loop time of 1.86758 on 1 procs for 869 steps with 116 atoms 84.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.960459049 -128.962886575 -128.962886575 Force two-norm initial, final = 0.651354 6.24584e-06 Force max component initial, final = 0.634985 4.43353e-06 Final line search alpha, max atom move = 1 4.43353e-06 Iterations, force evaluations = 869 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3267 | 1.3267 | 1.3267 | 0.0 | 71.04 Neigh | 0.31519 | 0.31519 | 0.31519 | 0.0 | 16.88 Comm | 0.060778 | 0.060778 | 0.060778 | 0.0 | 3.25 Output | 0.00024867 | 0.00024867 | 0.00024867 | 0.0 | 0.01 Modify | 0.0010817 | 0.0010817 | 0.0010817 | 0.0 | 0.06 Other | | 0.1636 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48424 ave 48424 max 48424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48424 Ave neighs/atom = 417.448 Neighbor list builds = 147 Dangerous builds = 106 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1493559 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1493559 -128.89209 -128.89209 126.16727 -50.711123 53.343873 375.86906 -128.89209 0 1493600 -128.89733 -128.89733 0.27968563 -3.2492119 20.531304 -16.443036 -128.89733 0 1493700 -128.89772 -128.89772 0.072013654 2.6001416 -1.7695663 -0.61453431 -128.89772 0 1493800 -128.89773 -128.89773 -0.56189672 -0.65175303 -0.38323989 -0.65069724 -128.89773 0 1493900 -128.89773 -128.89773 -0.038724871 -0.01480087 -0.23720792 0.13583417 -128.89773 0 1494000 -128.89773 -128.89773 -0.024054246 0.0002311456 -0.0035400548 -0.06885383 -128.89773 0 1494100 -128.89773 -128.89773 -0.043095442 -0.0867253 0.017999397 -0.060560423 -128.89773 0 1494117 -128.89773 -128.89773 0.0063805461 0.0013520946 0.01374973 0.004039814 -128.89773 0 Loop time of 1.68914 on 1 procs for 558 steps with 116 atoms 57.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.892087415 -128.897732839 -128.897732839 Force two-norm initial, final = 1.09538 5.31996e-05 Force max component initial, final = 1.05178 3.84871e-05 Final line search alpha, max atom move = 1 3.84871e-05 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1806 | 1.1806 | 1.1806 | 0.0 | 69.90 Neigh | 0.31459 | 0.31459 | 0.31459 | 0.0 | 18.62 Comm | 0.064391 | 0.064391 | 0.064391 | 0.0 | 3.81 Output | 0.00014234 | 0.00014234 | 0.00014234 | 0.0 | 0.01 Modify | 0.00063324 | 0.00063324 | 0.00063324 | 0.0 | 0.04 Other | | 0.1287 | | | 7.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48416 ave 48416 max 48416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48416 Ave neighs/atom = 417.379 Neighbor list builds = 139 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1494117 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1494117 -128.83193 -128.83193 121.65391 -43.935852 47.48446 361.41311 -128.83193 0 1494200 -128.83689 -128.83689 -0.9096796 -0.82034005 -0.4347045 -1.4739943 -128.83689 0 1494300 -128.83698 -128.83698 1.4427929 1.8503256 -0.4828601 2.9609133 -128.83698 0 1494400 -128.83698 -128.83698 -0.090805286 -0.070986089 -0.13883902 -0.06259075 -128.83698 0 1494500 -128.83698 -128.83698 -0.017349576 -0.050074165 0.092394933 -0.094369497 -128.83698 0 1494600 -128.83698 -128.83698 -0.00034686106 0.00054224772 -0.00068895136 -0.00089387955 -128.83698 0 1494672 -128.83698 -128.83698 -0.00029103443 -0.00083864309 -0.00037366186 0.00033920166 -128.83698 0 Loop time of 1.57085 on 1 procs for 555 steps with 116 atoms 59.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.831926405 -128.836976529 -128.836976529 Force two-norm initial, final = 1.04946 2.74455e-06 Force max component initial, final = 1.01171 2.34871e-06 Final line search alpha, max atom move = 1 2.34871e-06 Iterations, force evaluations = 555 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2115 | 1.2115 | 1.2115 | 0.0 | 77.12 Neigh | 0.17977 | 0.17977 | 0.17977 | 0.0 | 11.44 Comm | 0.052807 | 0.052807 | 0.052807 | 0.0 | 3.36 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.01 Modify | 0.00065827 | 0.00065827 | 0.00065827 | 0.0 | 0.04 Other | | 0.126 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48392 ave 48392 max 48392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48392 Ave neighs/atom = 417.172 Neighbor list builds = 114 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1494672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1494672 -128.78001 -128.78001 103.83815 -41.397538 39.440755 313.47124 -128.78001 0 1494700 -128.78352 -128.78352 22.910621 -4.0125093 25.313718 47.430654 -128.78352 0 1494800 -128.78386 -128.78386 -3.5231697 -5.7399489 -1.2290832 -3.600477 -128.78386 0 1494900 -128.78388 -128.78388 -0.15987649 -0.16232145 -0.19295002 -0.12435799 -128.78388 0 1495000 -128.78388 -128.78388 0.00022507402 -0.00052343063 -0.0023038794 0.0035025321 -128.78388 0 1495100 -128.78388 -128.78388 -0.00086835753 -0.0011668579 -0.00071431338 -0.00072390134 -128.78388 0 Loop time of 0.854837 on 1 procs for 428 steps with 116 atoms 97.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.780006216 -128.78388143 -128.78388143 Force two-norm initial, final = 0.91123 4.47816e-06 Force max component initial, final = 0.877831 3.26892e-06 Final line search alpha, max atom move = 1 3.26892e-06 Iterations, force evaluations = 428 856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59765 | 0.59765 | 0.59765 | 0.0 | 69.91 Neigh | 0.13426 | 0.13426 | 0.13426 | 0.0 | 15.71 Comm | 0.034758 | 0.034758 | 0.034758 | 0.0 | 4.07 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.01 Modify | 0.0005455 | 0.0005455 | 0.0005455 | 0.0 | 0.06 Other | | 0.08751 | | | 10.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48295 ave 48295 max 48295 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48295 Ave neighs/atom = 416.336 Neighbor list builds = 114 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1495100 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1495100 -128.73751 -128.73751 86.845399 -31.452952 32.190571 259.79858 -128.73751 0 1495200 -128.74014 -128.74014 4.6672626 15.34515 -11.894142 10.55078 -128.74014 0 1495300 -128.74018 -128.74018 0.10172495 0.65781623 0.083663109 -0.43630449 -128.74018 0 1495400 -128.74018 -128.74018 0.34023548 0.39962132 0.082960701 0.53812442 -128.74018 0 1495500 -128.74018 -128.74018 0.0014834796 -0.0051280402 0.0021966139 0.007381865 -128.74018 0 1495600 -128.74018 -128.74018 -0.0015506577 -0.0015193567 -0.0020215667 -0.0011110496 -128.74018 0 1495700 -128.74018 -128.74018 -8.159325e-05 -8.5541921e-05 -0.00011335601 -4.5881814e-05 -128.74018 0 1495759 -128.74018 -128.74018 1.8694701e-07 -2.0529703e-06 2.079921e-06 5.3389029e-07 -128.74018 0 Loop time of 2.00676 on 1 procs for 659 steps with 116 atoms 52.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.737514588 -128.740183685 -128.740183685 Force two-norm initial, final = 0.753995 8.44344e-09 Force max component initial, final = 0.727768 5.82791e-09 Final line search alpha, max atom move = 1 5.82791e-09 Iterations, force evaluations = 659 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5646 | 1.5646 | 1.5646 | 0.0 | 77.97 Neigh | 0.19359 | 0.19359 | 0.19359 | 0.0 | 9.65 Comm | 0.057347 | 0.057347 | 0.057347 | 0.0 | 2.86 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.01 Modify | 0.00076342 | 0.00076342 | 0.00076342 | 0.0 | 0.04 Other | | 0.1903 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48319 ave 48319 max 48319 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48319 Ave neighs/atom = 416.543 Neighbor list builds = 116 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1495759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1495759 -128.70496 -128.70496 65.680265 -26.163009 23.846474 199.35733 -128.70496 0 1495800 -128.70645 -128.70645 1.7445497 0.75555847 4.3523084 0.12578226 -128.70645 0 1495900 -128.70655 -128.70655 -0.34356622 -0.55040849 -0.092885924 -0.38740423 -128.70655 0 1496000 -128.70655 -128.70655 -0.0060110155 0.010395718 -0.0062531742 -0.022175591 -128.70655 0 1496100 -128.70655 -128.70655 -0.022694613 -0.0018362861 -0.06122815 -0.0050194049 -128.70655 0 1496200 -128.70655 -128.70655 -0.017220417 -0.00030304588 -0.024387213 -0.026970992 -128.70655 0 1496300 -128.70655 -128.70655 -2.3616389e-05 -0.00085697549 0.00023626287 0.00054986346 -128.70655 0 1496333 -128.70655 -128.70655 9.9634695e-06 -8.8058755e-05 3.6458738e-05 8.1490426e-05 -128.70655 0 Loop time of 1.74575 on 1 procs for 574 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.704958976 -128.706547792 -128.706547792 Force two-norm initial, final = 0.579012 3.82663e-07 Force max component initial, final = 0.558613 2.46809e-07 Final line search alpha, max atom move = 1 2.46809e-07 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3917 | 1.3917 | 1.3917 | 0.0 | 79.72 Neigh | 0.14773 | 0.14773 | 0.14773 | 0.0 | 8.46 Comm | 0.032938 | 0.032938 | 0.032938 | 0.0 | 1.89 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.01 Modify | 0.0006156 | 0.0006156 | 0.0006156 | 0.0 | 0.04 Other | | 0.1726 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48359 ave 48359 max 48359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48359 Ave neighs/atom = 416.888 Neighbor list builds = 82 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1496333 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1496333 -128.6825 -128.6825 45.173929 -19.681258 16.66466 138.53838 -128.6825 0 1496400 -128.68325 -128.68325 4.9832513 4.6652502 5.3238035 4.9607002 -128.68325 0 1496500 -128.68327 -128.68327 0.4675681 0.70904326 0.58149827 0.11216277 -128.68327 0 1496600 -128.68327 -128.68327 -0.10366493 0.067298425 0.29032164 -0.66861487 -128.68327 0 1496700 -128.68327 -128.68327 -0.0087743014 -0.014628557 -0.012221818 0.00052747086 -128.68327 0 1496800 -128.68327 -128.68327 -0.031225759 -0.072494338 0.014736574 -0.035919511 -128.68327 0 1496900 -128.68327 -128.68327 0.0055342601 0.036387297 -0.047380673 0.027596157 -128.68327 0 1497000 -128.68327 -128.68327 0.01071167 0.014682447 0.0063931054 0.011059456 -128.68327 0 1497100 -128.68327 -128.68327 0.0046144493 0.0036197202 0.0046114094 0.0056122182 -128.68327 0 1497200 -128.68327 -128.68327 0.00076719985 0.0011513996 0.00074976835 0.00040043159 -128.68327 0 1497300 -128.68327 -128.68327 2.0094142e-05 1.261301e-05 2.1217519e-05 2.6451897e-05 -128.68327 0 1497385 -128.68327 -128.68327 -1.9242768e-06 -5.3174671e-06 -2.2542733e-06 1.7989101e-06 -128.68327 0 Loop time of 3.05432 on 1 procs for 1052 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.682502813 -128.683270938 -128.683270938 Force two-norm initial, final = 0.402834 1.78178e-08 Force max component initial, final = 0.388279 1.49058e-08 Final line search alpha, max atom move = 1 1.49058e-08 Iterations, force evaluations = 1052 2104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4587 | 2.4587 | 2.4587 | 0.0 | 80.50 Neigh | 0.1589 | 0.1589 | 0.1589 | 0.0 | 5.20 Comm | 0.14805 | 0.14805 | 0.14805 | 0.0 | 4.85 Output | 0.00025392 | 0.00025392 | 0.00025392 | 0.0 | 0.01 Modify | 0.0011725 | 0.0011725 | 0.0011725 | 0.0 | 0.04 Other | | 0.2873 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48351 ave 48351 max 48351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48351 Ave neighs/atom = 416.819 Neighbor list builds = 76 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1497385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1497385 -128.67019 -128.67019 27.756278 -7.2750393 10.237021 80.306852 -128.67019 0 1497400 -128.67038 -128.67038 -6.4883635 -13.215418 -13.5832 7.3335282 -128.67038 0 1497500 -128.67043 -128.67043 -4.0692878 -7.660735 -3.8104252 -0.7367033 -128.67043 0 1497600 -128.67044 -128.67044 0.014205343 0.018253732 0.021940806 0.0024214911 -128.67044 0 1497700 -128.67044 -128.67044 -0.013743072 -0.014021253 -0.0018838341 -0.025324129 -128.67044 0 1497800 -128.67044 -128.67044 0.0089421409 0.0093928529 0.0085227612 0.0089108086 -128.67044 0 1497900 -128.67044 -128.67044 -2.1438619e-08 1.7143217e-07 -1.4785569e-07 -8.7892343e-08 -128.67044 0 1497944 -128.67044 -128.67044 7.304937e-06 6.4345778e-06 6.0372486e-06 9.4429847e-06 -128.67044 0 Loop time of 1.3261 on 1 procs for 559 steps with 116 atoms 64.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.670191131 -128.670435848 -128.670435848 Force two-norm initial, final = 0.232009 3.62594e-08 Force max component initial, final = 0.22511 2.64698e-08 Final line search alpha, max atom move = 1 2.64698e-08 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0336 | 1.0336 | 1.0336 | 0.0 | 77.94 Neigh | 0.084236 | 0.084236 | 0.084236 | 0.0 | 6.35 Comm | 0.062792 | 0.062792 | 0.062792 | 0.0 | 4.74 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.01 Modify | 0.00062203 | 0.00062203 | 0.00062203 | 0.0 | 0.05 Other | | 0.1447 | | | 10.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48359 ave 48359 max 48359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48359 Ave neighs/atom = 416.888 Neighbor list builds = 66 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1497944 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1497944 -128.66798 -128.66798 3.2801949 -3.4799567 0.42936658 12.891175 -128.66798 0 1498000 -128.66799 -128.66799 0.12548921 0.11699931 0.12371024 0.1357581 -128.66799 0 1498100 -128.66799 -128.66799 0.0049602509 0.056530539 -0.01775418 -0.023895607 -128.66799 0 1498200 -128.66799 -128.66799 0.005381733 0.00079056252 0.012575641 0.0027789957 -128.66799 0 1498233 -128.66799 -128.66799 -0.00048107621 -0.000272867 -0.00038539016 -0.00078497148 -128.66799 0 Loop time of 0.825432 on 1 procs for 289 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.667979094 -128.667987308 -128.667987308 Force two-norm initial, final = 0.0383577 3.62581e-06 Force max component initial, final = 0.0361389 2.20057e-06 Final line search alpha, max atom move = 1 2.20057e-06 Iterations, force evaluations = 289 578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68136 | 0.68136 | 0.68136 | 0.0 | 82.55 Neigh | 0.0032997 | 0.0032997 | 0.0032997 | 0.0 | 0.40 Comm | 0.014577 | 0.014577 | 0.014577 | 0.0 | 1.77 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.01 Modify | 0.000319 | 0.000319 | 0.000319 | 0.0 | 0.04 Other | | 0.1258 | | | 15.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48343 ave 48343 max 48343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48343 Ave neighs/atom = 416.75 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1498233 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1498233 -128.67584 -128.67584 -15.473228 5.5616104 -5.5423882 -46.438905 -128.67584 0 1498300 -128.67593 -128.67593 -0.24593983 -0.46662812 -0.3188436 0.04765222 -128.67593 0 1498400 -128.67593 -128.67593 0.042066608 0.023656243 0.065205648 0.037337932 -128.67593 0 1498500 -128.67593 -128.67593 -0.0016222416 0.0037380485 -0.00046041409 -0.0081443594 -128.67593 0 1498600 -128.67593 -128.67593 0.008894919 0.0074814006 0.0091760419 0.010027314 -128.67593 0 1498700 -128.67593 -128.67593 -0.00019775455 0.00014846584 -0.0005799558 -0.0001617737 -128.67593 0 1498731 -128.67593 -128.67593 2.2553555e-05 0.00037987199 -0.00028869927 -2.3512053e-05 -128.67593 0 Loop time of 1.44199 on 1 procs for 498 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.675844049 -128.675931187 -128.675931187 Force two-norm initial, final = 0.13451 1.79466e-06 Force max component initial, final = 0.130188 1.06488e-06 Final line search alpha, max atom move = 1 1.06488e-06 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.211 | 1.211 | 1.211 | 0.0 | 83.98 Neigh | 0.079688 | 0.079688 | 0.079688 | 0.0 | 5.53 Comm | 0.034476 | 0.034476 | 0.034476 | 0.0 | 2.39 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.01 Modify | 0.0005455 | 0.0005455 | 0.0005455 | 0.0 | 0.04 Other | | 0.1162 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48359 ave 48359 max 48359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48359 Ave neighs/atom = 416.888 Neighbor list builds = 42 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1498731 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1498731 -128.69382 -128.69382 -34.039041 15.889576 -12.297598 -105.7091 -128.69382 0 1498800 -128.69427 -128.69427 0.5052278 0.046316699 1.05834 0.4110267 -128.69427 0 1498900 -128.69428 -128.69428 1.1478556 1.6532764 0.89981106 0.89047932 -128.69428 0 1499000 -128.69428 -128.69428 0.00071774022 0.0046826036 -0.0015393092 -0.00099007371 -128.69428 0 1499100 -128.69428 -128.69428 0.0040048462 0.0031752509 0.0072845721 0.0015547155 -128.69428 0 1499200 -128.69428 -128.69428 1.2006307e-05 -8.4968003e-05 -2.1260567e-05 0.00014224749 -128.69428 0 1499219 -128.69428 -128.69428 -2.2021389e-05 -2.7009705e-05 -2.0903542e-05 -1.8150922e-05 -128.69428 0 Loop time of 1.4158 on 1 procs for 488 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.693817556 -128.694277539 -128.694277539 Force two-norm initial, final = 0.307297 1.13119e-07 Force max component initial, final = 0.296331 7.57046e-08 Final line search alpha, max atom move = 1 7.57046e-08 Iterations, force evaluations = 488 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1353 | 1.1353 | 1.1353 | 0.0 | 80.19 Neigh | 0.083066 | 0.083066 | 0.083066 | 0.0 | 5.87 Comm | 0.04568 | 0.04568 | 0.04568 | 0.0 | 3.23 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.01 Modify | 0.00051212 | 0.00051212 | 0.00051212 | 0.0 | 0.04 Other | | 0.1511 | | | 10.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48429 ave 48429 max 48429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48429 Ave neighs/atom = 417.491 Neighbor list builds = 52 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1499219 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1499219 -128.72189 -128.72189 -51.910765 20.368459 -18.402099 -157.69865 -128.72189 0 1499300 -128.72296 -128.72296 -0.49150963 -0.92869414 -1.3996508 0.85381602 -128.72296 0 1499400 -128.72298 -128.72298 0.55236933 1.0838971 0.24186319 0.3313477 -128.72298 0 1499500 -128.72298 -128.72298 0.019145277 0.01487295 0.033392694 0.0091701882 -128.72298 0 1499600 -128.72298 -128.72298 -0.26199697 -0.19268723 -0.30518392 -0.28811974 -128.72298 0 1499700 -128.72298 -128.72298 -0.00021114522 0.0028020321 -0.0015005976 -0.0019348702 -128.72298 0 1499800 -128.72298 -128.72298 -0.00053429616 8.4412781e-05 -0.00052257658 -0.0011647247 -128.72298 0 1499840 -128.72298 -128.72298 -3.3953782e-05 -8.9786686e-06 -6.6472836e-05 -2.6409842e-05 -128.72298 0 Loop time of 1.81005 on 1 procs for 621 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.721888034 -128.722984116 -128.722984116 Force two-norm initial, final = 0.457727 3.08502e-07 Force max component initial, final = 0.442017 1.86286e-07 Final line search alpha, max atom move = 1 1.86286e-07 Iterations, force evaluations = 621 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4029 | 1.4029 | 1.4029 | 0.0 | 77.51 Neigh | 0.1302 | 0.1302 | 0.1302 | 0.0 | 7.19 Comm | 0.033744 | 0.033744 | 0.033744 | 0.0 | 1.86 Output | 0.0001514 | 0.0001514 | 0.0001514 | 0.0 | 0.01 Modify | 0.00067282 | 0.00067282 | 0.00067282 | 0.0 | 0.04 Other | | 0.2424 | | | 13.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48453 ave 48453 max 48453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48453 Ave neighs/atom = 417.698 Neighbor list builds = 84 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1499840 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1499840 -128.75994 -128.75994 -69.554329 25.739918 -24.960165 -209.44274 -128.75994 0 1499900 -128.76183 -128.76183 3.1403106 6.1074119 0.52265313 2.7908669 -128.76183 0 1500000 -128.76192 -128.76192 0.08517171 -0.11038305 0.21076705 0.15513112 -128.76192 0 1500100 -128.76192 -128.76192 0.051083031 0.055425871 0.049683441 0.048139782 -128.76192 0 1500200 -128.76192 -128.76192 -0.0012871087 0.021145299 -0.030887504 0.0058808793 -128.76192 0 1500300 -128.76192 -128.76192 0.00050281259 0.00037449597 0.00055584312 0.00057809867 -128.76192 0 1500400 -128.76192 -128.76192 1.198877e-06 6.4520829e-06 -6.3453528e-06 3.4899009e-06 -128.76192 0 1500500 -128.76192 -128.76192 -7.4837008e-10 -1.9194037e-08 -9.3517352e-09 2.6300662e-08 -128.76192 0 1500522 -128.76192 -128.76192 -1.0807761e-09 -3.1841655e-09 -2.9775592e-09 2.9193963e-09 -128.76192 0 Loop time of 2.07477 on 1 procs for 682 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.759938796 -128.761919993 -128.761919993 Force two-norm initial, final = 0.60767 2.39931e-11 Force max component initial, final = 0.586941 8.92069e-12 Final line search alpha, max atom move = 1 8.92069e-12 Iterations, force evaluations = 682 1364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5804 | 1.5804 | 1.5804 | 0.0 | 76.17 Neigh | 0.22019 | 0.22019 | 0.22019 | 0.0 | 10.61 Comm | 0.07199 | 0.07199 | 0.07199 | 0.0 | 3.47 Output | 0.00018883 | 0.00018883 | 0.00018883 | 0.0 | 0.01 Modify | 0.00073528 | 0.00073528 | 0.00073528 | 0.0 | 0.04 Other | | 0.2013 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48469 ave 48469 max 48469 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48469 Ave neighs/atom = 417.836 Neighbor list builds = 118 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1500522 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1500522 -128.80767 -128.80767 -84.239263 32.104458 -30.173301 -254.64895 -128.80767 0 1500600 -128.8106 -128.8106 -1.1528749 2.0215868 -0.12791515 -5.3522964 -128.8106 0 1500700 -128.81068 -128.81068 0.39020265 0.42918417 0.3532549 0.38816888 -128.81068 0 1500800 -128.81068 -128.81068 0.04794985 -0.12329474 -0.29521938 0.56236367 -128.81068 0 1500900 -128.81068 -128.81068 -0.063333679 -0.10031415 -0.18777007 0.098083176 -128.81068 0 1501000 -128.81068 -128.81068 -0.0061798691 0.028920238 -0.01518006 -0.032279785 -128.81068 0 1501100 -128.81068 -128.81068 0.0060005362 0.013097433 0.0037418041 0.0011623717 -128.81068 0 1501200 -128.81068 -128.81068 0.00071772846 0.0003897151 0.0027951355 -0.0010316652 -128.81068 0 1501300 -128.81068 -128.81068 -2.0708824e-06 -5.6895146e-05 -8.3325203e-06 5.9015019e-05 -128.81068 0 1501400 -128.81068 -128.81068 -3.6003051e-07 -1.4574498e-07 -2.0377606e-07 -7.305705e-07 -128.81068 0 1501500 -128.81068 -128.81068 -2.0275005e-08 -2.1139453e-08 -2.2662741e-08 -1.702282e-08 -128.81068 0 1501600 -128.81068 -128.81068 4.6369492e-10 -3.8687172e-10 4.8992203e-09 -3.1212638e-09 -128.81068 0 1501700 -128.81068 -128.81068 2.3060093e-10 3.3475182e-10 4.4943323e-10 -9.2382271e-11 -128.81068 0 1501740 -128.81068 -128.81068 1.0320461e-09 1.4920248e-09 -1.5796883e-10 1.7620822e-09 -128.81068 0 Loop time of 3.62939 on 1 procs for 1218 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.807669519 -128.810678486 -128.810678486 Force two-norm initial, final = 0.739202 6.62237e-12 Force max component initial, final = 0.713446 4.9369e-12 Final line search alpha, max atom move = 1 4.9369e-12 Iterations, force evaluations = 1218 2436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.883 | 2.883 | 2.883 | 0.0 | 79.44 Neigh | 0.26621 | 0.26621 | 0.26621 | 0.0 | 7.33 Comm | 0.15948 | 0.15948 | 0.15948 | 0.0 | 4.39 Output | 0.00034118 | 0.00034118 | 0.00034118 | 0.0 | 0.01 Modify | 0.0013461 | 0.0013461 | 0.0013461 | 0.0 | 0.04 Other | | 0.319 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48485 ave 48485 max 48485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48485 Ave neighs/atom = 417.974 Neighbor list builds = 147 Dangerous builds = 108 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1501740 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1501740 -128.86402 -128.86402 -97.051809 38.510075 -35.773021 -293.89248 -128.86402 0 1501800 -128.86795 -128.86795 1.4320925 -2.6441806 7.5650402 -0.62458203 -128.86795 0 1501900 -128.86809 -128.86809 -1.7292035 -3.0764062 1.5402025 -3.6514067 -128.86809 0 1502000 -128.8681 -128.8681 -0.04592028 1.1857822 -0.40378224 -0.91976083 -128.8681 0 1502100 -128.8681 -128.8681 0.089905083 0.2065744 0.19887796 -0.13573711 -128.8681 0 1502200 -128.8681 -128.8681 -0.00072627442 -0.0020162499 -0.0017952142 0.0016326408 -128.8681 0 1502300 -128.8681 -128.8681 -0.0042681229 -0.0018151748 -0.0042032148 -0.0067859791 -128.8681 0 1502400 -128.8681 -128.8681 -0.00010194789 0.00020443587 -0.00022849524 -0.0002817843 -128.8681 0 1502430 -128.8681 -128.8681 -0.00029226953 -4.5761608e-05 0.00028364848 -0.0011146955 -128.8681 0 Loop time of 2.1827 on 1 procs for 690 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.864023698 -128.868095439 -128.868095439 Force two-norm initial, final = 0.853818 3.36843e-06 Force max component initial, final = 0.823143 3.12218e-06 Final line search alpha, max atom move = 1 3.12218e-06 Iterations, force evaluations = 690 1380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5447 | 1.5447 | 1.5447 | 0.0 | 70.77 Neigh | 0.31367 | 0.31367 | 0.31367 | 0.0 | 14.37 Comm | 0.10024 | 0.10024 | 0.10024 | 0.0 | 4.59 Output | 0.00020623 | 0.00020623 | 0.00020623 | 0.0 | 0.01 Modify | 0.00075698 | 0.00075698 | 0.00075698 | 0.0 | 0.03 Other | | 0.2231 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48493 ave 48493 max 48493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48493 Ave neighs/atom = 418.043 Neighbor list builds = 156 Dangerous builds = 114 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1502430 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1502430 -128.92682 -128.92682 -108.42168 40.355206 -42.858808 -322.76143 -128.92682 0 1502500 -128.93165 -128.93165 -27.547375 -58.903554 -11.732606 -12.005965 -128.93165 0 1502600 -128.93175 -128.93175 -0.10009999 0.31742592 -0.27555382 -0.34217206 -128.93175 0 1502700 -128.93176 -128.93176 -0.12771839 -0.90557918 0.66436262 -0.14193861 -128.93176 0 1502800 -128.93176 -128.93176 -0.22644289 -0.9120537 -0.42468107 0.6574061 -128.93176 0 1502900 -128.93176 -128.93176 0.057990393 0.15526864 -0.0030517083 0.021754242 -128.93176 0 1503000 -128.93176 -128.93176 -0.006616367 0.01579544 -0.035552496 -9.2045863e-05 -128.93176 0 1503100 -128.93176 -128.93176 -0.0061426428 -0.010764666 -0.0037979347 -0.0038653279 -128.93176 0 1503164 -128.93176 -128.93176 0.00035750611 -0.0079005066 -0.0087135972 0.017686622 -128.93176 0 Loop time of 2.19746 on 1 procs for 734 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.926823861 -128.931755901 -128.931755901 Force two-norm initial, final = 0.937833 5.95496e-05 Force max component initial, final = 0.903685 4.95223e-05 Final line search alpha, max atom move = 1 4.95223e-05 Iterations, force evaluations = 734 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7223 | 1.7223 | 1.7223 | 0.0 | 78.38 Neigh | 0.22179 | 0.22179 | 0.22179 | 0.0 | 10.09 Comm | 0.051478 | 0.051478 | 0.051478 | 0.0 | 2.34 Output | 0.00017357 | 0.00017357 | 0.00017357 | 0.0 | 0.01 Modify | 0.010073 | 0.010073 | 0.010073 | 0.0 | 0.46 Other | | 0.1916 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48501 ave 48501 max 48501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48501 Ave neighs/atom = 418.112 Neighbor list builds = 128 Dangerous builds = 91 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1503164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1503164 -128.99203 -128.99203 -108.41124 43.326149 -46.699955 -321.85991 -128.99203 0 1503200 -128.99671 -128.99671 -34.609395 -46.728749 -26.537494 -30.561941 -128.99671 0 1503300 -128.99709 -128.99709 -0.8579598 -6.1309636 0.16132426 3.3957599 -128.99709 0 1503400 -128.99709 -128.99709 -0.11572175 -0.21876925 -0.85818564 0.72978964 -128.99709 0 1503500 -128.99709 -128.99709 -0.013816638 -0.012967284 -0.008180519 -0.020302112 -128.99709 0 1503600 -128.99709 -128.99709 0.0016186261 0.003140486 0.0019937142 -0.00027832197 -128.99709 0 1503700 -128.99709 -128.99709 6.7842035e-06 1.1901549e-05 3.4663255e-06 4.9847359e-06 -128.99709 0 1503794 -128.99709 -128.99709 7.4297483e-08 3.216582e-07 5.5097813e-09 -1.0427553e-07 -128.99709 0 Loop time of 1.92459 on 1 procs for 630 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.992031558 -128.997093909 -128.997093909 Force two-norm initial, final = 0.938248 3.53842e-09 Force max component initial, final = 0.900816 8.99792e-10 Final line search alpha, max atom move = 1 8.99792e-10 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4619 | 1.4619 | 1.4619 | 0.0 | 75.96 Neigh | 0.2322 | 0.2322 | 0.2322 | 0.0 | 12.06 Comm | 0.045277 | 0.045277 | 0.045277 | 0.0 | 2.35 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.01 Modify | 0.00071907 | 0.00071907 | 0.00071907 | 0.0 | 0.04 Other | | 0.1844 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48493 ave 48493 max 48493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48493 Ave neighs/atom = 418.043 Neighbor list builds = 114 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1503794 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1503794 -129.05231 -129.05231 -98.150209 43.64718 -47.648441 -290.44937 -129.05231 0 1503800 -129.05507 -129.05507 -53.30223 -46.377172 -48.139069 -65.390449 -129.05507 0 1503900 -129.05646 -129.05646 -6.3997218 5.2683933 -12.145899 -12.32166 -129.05646 0 1504000 -129.05649 -129.05649 -0.18517616 -0.19001827 -0.083032321 -0.28247789 -129.05649 0 1504100 -129.05649 -129.05649 -0.055576832 -0.03968095 -0.077621529 -0.049428017 -129.05649 0 1504200 -129.05649 -129.05649 -0.0056566771 -0.0054597132 -0.0050439206 -0.0064663975 -129.05649 0 1504300 -129.05649 -129.05649 -0.00077496718 -0.00064858836 -0.00071149968 -0.00096481352 -129.05649 0 1504400 -129.05649 -129.05649 -0.00010636814 0.00023126102 -0.0001792999 -0.00037106553 -129.05649 0 1504500 -129.05649 -129.05649 -7.8957432e-06 -5.3547767e-06 -7.2680636e-06 -1.1064389e-05 -129.05649 0 1504596 -129.05649 -129.05649 6.062196e-09 1.2641282e-08 3.180447e-09 2.3648594e-09 -129.05649 0 Loop time of 2.50974 on 1 procs for 802 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.05231429 -129.056494901 -129.056494901 Force two-norm initial, final = 0.850789 3.91799e-11 Force max component initial, final = 0.812604 3.53498e-11 Final line search alpha, max atom move = 1 3.53498e-11 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8237 | 1.8237 | 1.8237 | 0.0 | 72.66 Neigh | 0.29655 | 0.29655 | 0.29655 | 0.0 | 11.82 Comm | 0.1048 | 0.1048 | 0.1048 | 0.0 | 4.18 Output | 0.00020695 | 0.00020695 | 0.00020695 | 0.0 | 0.01 Modify | 0.00086904 | 0.00086904 | 0.00086904 | 0.0 | 0.03 Other | | 0.2836 | | | 11.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48581 ave 48581 max 48581 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48581 Ave neighs/atom = 418.802 Neighbor list builds = 157 Dangerous builds = 117 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1504596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1504596 -129.09736 -129.09736 -72.798682 40.247162 -45.69581 -212.9474 -129.09736 0 1504600 -129.0981 -129.0981 -63.421738 -4.7967091 133.58771 -319.05621 -129.0981 0 1504700 -129.09954 -129.09954 1.1104985 -2.543613 -2.8140149 8.6891234 -129.09954 0 1504800 -129.09959 -129.09959 1.6703299 -3.5325912 0.78571577 7.757865 -129.09959 0 1504900 -129.09959 -129.09959 -0.065671251 0.014332962 -0.1510644 -0.060282318 -129.09959 0 1505000 -129.09959 -129.09959 -0.086102075 -0.067785675 -0.077347405 -0.11317315 -129.09959 0 1505100 -129.09959 -129.09959 -0.0022190237 -0.0087127138 -0.010104193 0.012159836 -129.09959 0 1505200 -129.09959 -129.09959 0.00030058417 0.00083599888 -0.0019073225 0.0019730761 -129.09959 0 1505300 -129.09959 -129.09959 -1.764177e-05 -0.00091831774 0.0038876692 -0.0030222768 -129.09959 0 1505400 -129.09959 -129.09959 1.6949654e-07 2.9311262e-06 4.6614694e-06 -7.0841059e-06 -129.09959 0 1505500 -129.09959 -129.09959 -8.5501916e-09 -1.8629222e-08 -9.2114702e-09 2.1901177e-09 -129.09959 0 1505540 -129.09959 -129.09959 -5.2962322e-10 -1.9988213e-09 8.2246425e-09 -7.8146908e-09 -129.09959 0 Loop time of 2.91541 on 1 procs for 944 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.09736314 -129.099591491 -129.099591491 Force two-norm initial, final = 0.6329 3.29214e-11 Force max component initial, final = 0.595577 2.29998e-11 Final line search alpha, max atom move = 1 2.29998e-11 Iterations, force evaluations = 944 1888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1996 | 2.1996 | 2.1996 | 0.0 | 75.45 Neigh | 0.3348 | 0.3348 | 0.3348 | 0.0 | 11.48 Comm | 0.10746 | 0.10746 | 0.10746 | 0.0 | 3.69 Output | 0.00025082 | 0.00025082 | 0.00025082 | 0.0 | 0.01 Modify | 0.0011227 | 0.0011227 | 0.0011227 | 0.0 | 0.04 Other | | 0.2722 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48597 ave 48597 max 48597 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48597 Ave neighs/atom = 418.94 Neighbor list builds = 182 Dangerous builds = 127 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1505540 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1505540 -129.11511 -129.11511 -26.215763 37.181715 -36.004224 -79.824779 -129.11511 0 1505600 -129.11541 -129.11541 -1.0876309 -1.6919593 -0.80157052 -0.76936273 -129.11541 0 1505700 -129.11543 -129.11543 0.056067806 -0.7003571 0.36085639 0.50770412 -129.11543 0 1505800 -129.11543 -129.11543 0.33487979 0.80632124 -0.03535439 0.23367251 -129.11543 0 1505900 -129.11543 -129.11543 0.31015039 0.26461151 0.45203032 0.21380934 -129.11543 0 1506000 -129.11543 -129.11543 0.011820836 0.01680199 0.011221559 0.0074389601 -129.11543 0 1506100 -129.11543 -129.11543 0.002330963 0.0022212428 0.0018064826 0.0029651636 -129.11543 0 1506200 -129.11543 -129.11543 0.0008304851 0.0015823519 -0.00062795028 0.0015370537 -129.11543 0 1506300 -129.11543 -129.11543 4.9562058e-05 1.4125599e-05 1.65148e-05 0.00011804577 -129.11543 0 1506361 -129.11543 -129.11543 -0.00047284039 -0.00016856629 0.00040251448 -0.0016524694 -129.11543 0 Loop time of 2.37697 on 1 procs for 821 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.115108253 -129.115430971 -129.115430971 Force two-norm initial, final = 0.270674 4.79478e-06 Force max component initial, final = 0.223205 4.62074e-06 Final line search alpha, max atom move = 1 4.62074e-06 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9496 | 1.9496 | 1.9496 | 0.0 | 82.02 Neigh | 0.15823 | 0.15823 | 0.15823 | 0.0 | 6.66 Comm | 0.064541 | 0.064541 | 0.064541 | 0.0 | 2.72 Output | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.01 Modify | 0.00085378 | 0.00085378 | 0.00085378 | 0.0 | 0.04 Other | | 0.2035 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48659 ave 48659 max 48659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48659 Ave neighs/atom = 419.474 Neighbor list builds = 78 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1506361 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1506361 -129.09748 -129.09748 32.061071 27.201317 -20.218299 89.200196 -129.09748 0 1506400 -129.09782 -129.09782 -3.9082026 -4.4044453 -7.2738582 -0.046304441 -129.09782 0 1506500 -129.09785 -129.09785 -0.5287212 -1.9910976 0.7860473 -0.38111328 -129.09785 0 1506600 -129.09785 -129.09785 0.04886047 0.061365011 -0.062280425 0.14749682 -129.09785 0 1506700 -129.09785 -129.09785 0.030556459 -0.071417064 0.025338391 0.13774805 -129.09785 0 1506763 -129.09785 -129.09785 -8.4297595e-05 -0.00086314111 0.00081296675 -0.00020271843 -129.09785 0 Loop time of 1.1875 on 1 procs for 402 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.097484697 -129.097845751 -129.097845751 Force two-norm initial, final = 0.27238 5.04261e-06 Force max component initial, final = 0.2494 2.41349e-06 Final line search alpha, max atom move = 1 2.41349e-06 Iterations, force evaluations = 402 804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89462 | 0.89462 | 0.89462 | 0.0 | 75.34 Neigh | 0.092406 | 0.092406 | 0.092406 | 0.0 | 7.78 Comm | 0.064953 | 0.064953 | 0.064953 | 0.0 | 5.47 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.01 Modify | 0.00040746 | 0.00040746 | 0.00040746 | 0.0 | 0.03 Other | | 0.135 | | | 11.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48611 ave 48611 max 48611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48611 Ave neighs/atom = 419.06 Neighbor list builds = 60 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1506763 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1506763 -129.04636 -129.04636 90.697962 14.48797 -3.8095839 261.4155 -129.04636 0 1506800 -129.04914 -129.04914 -3.2094207 -8.7025896 -3.1907393 2.2650669 -129.04914 0 1506900 -129.04929 -129.04929 -0.051333184 0.26368062 2.4779361 -2.8956162 -129.04929 0 1507000 -129.04929 -129.04929 0.26537873 0.23021343 0.051460655 0.51446211 -129.04929 0 1507100 -129.04929 -129.04929 0.08512988 0.14419585 0.020894871 0.090298916 -129.04929 0 1507200 -129.04929 -129.04929 -0.0043638173 -0.0017342022 -0.023817011 0.012459762 -129.04929 0 1507300 -129.04929 -129.04929 0.026429695 0.027786627 0.015267186 0.036235274 -129.04929 0 1507368 -129.04929 -129.04929 3.5058807e-05 -6.6812302e-05 0.00053831293 -0.0003663242 -129.04929 0 Loop time of 1.54322 on 1 procs for 605 steps with 116 atoms 59.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.046364824 -129.049294005 -129.049294005 Force two-norm initial, final = 0.749562 3.77319e-06 Force max component initial, final = 0.730975 1.50562e-06 Final line search alpha, max atom move = 1 1.50562e-06 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0798 | 1.0798 | 1.0798 | 0.0 | 69.97 Neigh | 0.24558 | 0.24558 | 0.24558 | 0.0 | 15.91 Comm | 0.085586 | 0.085586 | 0.085586 | 0.0 | 5.55 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.01 Modify | 0.00066042 | 0.00066042 | 0.00066042 | 0.0 | 0.04 Other | | 0.1314 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48595 ave 48595 max 48595 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48595 Ave neighs/atom = 418.922 Neighbor list builds = 106 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1507368 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1507368 -128.97321 -128.97321 135.17823 -0.9745865 10.87148 395.6378 -128.97321 0 1507400 -128.97903 -128.97903 15.96853 12.353664 23.769828 11.782096 -128.97903 0 1507500 -128.9795 -128.9795 -3.6935081 -9.5027986 -4.966652 3.3889264 -128.9795 0 1507600 -128.97953 -128.97953 -1.605111 -3.1789942 -3.7238819 2.087543 -128.97953 0 1507700 -128.97953 -128.97953 -0.28714994 -0.27414102 0.27200243 -0.85931123 -128.97953 0 1507800 -128.97953 -128.97953 -0.0076589345 0.0019123581 -0.0096550626 -0.015234099 -128.97953 0 1507900 -128.97953 -128.97953 0.0024393057 -0.0084684633 0.00079742915 0.014988951 -128.97953 0 1507989 -128.97953 -128.97953 -0.00066259902 0.00046415767 -0.00057922043 -0.0018727343 -128.97953 0 Loop time of 1.48735 on 1 procs for 621 steps with 116 atoms 66.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.973207747 -128.979534352 -128.979534352 Force two-norm initial, final = 1.13268 6.13627e-06 Force max component initial, final = 1.10658 5.23754e-06 Final line search alpha, max atom move = 1 5.23754e-06 Iterations, force evaluations = 621 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0936 | 1.0936 | 1.0936 | 0.0 | 73.52 Neigh | 0.17409 | 0.17409 | 0.17409 | 0.0 | 11.70 Comm | 0.07878 | 0.07878 | 0.07878 | 0.0 | 5.30 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.01 Modify | 0.00064969 | 0.00064969 | 0.00064969 | 0.0 | 0.04 Other | | 0.1401 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48461 ave 48461 max 48461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48461 Ave neighs/atom = 417.767 Neighbor list builds = 142 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1507989 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1507989 -128.89154 -128.89154 155.99477 -15.501174 18.753425 464.73206 -128.89154 0 1508000 -128.89834 -128.89834 -35.275142 -12.727232 -144.28929 51.191097 -128.89834 0 1508100 -128.89983 -128.89983 0.95712629 1.4301174 1.219369 0.22189242 -128.89983 0 1508200 -128.90002 -128.90002 -0.32379824 -1.4800267 -0.51502962 1.0236616 -128.90002 0 1508300 -128.90002 -128.90002 0.32318166 -0.031060488 0.46689426 0.53371122 -128.90002 0 1508400 -128.90002 -128.90002 0.022841158 -0.0085086647 0.020213925 0.056818215 -128.90002 0 1508500 -128.90002 -128.90002 0.064960783 0.17433871 -0.056692491 0.077236132 -128.90002 0 1508600 -128.90002 -128.90002 0.032721626 0.05129059 0.056206131 -0.0093318424 -128.90002 0 1508700 -128.90002 -128.90002 -0.0020600121 -0.00066613972 -0.0031595257 -0.0023543709 -128.90002 0 1508800 -128.90002 -128.90002 -0.00037270968 -0.00027309512 -0.00055986453 -0.00028516941 -128.90002 0 1508900 -128.90002 -128.90002 1.1127665e-06 0.00014616367 -3.875843e-05 -0.00010406694 -128.90002 0 1509000 -128.90002 -128.90002 3.3507076e-07 4.7119579e-07 1.9658925e-07 3.3742724e-07 -128.90002 0 1509083 -128.90002 -128.90002 3.3918485e-09 1.264556e-09 1.1977241e-08 -3.0662511e-09 -128.90002 0 Loop time of 3.1655 on 1 procs for 1094 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.891542987 -128.90002372 -128.90002372 Force two-norm initial, final = 1.33195 1.8632e-10 Force max component initial, final = 1.30034 3.3526e-11 Final line search alpha, max atom move = 1 3.3526e-11 Iterations, force evaluations = 1094 2188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4896 | 2.4896 | 2.4896 | 0.0 | 78.65 Neigh | 0.23818 | 0.23818 | 0.23818 | 0.0 | 7.52 Comm | 0.12782 | 0.12782 | 0.12782 | 0.0 | 4.04 Output | 0.00023794 | 0.00023794 | 0.00023794 | 0.0 | 0.01 Modify | 0.0011408 | 0.0011408 | 0.0011408 | 0.0 | 0.04 Other | | 0.3086 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48437 ave 48437 max 48437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48437 Ave neighs/atom = 417.56 Neighbor list builds = 134 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1509083 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1509083 -128.81089 -128.81089 160.43267 -23.610393 22.442399 482.466 -128.81089 0 1509100 -128.81836 -128.81836 -105.96105 47.351956 -141.31626 -223.91883 -128.81836 0 1509200 -128.81976 -128.81976 3.9639532 -4.4933972 12.020849 4.3644073 -128.81976 0 1509300 -128.8198 -128.8198 -0.18655637 -0.4671536 0.15237699 -0.24489251 -128.8198 0 1509400 -128.8198 -128.8198 -0.37490851 -0.77314957 -0.10005427 -0.25152169 -128.8198 0 1509500 -128.8198 -128.8198 -0.016757136 -0.031601128 -0.020132296 0.0014620172 -128.8198 0 1509600 -128.8198 -128.8198 -0.0065515257 -0.013857021 -0.0058898695 9.2313909e-05 -128.8198 0 1509700 -128.8198 -128.8198 -0.001701369 -0.0030026211 -0.010189388 0.0080879024 -128.8198 0 1509800 -128.8198 -128.8198 -0.00013953708 0.0038944769 0.0044582874 -0.0087713755 -128.8198 0 1509900 -128.8198 -128.8198 1.2681527e-06 4.3367052e-06 -1.8505157e-06 1.3182686e-06 -128.8198 0 1509915 -128.8198 -128.8198 -2.9739832e-06 -3.1623389e-06 -2.8914607e-06 -2.8681499e-06 -128.8198 0 Loop time of 2.43872 on 1 procs for 832 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.810888889 -128.81979733 -128.81979733 Force two-norm initial, final = 1.38375 1.44488e-08 Force max component initial, final = 1.35057 8.85769e-09 Final line search alpha, max atom move = 1 8.85769e-09 Iterations, force evaluations = 832 1664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8968 | 1.8968 | 1.8968 | 0.0 | 77.78 Neigh | 0.21772 | 0.21772 | 0.21772 | 0.0 | 8.93 Comm | 0.085023 | 0.085023 | 0.085023 | 0.0 | 3.49 Output | 0.00022626 | 0.00022626 | 0.00022626 | 0.0 | 0.01 Modify | 0.00089002 | 0.00089002 | 0.00089002 | 0.0 | 0.04 Other | | 0.238 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48417 ave 48417 max 48417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48417 Ave neighs/atom = 417.388 Neighbor list builds = 100 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1509915 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1509915 -128.73665 -128.73665 150.28131 -31.51802 22.389176 459.97278 -128.73665 0 1510000 -128.74457 -128.74457 4.0552599 30.493059 5.6220678 -23.949347 -128.74457 0 1510100 -128.74468 -128.74468 0.1804649 0.20348786 0.20291992 0.13498693 -128.74468 0 1510200 -128.74469 -128.74469 -0.036305911 0.2664177 -0.045301374 -0.33003406 -128.74469 0 1510300 -128.74469 -128.74469 0.022110924 0.018502786 0.32859047 -0.28076048 -128.74469 0 1510400 -128.74469 -128.74469 0.02126856 0.024594485 0.033524463 0.0056867326 -128.74469 0 1510500 -128.74469 -128.74469 0.0017575 -0.0023557423 0.0054800902 0.0021481521 -128.74469 0 1510548 -128.74469 -128.74469 0.00012271806 -4.8594217e-05 0.00096550722 -0.00054875883 -128.74469 0 Loop time of 1.92468 on 1 procs for 633 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.736649227 -128.744686242 -128.744686242 Force two-norm initial, final = 1.32077 3.1756e-06 Force max component initial, final = 1.28823 2.70519e-06 Final line search alpha, max atom move = 1 2.70519e-06 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4111 | 1.4111 | 1.4111 | 0.0 | 73.32 Neigh | 0.21909 | 0.21909 | 0.21909 | 0.0 | 11.38 Comm | 0.088065 | 0.088065 | 0.088065 | 0.0 | 4.58 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.01 Modify | 0.00069761 | 0.00069761 | 0.00069761 | 0.0 | 0.04 Other | | 0.2056 | | | 10.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48417 ave 48417 max 48417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48417 Ave neighs/atom = 417.388 Neighbor list builds = 120 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1510548 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1510548 -128.6715 -128.6715 135.39426 -31.414146 20.937782 416.65915 -128.6715 0 1510600 -128.67765 -128.67765 2.5117591 0.76256113 -4.256243 11.028959 -128.67765 0 1510700 -128.67802 -128.67802 0.85917789 4.2098902 0.053272447 -1.6856289 -128.67802 0 1510800 -128.67802 -128.67802 0.20309262 0.53861228 0.44355584 -0.37289025 -128.67802 0 1510900 -128.67802 -128.67802 -0.064135571 -0.10856999 -0.18584703 0.10201031 -128.67802 0 1511000 -128.67802 -128.67802 0.0065451145 -0.0046472233 -0.024633424 0.04891599 -128.67802 0 1511100 -128.67802 -128.67802 -0.051841733 -0.071442674 -0.071266461 -0.012816063 -128.67802 0 1511200 -128.67802 -128.67802 0.026291551 0.017261285 0.024568102 0.037045265 -128.67802 0 1511300 -128.67802 -128.67802 0.0042801996 0.0029349968 0.0041248963 0.0057807058 -128.67802 0 1511400 -128.67802 -128.67802 -2.3385641e-05 -2.6712873e-05 -1.1416649e-05 -3.20274e-05 -128.67802 0 1511468 -128.67802 -128.67802 -3.3688715e-07 -1.7787343e-07 5.4073293e-07 -1.373521e-06 -128.67802 0 Loop time of 2.69493 on 1 procs for 920 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.671499112 -128.678022574 -128.678022574 Force two-norm initial, final = 1.1968 4.22182e-09 Force max component initial, final = 1.16748 3.8485e-09 Final line search alpha, max atom move = 1 3.8485e-09 Iterations, force evaluations = 920 1840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0464 | 2.0464 | 2.0464 | 0.0 | 75.94 Neigh | 0.26435 | 0.26435 | 0.26435 | 0.0 | 9.81 Comm | 0.12221 | 0.12221 | 0.12221 | 0.0 | 4.53 Output | 0.00020814 | 0.00020814 | 0.00020814 | 0.0 | 0.01 Modify | 0.00095296 | 0.00095296 | 0.00095296 | 0.0 | 0.04 Other | | 0.2608 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48335 ave 48335 max 48335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48335 Ave neighs/atom = 416.681 Neighbor list builds = 124 Dangerous builds = 81 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1511468 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1511468 -128.61631 -128.61631 116.78048 -30.32062 19.790994 360.87107 -128.61631 0 1511500 -128.62071 -128.62071 -22.722364 -23.8378 -39.500072 -4.829219 -128.62071 0 1511600 -128.62118 -128.62118 0.5629379 -1.0651564 1.6557714 1.0981987 -128.62118 0 1511700 -128.62119 -128.62119 0.042161265 0.14694361 -0.20691574 0.18645593 -128.62119 0 1511800 -128.62119 -128.62119 -0.044192039 -0.019295045 0.01550896 -0.12879003 -128.62119 0 1511900 -128.62119 -128.62119 0.0060496179 0.0030105353 0.0084390352 0.0066992833 -128.62119 0 1512000 -128.62119 -128.62119 0.00071607681 0.0014180781 0.00032907861 0.0004010737 -128.62119 0 1512100 -128.62119 -128.62119 0.0004902125 0.00037061684 0.00053613347 0.00056388719 -128.62119 0 1512200 -128.62119 -128.62119 -1.8274462e-07 5.3657267e-05 -4.5935475e-05 -8.2700254e-06 -128.62119 0 1512237 -128.62119 -128.62119 4.7640247e-07 2.6656418e-06 -1.9006506e-06 6.6421619e-07 -128.62119 0 Loop time of 2.23255 on 1 procs for 769 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -128.616306228 -128.621187587 -128.621187587 Force two-norm initial, final = 1.03728 1.96219e-08 Force max component initial, final = 1.0116 7.47572e-09 Final line search alpha, max atom move = 0.5 3.73786e-09 Iterations, force evaluations = 769 1538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7781 | 1.7781 | 1.7781 | 0.0 | 79.64 Neigh | 0.18179 | 0.18179 | 0.18179 | 0.0 | 8.14 Comm | 0.081734 | 0.081734 | 0.081734 | 0.0 | 3.66 Output | 0.00017476 | 0.00017476 | 0.00017476 | 0.0 | 0.01 Modify | 0.00083876 | 0.00083876 | 0.00083876 | 0.0 | 0.04 Other | | 0.1899 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48287 ave 48287 max 48287 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48287 Ave neighs/atom = 416.267 Neighbor list builds = 100 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1512237 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1512237 -128.57125 -128.57125 94.337892 -27.304645 15.028594 295.28973 -128.57125 0 1512300 -128.57448 -128.57448 -2.2796778 -4.1439315 3.0852874 -5.7803892 -128.57448 0 1512400 -128.57458 -128.57458 -0.22573598 -0.42926464 -1.3331382 1.0851949 -128.57458 0 1512500 -128.57458 -128.57458 -0.30371814 -0.16886135 -0.23152866 -0.5107644 -128.57458 0 1512600 -128.57458 -128.57458 0.013085921 0.044261533 0.44938171 -0.45438548 -128.57458 0 1512700 -128.57458 -128.57458 -0.04360805 -0.061878586 0.0044513064 -0.073396871 -128.57458 0 1512800 -128.57458 -128.57458 -0.016089416 -0.016408605 -0.055012732 0.023153089 -128.57458 0 1512900 -128.57458 -128.57458 0.00051929583 -0.0050246107 0.0021991878 0.0043833104 -128.57458 0 1513000 -128.57458 -128.57458 -0.00011066262 -0.0018480614 -0.00023571982 0.0017517933 -128.57458 0 1513100 -128.57458 -128.57458 0.00039461534 0.00034616924 0.00066719009 0.0001704867 -128.57458 0 1513200 -128.57458 -128.57458 3.0911083e-07 3.7197594e-06 -1.8457898e-06 -9.4663707e-07 -128.57458 0 1513300 -128.57458 -128.57458 4.3868956e-07 1.2810549e-07 7.6777641e-07 4.2018679e-07 -128.57458 0 1513400 -128.57458 -128.57458 -2.8546657e-09 -7.0814374e-09 -2.497157e-08 2.3489011e-08 -128.57458 0 1513420 -128.57458 -128.57458 -2.3371992e-09 -4.3803509e-09 -7.0473152e-09 4.4160684e-09 -128.57458 0 Loop time of 3.43761 on 1 procs for 1183 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.571251394 -128.574582661 -128.574582661 Force two-norm initial, final = 0.849444 2.98892e-11 Force max component initial, final = 0.828086 1.97687e-11 Final line search alpha, max atom move = 1 1.97687e-11 Iterations, force evaluations = 1183 2366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7332 | 2.7332 | 2.7332 | 0.0 | 79.51 Neigh | 0.20479 | 0.20479 | 0.20479 | 0.0 | 5.96 Comm | 0.10988 | 0.10988 | 0.10988 | 0.0 | 3.20 Output | 0.00029516 | 0.00029516 | 0.00029516 | 0.0 | 0.01 Modify | 0.0012994 | 0.0012994 | 0.0012994 | 0.0 | 0.04 Other | | 0.3882 | | | 11.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7447 ave 7447 max 7447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48303 ave 48303 max 48303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48303 Ave neighs/atom = 416.405 Neighbor list builds = 100 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1513420 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1513420 -128.53608 -128.53608 73.779611 -21.672533 11.850851 231.16051 -128.53608 0 1513500 -128.5381 -128.5381 -1.4268225 -1.9735416 -0.4107405 -1.8961852 -128.5381 0 1513600 -128.53815 -128.53815 -2.593595 -1.2745347 1.1132111 -7.6194612 -128.53815 0 1513700 -128.53815 -128.53815 0.21022734 0.53860626 -0.34554237 0.43761812 -128.53815 0 1513800 -128.53815 -128.53815 0.0026920223 -0.002763889 -0.00074660871 0.011586565 -128.53815 0 1513900 -128.53815 -128.53815 0.034743624 0.062735092 0.016576286 0.024919494 -128.53815 0 1514000 -128.53815 -128.53815 0.00036574408 0.00099145292 0.0014955764 -0.0013897971 -128.53815 0 1514100 -128.53815 -128.53815 0.00014678717 -3.4025271e-05 -0.00013929902 0.0006136858 -128.53815 0 1514200 -128.53815 -128.53815 1.9863728e-07 1.1946359e-05 -6.7119764e-06 -4.6384707e-06 -128.53815 0 1514300 -128.53815 -128.53815 -1.2936025e-08 -3.9984488e-08 -4.0884185e-09 5.2648312e-09 -128.53815 0 1514312 -128.53815 -128.53815 -7.2150902e-09 -5.4494066e-09 -1.0247535e-08 -5.9483291e-09 -128.53815 0 Loop time of 2.54675 on 1 procs for 892 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.536081972 -128.538146493 -128.538146493 Force two-norm initial, final = 0.665059 4.2398e-11 Force max component initial, final = 0.648458 2.87535e-11 Final line search alpha, max atom move = 1 2.87535e-11 Iterations, force evaluations = 892 1784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0639 | 2.0639 | 2.0639 | 0.0 | 81.04 Neigh | 0.14356 | 0.14356 | 0.14356 | 0.0 | 5.64 Comm | 0.086557 | 0.086557 | 0.086557 | 0.0 | 3.40 Output | 0.021905 | 0.021905 | 0.021905 | 0.0 | 0.86 Modify | 0.0009861 | 0.0009861 | 0.0009861 | 0.0 | 0.04 Other | | 0.2299 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48279 ave 48279 max 48279 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48279 Ave neighs/atom = 416.198 Neighbor list builds = 86 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1514312 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1514312 -128.51063 -128.51063 51.785085 -19.103775 7.7660628 166.69297 -128.51063 0 1514400 -128.5117 -128.5117 -0.43658548 -0.95482899 -1.1065095 0.75158205 -128.5117 0 1514500 -128.51172 -128.51172 0.070739271 0.033672151 0.021698878 0.15684678 -128.51172 0 1514600 -128.51172 -128.51172 0.072980046 0.16325315 0.23381853 -0.17813155 -128.51172 0 1514700 -128.51172 -128.51172 -0.0054728074 -0.014324865 -0.011132071 0.0090385141 -128.51172 0 1514800 -128.51172 -128.51172 -0.007887361 -0.013995754 -0.0026014826 -0.0070648468 -128.51172 0 1514900 -128.51172 -128.51172 -0.0016518296 -0.0021846241 -0.0016450869 -0.0011257779 -128.51172 0 1515000 -128.51172 -128.51172 -0.00024527188 6.8558276e-06 -0.00015391031 -0.00058876115 -128.51172 0 1515043 -128.51172 -128.51172 -6.7072591e-05 -6.9315253e-05 -8.736942e-05 -4.4533098e-05 -128.51172 0 Loop time of 2.22316 on 1 procs for 731 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.510626591 -128.51171795 -128.51171795 Force two-norm initial, final = 0.480516 2.92021e-06 Force max component initial, final = 0.467734 7.2172e-07 Final line search alpha, max atom move = 1 7.2172e-07 Iterations, force evaluations = 731 1462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7603 | 1.7603 | 1.7603 | 0.0 | 79.18 Neigh | 0.17752 | 0.17752 | 0.17752 | 0.0 | 7.98 Comm | 0.10002 | 0.10002 | 0.10002 | 0.0 | 4.50 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.01 Modify | 0.0008049 | 0.0008049 | 0.0008049 | 0.0 | 0.04 Other | | 0.1843 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48231 ave 48231 max 48231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48231 Ave neighs/atom = 415.784 Neighbor list builds = 102 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1515043 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1515043 -128.49463 -128.49463 33.802589 -10.996383 6.0002883 106.40386 -128.49463 0 1515100 -128.49505 -128.49505 -2.533114 -1.3825545 -4.2799524 -1.936835 -128.49505 0 1515200 -128.49507 -128.49507 0.18083746 0.2410145 0.17518358 0.12631428 -128.49507 0 1515300 -128.49507 -128.49507 0.10429006 0.16876734 0.016014229 0.1280886 -128.49507 0 1515400 -128.49507 -128.49507 -0.0029145507 -0.00072864064 -0.0006134476 -0.007401564 -128.49507 0 1515500 -128.49507 -128.49507 6.4624598e-05 0.00014600676 0.0001578675 -0.00011000047 -128.49507 0 1515600 -128.49507 -128.49507 -5.3247095e-07 6.5378553e-06 2.4408479e-06 -1.0576116e-05 -128.49507 0 1515700 -128.49507 -128.49507 -2.2514608e-08 -3.3815569e-08 -3.1681069e-08 -2.0471875e-09 -128.49507 0 1515745 -128.49507 -128.49507 3.7855304e-09 1.6651726e-09 3.0100182e-09 6.6814003e-09 -128.49507 0 Loop time of 1.9899 on 1 procs for 702 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.494630406 -128.495071847 -128.495071847 Force two-norm initial, final = 0.306335 2.87289e-11 Force max component initial, final = 0.298622 1.87513e-11 Final line search alpha, max atom move = 1 1.87513e-11 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6603 | 1.6603 | 1.6603 | 0.0 | 83.44 Neigh | 0.099072 | 0.099072 | 0.099072 | 0.0 | 4.98 Comm | 0.057285 | 0.057285 | 0.057285 | 0.0 | 2.88 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.01 Modify | 0.00075412 | 0.00075412 | 0.00075412 | 0.0 | 0.04 Other | | 0.1724 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48215 ave 48215 max 48215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48215 Ave neighs/atom = 415.647 Neighbor list builds = 64 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1515745 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1515745 -128.48798 -128.48798 14.943177 -2.014173 2.3455459 44.498158 -128.48798 0 1515800 -128.48806 -128.48806 0.47836882 0.05347501 0.82913274 0.5524987 -128.48806 0 1515900 -128.48806 -128.48806 -0.16383313 -0.036792238 -0.19968028 -0.25502688 -128.48806 0 1516000 -128.48806 -128.48806 0.0033837049 0.0081101382 0.0033340159 -0.0012930395 -128.48806 0 1516100 -128.48806 -128.48806 7.3764002e-05 7.2167661e-05 7.7313229e-05 7.1811116e-05 -128.48806 0 1516152 -128.48806 -128.48806 1.3183656e-07 3.8042486e-07 -8.6460646e-07 8.7969128e-07 -128.48806 0 Loop time of 1.14112 on 1 procs for 407 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.487980957 -128.488060294 -128.488060294 Force two-norm initial, final = 0.127591 1.47546e-08 Force max component initial, final = 0.124899 3.47358e-09 Final line search alpha, max atom move = 1 3.47358e-09 Iterations, force evaluations = 407 814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87803 | 0.87803 | 0.87803 | 0.0 | 76.94 Neigh | 0.09282 | 0.09282 | 0.09282 | 0.0 | 8.13 Comm | 0.052571 | 0.052571 | 0.052571 | 0.0 | 4.61 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.01 Modify | 0.00040412 | 0.00040412 | 0.00040412 | 0.0 | 0.04 Other | | 0.1172 | | | 10.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48223 ave 48223 max 48223 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48223 Ave neighs/atom = 415.716 Neighbor list builds = 38 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1516152 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1516152 -128.49058 -128.49058 -5.5681162 0.94270457 -1.1386508 -16.508402 -128.49058 0 1516200 -128.49059 -128.49059 -0.13509142 -0.221407 -0.42340408 0.23953682 -128.49059 0 1516300 -128.49059 -128.49059 -0.21212251 -0.12594998 -0.42505655 -0.085360995 -128.49059 0 1516400 -128.49059 -128.49059 -0.0022086317 0.01153679 -0.0069920634 -0.011170622 -128.49059 0 1516490 -128.49059 -128.49059 0.0003131019 0.0003962303 -2.4089043e-05 0.00056716443 -128.49059 0 Loop time of 0.900466 on 1 procs for 338 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.490580396 -128.490590475 -128.490590475 Force two-norm initial, final = 0.0472989 1.94816e-06 Force max component initial, final = 0.0463391 1.59203e-06 Final line search alpha, max atom move = 1 1.59203e-06 Iterations, force evaluations = 338 676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77563 | 0.77563 | 0.77563 | 0.0 | 86.14 Neigh | 0.039961 | 0.039961 | 0.039961 | 0.0 | 4.44 Comm | 0.027496 | 0.027496 | 0.027496 | 0.0 | 3.05 Output | 6.6757e-05 | 6.6757e-05 | 6.6757e-05 | 0.0 | 0.01 Modify | 0.00036573 | 0.00036573 | 0.00036573 | 0.0 | 0.04 Other | | 0.05695 | | | 6.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48231 ave 48231 max 48231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48231 Ave neighs/atom = 415.784 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1516490 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1516490 -128.50249 -128.50249 -22.28741 8.3819559 -2.8207621 -72.423423 -128.50249 0 1516500 -128.50266 -128.50266 13.151973 30.842219 25.903217 -17.289518 -128.50266 0 1516600 -128.50271 -128.50271 -1.1230362 -2.3756634 -2.506026 1.5125808 -128.50271 0 1516700 -128.50271 -128.50271 -0.054521309 -0.045164071 -0.082940437 -0.035459418 -128.50271 0 1516800 -128.50271 -128.50271 -0.0073996214 -0.0096068075 -0.0084973393 -0.0040947173 -128.50271 0 1516900 -128.50271 -128.50271 6.4483526e-05 0.00014725341 0.00016739495 -0.00012119779 -128.50271 0 1516984 -128.50271 -128.50271 -4.8379878e-08 -3.4045446e-08 -6.2033169e-08 -4.9061019e-08 -128.50271 0 Loop time of 1.34044 on 1 procs for 494 steps with 116 atoms 54.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.502494023 -128.502714856 -128.502714856 Force two-norm initial, final = 0.208747 2.67338e-10 Force max component initial, final = 0.203288 1.7411e-10 Final line search alpha, max atom move = 1 1.7411e-10 Iterations, force evaluations = 494 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0919 | 1.0919 | 1.0919 | 0.0 | 81.46 Neigh | 0.089484 | 0.089484 | 0.089484 | 0.0 | 6.68 Comm | 0.049678 | 0.049678 | 0.049678 | 0.0 | 3.71 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.01 Modify | 0.00055671 | 0.00055671 | 0.00055671 | 0.0 | 0.04 Other | | 0.1087 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48263 ave 48263 max 48263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48263 Ave neighs/atom = 416.06 Neighbor list builds = 50 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1516984 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1516984 -128.52377 -128.52377 -40.44198 14.035625 -6.4125977 -128.94897 -128.52377 0 1517000 -128.52437 -128.52437 0.12198291 0.27623183 -8.3161653 8.4058822 -128.52437 0 1517100 -128.52447 -128.52447 -0.46178065 -0.85097534 4.7047172 -5.2390838 -128.52447 0 1517200 -128.52448 -128.52448 0.089007513 0.10796121 -0.028491972 0.1875533 -128.52448 0 1517300 -128.52448 -128.52448 -0.15883915 -0.13112789 -0.18106745 -0.16432212 -128.52448 0 1517400 -128.52448 -128.52448 0.00033687389 0.031601776 -0.011331965 -0.019259189 -128.52448 0 1517500 -128.52448 -128.52448 -0.0017101625 -0.00025529094 -0.00041825485 -0.0044569417 -128.52448 0 1517600 -128.52448 -128.52448 -9.3183988e-06 -0.0006335923 -0.0001203175 0.0007259546 -128.52448 0 1517700 -128.52448 -128.52448 0.0001443665 0.0001444716 0.00014489531 0.00014373259 -128.52448 0 1517800 -128.52448 -128.52448 -1.3273403e-08 2.6703793e-10 -2.6038511e-08 -1.4048735e-08 -128.52448 0 1517888 -128.52448 -128.52448 1.3452436e-09 4.0305464e-09 4.5739525e-09 -4.5687681e-09 -128.52448 0 Loop time of 2.39658 on 1 procs for 904 steps with 116 atoms 54.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.523767862 -128.524478032 -128.524478032 Force two-norm initial, final = 0.371507 2.59781e-11 Force max component initial, final = 0.361921 1.28359e-11 Final line search alpha, max atom move = 1 1.28359e-11 Iterations, force evaluations = 904 1808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0096 | 2.0096 | 2.0096 | 0.0 | 83.85 Neigh | 0.078913 | 0.078913 | 0.078913 | 0.0 | 3.29 Comm | 0.10893 | 0.10893 | 0.10893 | 0.0 | 4.55 Output | 0.00019789 | 0.00019789 | 0.00019789 | 0.0 | 0.01 Modify | 0.00094604 | 0.00094604 | 0.00094604 | 0.0 | 0.04 Other | | 0.198 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48263 ave 48263 max 48263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48263 Ave neighs/atom = 416.06 Neighbor list builds = 88 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1517888 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1517888 -128.55463 -128.55463 -58.29428 17.530238 -8.8426625 -183.57042 -128.55463 0 1517900 -128.55582 -128.55582 -4.1755402 -1.8313142 -8.5640422 -2.1312641 -128.55582 0 1518000 -128.55608 -128.55608 2.9229121 9.0131931 -2.5732153 2.3287585 -128.55608 0 1518100 -128.5561 -128.5561 -0.049829125 0.0070771701 -0.056212594 -0.10035195 -128.5561 0 1518200 -128.5561 -128.5561 0.0012330001 0.0022245104 0.0061345786 -0.0046600888 -128.5561 0 1518300 -128.5561 -128.5561 0.0031146649 0.0069519331 -0.0061648562 0.0085569178 -128.5561 0 1518347 -128.5561 -128.5561 -3.8611577e-06 3.3353395e-07 2.3218379e-05 -3.5135386e-05 -128.5561 0 Loop time of 1.39763 on 1 procs for 459 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.554632405 -128.556101822 -128.556101822 Force two-norm initial, final = 0.528151 4.97805e-07 Force max component initial, final = 0.515145 9.85989e-08 Final line search alpha, max atom move = 1 9.85989e-08 Iterations, force evaluations = 459 918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.001 | 1.001 | 1.001 | 0.0 | 71.62 Neigh | 0.18648 | 0.18648 | 0.18648 | 0.0 | 13.34 Comm | 0.027189 | 0.027189 | 0.027189 | 0.0 | 1.95 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.01 Modify | 0.00049305 | 0.00049305 | 0.00049305 | 0.0 | 0.04 Other | | 0.1823 | | | 13.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7447 ave 7447 max 7447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48303 ave 48303 max 48303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48303 Ave neighs/atom = 416.405 Neighbor list builds = 84 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1518347 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1518347 -128.59533 -128.59533 -75.417041 21.782653 -11.809401 -236.22437 -128.59533 0 1518400 -128.59768 -128.59768 -2.0667344 1.1578055 -21.289809 13.9318 -128.59768 0 1518500 -128.59781 -128.59781 1.2017803 0.24433841 2.3424063 1.0185963 -128.59781 0 1518600 -128.59782 -128.59782 0.020120313 0.019020511 -0.054003357 0.095343786 -128.59782 0 1518700 -128.59782 -128.59782 0.028981445 0.10942213 0.420331 -0.44280879 -128.59782 0 1518800 -128.59782 -128.59782 -0.00090564076 0.0029842196 0.0061925227 -0.011893665 -128.59782 0 1518900 -128.59782 -128.59782 -0.0056902021 -0.003039214 -0.0039585237 -0.010072869 -128.59782 0 1519000 -128.59782 -128.59782 -0.00037085908 -0.00059811046 -0.00076620276 0.000251736 -128.59782 0 1519100 -128.59782 -128.59782 -2.1346449e-06 -1.9164085e-06 -2.3857449e-06 -2.1017813e-06 -128.59782 0 1519200 -128.59782 -128.59782 -1.4717736e-08 -5.1308561e-08 1.7921793e-08 -1.0766438e-08 -128.59782 0 1519300 -128.59782 -128.59782 -5.7093407e-09 -4.7616298e-09 -1.0602741e-08 -1.7636514e-09 -128.59782 0 1519323 -128.59782 -128.59782 4.9376482e-09 1.6990025e-09 1.1462173e-08 1.6517692e-09 -128.59782 0 Loop time of 2.86389 on 1 procs for 976 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.595330612 -128.597816634 -128.597816634 Force two-norm initial, final = 0.679497 3.31045e-11 Force max component initial, final = 0.662754 3.21499e-11 Final line search alpha, max atom move = 1 3.21499e-11 Iterations, force evaluations = 976 1952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2347 | 2.2347 | 2.2347 | 0.0 | 78.03 Neigh | 0.22398 | 0.22398 | 0.22398 | 0.0 | 7.82 Comm | 0.11345 | 0.11345 | 0.11345 | 0.0 | 3.96 Output | 0.00025272 | 0.00025272 | 0.00025272 | 0.0 | 0.01 Modify | 0.0010293 | 0.0010293 | 0.0010293 | 0.0 | 0.04 Other | | 0.2905 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48351 ave 48351 max 48351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48351 Ave neighs/atom = 416.819 Neighbor list builds = 116 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1519323 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1519323 -128.64602 -128.64602 -93.07362 24.169501 -15.632286 -287.75808 -128.64602 0 1519400 -128.6496 -128.6496 17.644545 13.086901 11.371162 28.475572 -128.6496 0 1519500 -128.64976 -128.64976 -2.8090993 0.10040998 -2.378115 -6.1495929 -128.64976 0 1519600 -128.64976 -128.64976 -0.076655669 0.059740954 -0.18936363 -0.10034433 -128.64976 0 1519700 -128.64976 -128.64976 0.0086349372 0.027336454 0.069910703 -0.071342345 -128.64976 0 1519800 -128.64976 -128.64976 -0.00093100975 -0.00087020297 -0.0015831343 -0.00033969194 -128.64976 0 1519900 -128.64976 -128.64976 -5.0112788e-06 -5.4949774e-06 -9.0782126e-07 -8.6310378e-06 -128.64976 0 1520000 -128.64976 -128.64976 -9.7164747e-09 -1.5258527e-08 2.3326601e-08 -3.7217498e-08 -128.64976 0 1520100 -128.64976 -128.64976 -5.9214012e-09 -1.6868196e-08 1.2484284e-08 -1.3380292e-08 -128.64976 0 1520110 -128.64976 -128.64976 2.0720498e-10 2.5570149e-09 -1.9193258e-09 -1.6074185e-11 -128.64976 0 Loop time of 2.36269 on 1 procs for 787 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.646019017 -128.649763146 -128.649763146 Force two-norm initial, final = 0.827174 1.08156e-11 Force max component initial, final = 0.8071 7.16896e-12 Final line search alpha, max atom move = 1 7.16896e-12 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7747 | 1.7747 | 1.7747 | 0.0 | 75.12 Neigh | 0.22217 | 0.22217 | 0.22217 | 0.0 | 9.40 Comm | 0.11211 | 0.11211 | 0.11211 | 0.0 | 4.74 Output | 0.0002079 | 0.0002079 | 0.0002079 | 0.0 | 0.01 Modify | 0.00083733 | 0.00083733 | 0.00083733 | 0.0 | 0.04 Other | | 0.2526 | | | 10.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48375 ave 48375 max 48375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48375 Ave neighs/atom = 417.026 Neighbor list builds = 144 Dangerous builds = 104 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1520110 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1520110 -128.70666 -128.70666 -109.32342 25.449712 -17.963109 -335.45686 -128.70666 0 1520200 -128.71164 -128.71164 5.1628371 10.740215 8.0583599 -3.3100635 -128.71164 0 1520300 -128.7118 -128.7118 0.41255509 -0.14228036 0.73742136 0.64252426 -128.7118 0 1520400 -128.71182 -128.71182 0.019652034 0.48360929 -0.15969188 -0.26496131 -128.71182 0 1520500 -128.71182 -128.71182 0.078759887 0.22878452 -0.059310885 0.066806029 -128.71182 0 1520600 -128.71182 -128.71182 0.0024977753 0.046981921 -0.015453097 -0.024035498 -128.71182 0 1520700 -128.71182 -128.71182 1.7240372e-05 0.000966504 3.238314e-05 -0.00094716603 -128.71182 0 1520800 -128.71182 -128.71182 -3.7351664e-05 0.0001311071 -0.00012515056 -0.00011801153 -128.71182 0 1520900 -128.71182 -128.71182 -4.0422616e-10 -4.3120653e-11 -1.2556225e-09 8.606467e-11 -128.71182 0 1521000 -128.71182 -128.71182 -1.741219e-09 -4.2513686e-09 -7.0813074e-10 -2.6415782e-10 -128.71182 0 1521025 -128.71182 -128.71182 2.3897036e-09 8.0065622e-09 -3.8711307e-09 3.0336793e-09 -128.71182 0 Loop time of 2.84682 on 1 procs for 915 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.706663971 -128.711817577 -128.711817577 Force two-norm initial, final = 0.963437 2.64292e-11 Force max component initial, final = 0.940544 2.24377e-11 Final line search alpha, max atom move = 1 2.24377e-11 Iterations, force evaluations = 915 1830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0851 | 2.0851 | 2.0851 | 0.0 | 73.24 Neigh | 0.31491 | 0.31491 | 0.31491 | 0.0 | 11.06 Comm | 0.14602 | 0.14602 | 0.14602 | 0.0 | 5.13 Output | 0.00019789 | 0.00019789 | 0.00019789 | 0.0 | 0.01 Modify | 0.0010126 | 0.0010126 | 0.0010126 | 0.0 | 0.04 Other | | 0.2996 | | | 10.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48390 ave 48390 max 48390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48390 Ave neighs/atom = 417.155 Neighbor list builds = 172 Dangerous builds = 115 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1521025 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1521025 -128.77652 -128.77652 -121.58222 24.507096 -19.354968 -369.8988 -128.77652 0 1521100 -128.78274 -128.78274 -18.061644 7.7455438 -31.063583 -30.866893 -128.78274 0 1521200 -128.78303 -128.78303 1.4112872 3.7038766 -0.42560286 0.95558795 -128.78303 0 1521300 -128.78305 -128.78305 0.14369994 3.1359091 -1.4213924 -1.2834169 -128.78305 0 1521400 -128.78305 -128.78305 -0.086107158 -0.3148025 0.1315563 -0.075075273 -128.78305 0 1521500 -128.78305 -128.78305 0.084449018 0.182948 -0.0064702679 0.07686932 -128.78305 0 1521600 -128.78305 -128.78305 0.017325575 0.023876 -0.028291127 0.056391853 -128.78305 0 1521700 -128.78305 -128.78305 0.056217694 -0.05218106 0.044264992 0.17656915 -128.78305 0 1521800 -128.78305 -128.78305 -0.0030926966 -0.0010900553 -0.0022952503 -0.0058927842 -128.78305 0 1521900 -128.78305 -128.78305 1.242284e-05 1.1735516e-05 1.2643606e-05 1.2889398e-05 -128.78305 0 1522000 -128.78305 -128.78305 -5.2600329e-08 -4.6072636e-08 -6.2293298e-08 -4.9435052e-08 -128.78305 0 1522027 -128.78305 -128.78305 9.4363871e-10 4.0049762e-08 -2.3466247e-08 -1.3752598e-08 -128.78305 0 Loop time of 2.82168 on 1 procs for 1002 steps with 116 atoms 55.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.776518454 -128.783049516 -128.783049516 Force two-norm initial, final = 1.06201 1.38334e-10 Force max component initial, final = 1.03668 1.12182e-10 Final line search alpha, max atom move = 1 1.12182e-10 Iterations, force evaluations = 1002 2004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.084 | 2.084 | 2.084 | 0.0 | 73.86 Neigh | 0.39835 | 0.39835 | 0.39835 | 0.0 | 14.12 Comm | 0.076986 | 0.076986 | 0.076986 | 0.0 | 2.73 Output | 0.00023794 | 0.00023794 | 0.00023794 | 0.0 | 0.01 Modify | 0.001065 | 0.001065 | 0.001065 | 0.0 | 0.04 Other | | 0.261 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48398 ave 48398 max 48398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48398 Ave neighs/atom = 417.224 Neighbor list builds = 209 Dangerous builds = 147 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1522027 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1522027 -128.8537 -128.8537 -129.57577 22.668787 -18.746261 -392.64985 -128.8537 0 1522100 -128.86108 -128.86108 10.684114 -0.19895657 14.655205 17.596095 -128.86108 0 1522200 -128.86122 -128.86122 3.6879215 15.792219 -1.418104 -3.3103506 -128.86122 0 1522300 -128.86123 -128.86123 0.21490587 0.37240933 0.11404565 0.15826263 -128.86123 0 1522400 -128.86123 -128.86123 0.062396934 -1.447424 1.2693481 0.36526677 -128.86123 0 1522500 -128.86123 -128.86123 0.064378087 0.059216318 0.10504905 0.02886889 -128.86123 0 1522600 -128.86123 -128.86123 0.044528701 0.036398362 0.073405154 0.023782586 -128.86123 0 1522700 -128.86123 -128.86123 0.016943501 0.021847518 0.021048637 0.0079343476 -128.86123 0 1522800 -128.86123 -128.86123 5.361403e-06 2.6049434e-05 -0.0001247717 0.00011480647 -128.86123 0 1522900 -128.86123 -128.86123 4.3255272e-07 6.1658969e-06 5.1394509e-07 -5.3821839e-06 -128.86123 0 1522967 -128.86123 -128.86123 -1.2323917e-07 1.336916e-06 -3.227447e-07 -1.3838888e-06 -128.86123 0 Loop time of 2.755 on 1 procs for 940 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.853701642 -128.861229863 -128.861229863 Force two-norm initial, final = 1.12676 7.42098e-09 Force max component initial, final = 1.09993 3.87687e-09 Final line search alpha, max atom move = 1 3.87687e-09 Iterations, force evaluations = 940 1880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0551 | 2.0551 | 2.0551 | 0.0 | 74.60 Neigh | 0.30248 | 0.30248 | 0.30248 | 0.0 | 10.98 Comm | 0.12575 | 0.12575 | 0.12575 | 0.0 | 4.56 Output | 0.00021768 | 0.00021768 | 0.00021768 | 0.0 | 0.01 Modify | 0.0010028 | 0.0010028 | 0.0010028 | 0.0 | 0.04 Other | | 0.2704 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48451 ave 48451 max 48451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48451 Ave neighs/atom = 417.681 Neighbor list builds = 152 Dangerous builds = 105 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1522967 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1522967 -128.93408 -128.93408 -132.7739 15.109298 -16.529322 -396.90169 -128.93408 0 1523000 -128.94099 -128.94099 -9.753625 24.518742 -21.659702 -32.119915 -128.94099 0 1523100 -128.94183 -128.94183 -5.0273525 -7.9431421 -8.488252 1.3493367 -128.94183 0 1523200 -128.94188 -128.94188 0.41082858 0.38046523 -0.026321093 0.8783416 -128.94188 0 1523300 -128.94189 -128.94189 -0.33165881 -0.40431563 -0.15604276 -0.43461803 -128.94189 0 1523400 -128.94189 -128.94189 -0.015883516 -0.082892222 0.0076252811 0.027616393 -128.94189 0 1523500 -128.94189 -128.94189 -0.010280635 -0.030375929 0.017103103 -0.01756908 -128.94189 0 1523600 -128.94189 -128.94189 -0.00010962837 -0.00037469168 0.00051564773 -0.00046984117 -128.94189 0 1523700 -128.94189 -128.94189 -1.5345332e-07 6.3351887e-07 -9.2865671e-07 -1.6522213e-07 -128.94189 0 1523776 -128.94189 -128.94189 4.8097022e-09 1.0204912e-08 1.1254862e-08 -7.0306671e-09 -128.94189 0 Loop time of 2.36098 on 1 procs for 809 steps with 116 atoms 53.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.934079631 -128.941886511 -128.941886511 Force two-norm initial, final = 1.13757 7.08435e-11 Force max component initial, final = 1.11131 3.15e-11 Final line search alpha, max atom move = 1 3.15e-11 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6132 | 1.6132 | 1.6132 | 0.0 | 68.33 Neigh | 0.41392 | 0.41392 | 0.41392 | 0.0 | 17.53 Comm | 0.069023 | 0.069023 | 0.069023 | 0.0 | 2.92 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.01 Modify | 0.0099597 | 0.0099597 | 0.0099597 | 0.0 | 0.42 Other | | 0.2546 | | | 10.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48451 ave 48451 max 48451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48451 Ave neighs/atom = 417.681 Neighbor list builds = 192 Dangerous builds = 141 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1523776 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1523776 -129.01079 -129.01079 -122.29443 7.2244352 -9.7088697 -364.39885 -129.01079 0 1523800 -129.01638 -129.01638 4.833506 4.4008628 21.029657 -10.930002 -129.01638 0 1523900 -129.01742 -129.01742 5.7453233 -1.8773857 7.1191369 11.994219 -129.01742 0 1524000 -129.01746 -129.01746 1.433801 1.2015153 1.4241675 1.6757203 -129.01746 0 1524100 -129.01746 -129.01746 -0.48307742 -1.8926885 0.31642979 0.12702645 -129.01746 0 1524200 -129.01746 -129.01746 -0.40173503 -1.1529633 -0.10647182 0.054230028 -129.01746 0 1524300 -129.01746 -129.01746 -0.0013577361 0.0091685099 -0.032989903 0.019748185 -129.01746 0 1524400 -129.01746 -129.01746 -0.0022893985 -0.0018898708 -0.0030774663 -0.0019008583 -129.01746 0 1524500 -129.01746 -129.01746 0.00013205684 0.00033404494 0.0005698233 -0.00050769773 -129.01746 0 1524543 -129.01746 -129.01746 -4.8829322e-05 -2.6852282e-05 -6.4955425e-05 -5.4680259e-05 -129.01746 0 Loop time of 1.70222 on 1 procs for 767 steps with 116 atoms 70.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.01078666 -129.017462773 -129.017462773 Force two-norm initial, final = 1.04371 2.70762e-07 Force max component initial, final = 1.01981 1.81717e-07 Final line search alpha, max atom move = 1 1.81717e-07 Iterations, force evaluations = 767 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3133 | 1.3133 | 1.3133 | 0.0 | 77.15 Neigh | 0.15601 | 0.15601 | 0.15601 | 0.0 | 9.17 Comm | 0.074753 | 0.074753 | 0.074753 | 0.0 | 4.39 Output | 0.00022578 | 0.00022578 | 0.00022578 | 0.0 | 0.01 Modify | 0.0008142 | 0.0008142 | 0.0008142 | 0.0 | 0.05 Other | | 0.1571 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48523 ave 48523 max 48523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48523 Ave neighs/atom = 418.302 Neighbor list builds = 162 Dangerous builds = 111 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1524543 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1524543 -129.07326 -129.07326 -99.278865 -5.6421979 -2.6061378 -289.58826 -129.07326 0 1524600 -129.07731 -129.07731 7.2033682 4.7291287 15.245868 1.6351082 -129.07731 0 1524700 -129.07742 -129.07742 -0.13459398 -0.088506735 -0.096510256 -0.21876495 -129.07742 0 1524800 -129.07743 -129.07743 -0.24647589 -0.074502775 -0.52174141 -0.14318347 -129.07743 0 1524900 -129.07743 -129.07743 -0.17987932 -1.7000683 1.2028223 -0.042392023 -129.07743 0 1525000 -129.07743 -129.07743 -0.0044374219 0.020775742 -0.045383405 0.011295396 -129.07743 0 1525100 -129.07743 -129.07743 -3.2450697e-06 -3.2594682e-05 -2.1545386e-06 2.5014011e-05 -129.07743 0 1525200 -129.07743 -129.07743 -9.0426256e-07 1.570798e-06 2.6579834e-06 -6.9415691e-06 -129.07743 0 1525300 -129.07743 -129.07743 -4.0912624e-08 -7.4946623e-08 -2.050431e-08 -2.7286938e-08 -129.07743 0 1525307 -129.07743 -129.07743 -1.9927666e-09 4.2279155e-09 1.6033582e-08 -2.6239797e-08 -129.07743 0 Loop time of 2.31921 on 1 procs for 764 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.0732557 -129.077427951 -129.077427951 Force two-norm initial, final = 0.829173 9.34482e-11 Force max component initial, final = 0.810104 7.34095e-11 Final line search alpha, max atom move = 1 7.34095e-11 Iterations, force evaluations = 764 1528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6653 | 1.6653 | 1.6653 | 0.0 | 71.80 Neigh | 0.37251 | 0.37251 | 0.37251 | 0.0 | 16.06 Comm | 0.088283 | 0.088283 | 0.088283 | 0.0 | 3.81 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.01 Modify | 0.00079823 | 0.00079823 | 0.00079823 | 0.0 | 0.03 Other | | 0.1921 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48564 ave 48564 max 48564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48564 Ave neighs/atom = 418.655 Neighbor list builds = 131 Dangerous builds = 86 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1525307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1525307 -129.10925 -129.10925 -56.814259 -19.654727 11.263295 -162.05134 -129.10925 0 1525400 -129.11051 -129.11051 -30.351771 -10.545137 -36.336462 -44.173713 -129.11051 0 1525500 -129.11052 -129.11052 0.10312369 0.21636125 -0.11205717 0.20506699 -129.11052 0 1525600 -129.11053 -129.11053 0.01852142 0.0057613934 0.024149171 0.025653696 -129.11053 0 1525700 -129.11053 -129.11053 0.0077113624 0.010732849 0.0064662841 0.0059349543 -129.11053 0 1525709 -129.11053 -129.11053 -0.00012224123 -0.0036464241 0.0037999757 -0.00052027527 -129.11053 0 Loop time of 1.2494 on 1 procs for 402 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.109251327 -129.110525072 -129.110525072 Force two-norm initial, final = 0.468253 1.48528e-05 Force max component initial, final = 0.453181 1.06247e-05 Final line search alpha, max atom move = 1 1.06247e-05 Iterations, force evaluations = 402 804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85746 | 0.85746 | 0.85746 | 0.0 | 68.63 Neigh | 0.23162 | 0.23162 | 0.23162 | 0.0 | 18.54 Comm | 0.024468 | 0.024468 | 0.024468 | 0.0 | 1.96 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.01 Modify | 0.00046349 | 0.00046349 | 0.00046349 | 0.0 | 0.04 Other | | 0.1353 | | | 10.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48580 ave 48580 max 48580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48580 Ave neighs/atom = 418.793 Neighbor list builds = 96 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1525709 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1525709 -129.11023 -129.11023 -0.80351448 -32.955141 28.112366 2.4322322 -129.11023 0 1525800 -129.11024 -129.11024 0.019320564 0.048322122 0.0082016457 0.001437923 -129.11024 0 1525900 -129.11024 -129.11024 0.0086454284 0.0030856168 -0.00086059618 0.023711265 -129.11024 0 1526000 -129.11024 -129.11024 -0.0035900569 -0.0052410851 -0.0026910451 -0.0028380406 -129.11024 0 1526100 -129.11024 -129.11024 0.00019571569 0.00073028394 -4.0075982e-05 -0.0001030609 -129.11024 0 1526200 -129.11024 -129.11024 7.5783589e-08 1.4648833e-07 9.9014083e-08 -1.8151648e-08 -129.11024 0 1526300 -129.11024 -129.11024 2.4726851e-09 2.1589868e-09 2.473503e-09 2.7855654e-09 -129.11024 0 1526400 -129.11024 -129.11024 -4.4085225e-10 -2.1832987e-10 -4.0284287e-10 -7.0138402e-10 -129.11024 0 Loop time of 1.73924 on 1 procs for 691 steps with 116 atoms 53.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.110233361 -129.1102392 -129.1102392 Force two-norm initial, final = 0.121316 3.77235e-12 Force max component initial, final = 0.0921439 1.96108e-12 Final line search alpha, max atom move = 1 1.96108e-12 Iterations, force evaluations = 691 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5276 | 1.5276 | 1.5276 | 0.0 | 87.83 Neigh | 0.0024598 | 0.0024598 | 0.0024598 | 0.0 | 0.14 Comm | 0.061729 | 0.061729 | 0.061729 | 0.0 | 3.55 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.01 Modify | 0.00076461 | 0.00076461 | 0.00076461 | 0.0 | 0.04 Other | | 0.1465 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48508 ave 48508 max 48508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48508 Ave neighs/atom = 418.172 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1526400 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1526400 -129.07767 -129.07767 53.993453 -45.935553 42.795581 165.12033 -129.07767 0 1526500 -129.0789 -129.0789 0.28291251 -5.0748089 2.5579844 3.3655621 -129.0789 0 1526600 -129.07891 -129.07891 -0.12784698 0.30302238 0.35857243 -1.0451357 -129.07891 0 1526700 -129.07891 -129.07891 -0.060832093 -0.15156381 -0.038786648 0.0078541739 -129.07891 0 1526776 -129.07891 -129.07891 0.030234376 0.029442597 0.020241667 0.041018864 -129.07891 0 Loop time of 1.16903 on 1 procs for 376 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.077666317 -129.078909435 -129.078909435 Force two-norm initial, final = 0.504518 0.000152512 Force max component initial, final = 0.461682 0.000114684 Final line search alpha, max atom move = 1 0.000114684 Iterations, force evaluations = 376 752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91619 | 0.91619 | 0.91619 | 0.0 | 78.37 Neigh | 0.11493 | 0.11493 | 0.11493 | 0.0 | 9.83 Comm | 0.052259 | 0.052259 | 0.052259 | 0.0 | 4.47 Output | 7.7724e-05 | 7.7724e-05 | 7.7724e-05 | 0.0 | 0.01 Modify | 0.0004003 | 0.0004003 | 0.0004003 | 0.0 | 0.03 Other | | 0.08517 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48500 ave 48500 max 48500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48500 Ave neighs/atom = 418.103 Neighbor list builds = 78 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1526776 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1526776 -129.02219 -129.02219 98.772121 -47.945718 51.875946 292.38613 -129.02219 0 1526800 -129.0254 -129.0254 -8.8549082 -13.470741 -9.755294 -3.338689 -129.0254 0 1526900 -129.02581 -129.02581 -1.4203375 -1.6743791 -33.103193 30.516559 -129.02581 0 1527000 -129.02583 -129.02583 -0.014784501 -0.23705286 0.040726077 0.15197328 -129.02583 0 1527100 -129.02583 -129.02583 0.20042761 0.1414523 0.38407367 0.075756854 -129.02583 0 1527200 -129.02583 -129.02583 0.13918966 0.033747594 0.13209993 0.25172144 -129.02583 0 1527300 -129.02583 -129.02583 -0.027422104 -0.035689451 -0.055147992 0.0085711299 -129.02583 0 1527400 -129.02583 -129.02583 -0.046406586 -0.091148689 -0.044507559 -0.0035635103 -129.02583 0 1527500 -129.02583 -129.02583 0.024447556 0.030285235 0.010197352 0.03286008 -129.02583 0 1527600 -129.02583 -129.02583 0.00037830644 0.00028736996 0.00056904173 0.00027850765 -129.02583 0 1527700 -129.02583 -129.02583 8.2688683e-07 5.7769489e-06 -6.4499612e-06 3.1536728e-06 -129.02583 0 1527800 -129.02583 -129.02583 1.8444388e-06 -7.98282e-07 2.3312793e-06 4.0003191e-06 -129.02583 0 1527844 -129.02583 -129.02583 3.2473507e-08 3.3267504e-08 3.6762276e-08 2.739074e-08 -129.02583 0 Loop time of 3.01622 on 1 procs for 1068 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.022191246 -129.025834147 -129.025834147 Force two-norm initial, final = 0.860049 2.82835e-10 Force max component initial, final = 0.817651 1.02825e-10 Final line search alpha, max atom move = 1 1.02825e-10 Iterations, force evaluations = 1068 2136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4124 | 2.4124 | 2.4124 | 0.0 | 79.98 Neigh | 0.17783 | 0.17783 | 0.17783 | 0.0 | 5.90 Comm | 0.12418 | 0.12418 | 0.12418 | 0.0 | 4.12 Output | 0.00024796 | 0.00024796 | 0.00024796 | 0.0 | 0.01 Modify | 0.0011351 | 0.0011351 | 0.0011351 | 0.0 | 0.04 Other | | 0.3004 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48428 ave 48428 max 48428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48428 Ave neighs/atom = 417.483 Neighbor list builds = 96 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1527844 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1527844 -128.95694 -128.95694 121.00192 -52.813455 55.969092 359.85011 -128.95694 0 1527900 -128.96203 -128.96203 -3.7186436 34.020855 -27.089548 -18.087238 -128.96203 0 1528000 -128.96222 -128.96222 0.84706098 0.8212136 0.98330252 0.73666681 -128.96222 0 1528100 -128.96223 -128.96223 -0.23345811 -0.513152 0.065745451 -0.25296779 -128.96223 0 1528200 -128.96223 -128.96223 0.11365602 0.099940751 0.13313032 0.10789699 -128.96223 0 1528300 -128.96223 -128.96223 0.0091564428 0.0091712142 0.0037980834 0.014500031 -128.96223 0 1528400 -128.96223 -128.96223 -0.009548283 0.034334942 -0.023333698 -0.039646093 -128.96223 0 1528500 -128.96223 -128.96223 -0.0029035075 -2.647689e-05 -0.002331755 -0.0063522906 -128.96223 0 1528600 -128.96223 -128.96223 -0.0005192933 -0.0017488553 0.0020204293 -0.0018294538 -128.96223 0 1528700 -128.96223 -128.96223 0.0034008819 0.0045017055 0.0016043738 0.0040965664 -128.96223 0 1528800 -128.96223 -128.96223 0.00084516272 0.0038239536 -0.002245762 0.00095729657 -128.96223 0 1528900 -128.96223 -128.96223 -8.0337006e-08 1.9187773e-06 -3.7352638e-06 1.5754754e-06 -128.96223 0 1529000 -128.96223 -128.96223 2.8007676e-08 6.377596e-08 1.6318938e-08 3.9281309e-09 -128.96223 0 1529009 -128.96223 -128.96223 4.1068829e-09 -3.870345e-08 1.5688547e-08 3.5335552e-08 -128.96223 0 Loop time of 3.35679 on 1 procs for 1165 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.956937136 -128.962226853 -128.962226853 Force two-norm initial, final = 1.05234 1.67857e-10 Force max component initial, final = 1.0066 1.08319e-10 Final line search alpha, max atom move = 1 1.08319e-10 Iterations, force evaluations = 1165 2330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7003 | 2.7003 | 2.7003 | 0.0 | 80.44 Neigh | 0.21968 | 0.21968 | 0.21968 | 0.0 | 6.54 Comm | 0.12642 | 0.12642 | 0.12642 | 0.0 | 3.77 Output | 0.00025129 | 0.00025129 | 0.00025129 | 0.0 | 0.01 Modify | 0.0055633 | 0.0055633 | 0.0055633 | 0.0 | 0.17 Other | | 0.3046 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48424 ave 48424 max 48424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48424 Ave neighs/atom = 417.448 Neighbor list builds = 120 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1529009 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1529009 -129.00671 -129.00671 -81.236205 -16.755713 7.327726 -234.28063 -129.00671 0 1529100 -129.00927 -129.00927 -5.5865193 -5.0508445 -2.9063251 -8.8023883 -129.00927 0 1529200 -129.00932 -129.00932 -0.12988358 -1.3578751 0.04856229 0.91966212 -129.00932 0 1529300 -129.00932 -129.00932 -0.090701248 0.25937438 -0.41670396 -0.11477417 -129.00932 0 1529400 -129.00932 -129.00932 0.011158782 0.61846977 -0.1094127 -0.47558073 -129.00932 0 1529500 -129.00932 -129.00932 0.0035729541 0.003423457 0.00030546778 0.0069899374 -129.00932 0 1529600 -129.00932 -129.00932 0.0071701666 0.0070837871 0.0015850557 0.012841657 -129.00932 0 1529700 -129.00932 -129.00932 -3.9691071e-06 4.8826743e-06 -8.4952907e-05 6.8162912e-05 -129.00932 0 1529800 -129.00932 -129.00932 -2.3277524e-08 -2.5808701e-08 -2.1830827e-08 -2.2193045e-08 -129.00932 0 1529858 -129.00932 -129.00932 -1.9725787e-09 -2.9429548e-09 -1.0289213e-09 -1.94586e-09 -129.00932 0 Loop time of 2.54188 on 1 procs for 849 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.006709392 -129.009318679 -129.009318679 Force two-norm initial, final = 0.672443 1.10296e-11 Force max component initial, final = 0.65558 8.233e-12 Final line search alpha, max atom move = 1 8.233e-12 Iterations, force evaluations = 849 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9176 | 1.9176 | 1.9176 | 0.0 | 75.44 Neigh | 0.29554 | 0.29554 | 0.29554 | 0.0 | 11.63 Comm | 0.11662 | 0.11662 | 0.11662 | 0.0 | 4.59 Output | 0.00019526 | 0.00019526 | 0.00019526 | 0.0 | 0.01 Modify | 0.00087237 | 0.00087237 | 0.00087237 | 0.0 | 0.03 Other | | 0.211 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48416 ave 48416 max 48416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48416 Ave neighs/atom = 417.379 Neighbor list builds = 140 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1529858 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1529858 -128.94189 -128.94189 119.8656 -56.574541 62.593922 353.57743 -128.94189 0 1529900 -128.94667 -128.94667 -13.869945 -29.338547 47.068015 -59.339302 -128.94667 0 1530000 -128.94697 -128.94697 0.059904404 -0.36016276 0.75251503 -0.21263906 -128.94697 0 1530100 -128.94697 -128.94697 -0.059241861 -0.11009635 0.13781387 -0.2054431 -128.94697 0 1530200 -128.94697 -128.94697 -0.00086118027 0.0010163728 -9.3186417e-05 -0.0035067272 -128.94697 0 1530300 -128.94697 -128.94697 -5.2184461e-06 -0.0001237061 -0.000152619 0.00026066975 -128.94697 0 1530378 -128.94697 -128.94697 -2.0022041e-07 -5.9006537e-06 6.1145512e-06 -8.1455868e-07 -128.94697 0 Loop time of 1.61506 on 1 procs for 520 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.94189306 -128.946970503 -128.946970503 Force two-norm initial, final = 1.03922 2.39396e-08 Force max component initial, final = 0.98914 1.71102e-08 Final line search alpha, max atom move = 1 1.71102e-08 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2371 | 1.2371 | 1.2371 | 0.0 | 76.60 Neigh | 0.22211 | 0.22211 | 0.22211 | 0.0 | 13.75 Comm | 0.063959 | 0.063959 | 0.063959 | 0.0 | 3.96 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.01 Modify | 0.00056648 | 0.00056648 | 0.00056648 | 0.0 | 0.04 Other | | 0.09121 | | | 5.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48400 ave 48400 max 48400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48400 Ave neighs/atom = 417.241 Neighbor list builds = 108 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1530378 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1530378 -128.88254 -128.88254 118.13321 -49.614143 55.506394 348.50737 -128.88254 0 1530400 -128.88679 -128.88679 -11.490322 -4.904154 -43.167208 13.600395 -128.88679 0 1530500 -128.8873 -128.8873 0.063760393 0.87858665 -0.12931889 -0.55798658 -128.8873 0 1530600 -128.8873 -128.8873 0.074584492 0.012378934 -0.12391942 0.33529396 -128.8873 0 1530700 -128.8873 -128.8873 0.31084156 0.57197566 0.072671336 0.28787769 -128.8873 0 1530800 -128.88731 -128.88731 0.0018072735 0.0044547732 0.014594003 -0.013626956 -128.88731 0 1530900 -128.88731 -128.88731 -0.00436183 0.0019022241 -0.0075471038 -0.0074406102 -128.88731 0 1531000 -128.88731 -128.88731 0.00064735941 0.00096494455 0.00035688814 0.00062024553 -128.88731 0 1531100 -128.88731 -128.88731 4.7110243e-05 3.896861e-05 3.9487971e-05 6.2874149e-05 -128.88731 0 1531200 -128.88731 -128.88731 -1.8027035e-07 -1.2897903e-07 -2.6061215e-07 -1.5121987e-07 -128.88731 0 1531277 -128.88731 -128.88731 -1.9458763e-09 -3.2813871e-09 -1.4746686e-09 -1.0815732e-09 -128.88731 0 Loop time of 2.61488 on 1 procs for 899 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.882542133 -128.887305164 -128.887305164 Force two-norm initial, final = 1.01838 1.1595e-11 Force max component initial, final = 0.975299 9.18719e-12 Final line search alpha, max atom move = 1 9.18719e-12 Iterations, force evaluations = 899 1798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0718 | 2.0718 | 2.0718 | 0.0 | 79.23 Neigh | 0.21235 | 0.21235 | 0.21235 | 0.0 | 8.12 Comm | 0.049498 | 0.049498 | 0.049498 | 0.0 | 1.89 Output | 0.00021362 | 0.00021362 | 0.00021362 | 0.0 | 0.01 Modify | 0.00092387 | 0.00092387 | 0.00092387 | 0.0 | 0.04 Other | | 0.2801 | | | 10.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48376 ave 48376 max 48376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48376 Ave neighs/atom = 417.034 Neighbor list builds = 88 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1531277 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1531277 -128.83065 -128.83065 103.07381 -44.576328 47.042123 306.75563 -128.83065 0 1531300 -128.834 -128.834 10.653956 25.253701 -3.1458017 9.8539703 -128.834 0 1531400 -128.83439 -128.83439 0.234897 0.35917974 0.45336547 -0.1078542 -128.83439 0 1531500 -128.83441 -128.83441 0.31213969 0.11872716 0.41419914 0.40349277 -128.83441 0 1531600 -128.83441 -128.83441 -0.038066227 -0.050442812 0.018936548 -0.082692416 -128.83441 0 1531700 -128.83441 -128.83441 -0.032731406 -0.066595592 -0.062169292 0.030570667 -128.83441 0 1531800 -128.83441 -128.83441 -0.00099878045 -0.0083701639 -0.00031352672 0.0056873493 -128.83441 0 1531900 -128.83441 -128.83441 -0.0040533852 -0.0060014937 -0.0011180895 -0.0050405725 -128.83441 0 1531945 -128.83441 -128.83441 0.00088414457 0.0040453937 0.0011240849 -0.0025170449 -128.83441 0 Loop time of 2.06154 on 1 procs for 668 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.830651946 -128.834409136 -128.834409136 Force two-norm initial, final = 0.896437 1.38336e-05 Force max component initial, final = 0.858762 1.13296e-05 Final line search alpha, max atom move = 1 1.13296e-05 Iterations, force evaluations = 668 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6263 | 1.6263 | 1.6263 | 0.0 | 78.89 Neigh | 0.19383 | 0.19383 | 0.19383 | 0.0 | 9.40 Comm | 0.080786 | 0.080786 | 0.080786 | 0.0 | 3.92 Output | 0.00015163 | 0.00015163 | 0.00015163 | 0.0 | 0.01 Modify | 0.00071979 | 0.00071979 | 0.00071979 | 0.0 | 0.03 Other | | 0.1597 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48344 ave 48344 max 48344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48344 Ave neighs/atom = 416.759 Neighbor list builds = 122 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1531945 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1531945 -128.78785 -128.78785 86.719838 -34.233321 37.979577 256.41326 -128.78785 0 1532000 -128.79038 -128.79038 8.5098532 11.292809 -2.8659583 17.102709 -128.79038 0 1532100 -128.79048 -128.79048 -0.27824306 -1.3497004 0.68454457 -0.1695733 -128.79048 0 1532200 -128.79048 -128.79048 -0.31939609 -0.27066634 -0.26168129 -0.42584063 -128.79048 0 1532300 -128.79048 -128.79048 -0.25928877 -0.28498009 -0.24243391 -0.25045232 -128.79048 0 1532346 -128.79048 -128.79048 -0.0054989809 0.0062299514 -0.018734271 -0.0039926226 -128.79048 0 Loop time of 1.25906 on 1 procs for 401 steps with 116 atoms 50.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.787849715 -128.790477796 -128.790477796 Force two-norm initial, final = 0.747568 7.12285e-05 Force max component initial, final = 0.718059 5.24762e-05 Final line search alpha, max atom move = 1 5.24762e-05 Iterations, force evaluations = 401 802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95747 | 0.95747 | 0.95747 | 0.0 | 76.05 Neigh | 0.14858 | 0.14858 | 0.14858 | 0.0 | 11.80 Comm | 0.025329 | 0.025329 | 0.025329 | 0.0 | 2.01 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.01 Modify | 0.00042605 | 0.00042605 | 0.00042605 | 0.0 | 0.03 Other | | 0.1271 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48368 ave 48368 max 48368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48368 Ave neighs/atom = 416.966 Neighbor list builds = 92 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1532346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1532346 -128.75493 -128.75493 65.919733 -28.117769 28.16374 197.71323 -128.75493 0 1532400 -128.75644 -128.75644 0.92626637 1.0280063 0.20731054 1.5434823 -128.75644 0 1532500 -128.75651 -128.75651 1.5918448 -0.77877697 1.3040771 4.2502344 -128.75651 0 1532600 -128.75651 -128.75651 0.058722905 -0.34148033 0.31722197 0.20042708 -128.75651 0 1532700 -128.75651 -128.75651 -0.36102277 -0.55564051 -0.26849095 -0.25893684 -128.75651 0 1532800 -128.75651 -128.75651 -0.033414464 -0.010608985 -0.050616096 -0.03901831 -128.75651 0 1532900 -128.75651 -128.75651 -0.02678867 -0.011881068 -0.046818464 -0.021666477 -128.75651 0 1533000 -128.75651 -128.75651 -0.03911575 -0.016128043 -0.072039496 -0.029179711 -128.75651 0 1533100 -128.75651 -128.75651 0.0011726069 -0.020503929 0.021133173 0.0028885767 -128.75651 0 1533200 -128.75651 -128.75651 1.8175556e-05 5.7924205e-05 -1.6654519e-05 1.3256981e-05 -128.75651 0 1533300 -128.75651 -128.75651 -8.5282635e-08 1.5339018e-08 -8.6351465e-09 -2.6255178e-07 -128.75651 0 1533341 -128.75651 -128.75651 -6.9653833e-07 -2.8533431e-07 -9.6359254e-07 -8.4068814e-07 -128.75651 0 Loop time of 2.97891 on 1 procs for 995 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.754928136 -128.756507025 -128.756507025 Force two-norm initial, final = 0.576647 3.68614e-09 Force max component initial, final = 0.553829 2.69971e-09 Final line search alpha, max atom move = 1 2.69971e-09 Iterations, force evaluations = 995 1990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3797 | 2.3797 | 2.3797 | 0.0 | 79.89 Neigh | 0.1555 | 0.1555 | 0.1555 | 0.0 | 5.22 Comm | 0.0968 | 0.0968 | 0.0968 | 0.0 | 3.25 Output | 0.00023627 | 0.00023627 | 0.00023627 | 0.0 | 0.01 Modify | 0.0010953 | 0.0010953 | 0.0010953 | 0.0 | 0.04 Other | | 0.3456 | | | 11.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48400 ave 48400 max 48400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48400 Ave neighs/atom = 417.241 Neighbor list builds = 82 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1533341 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1533341 -128.73219 -128.73219 45.437771 -20.922537 19.58281 137.65304 -128.73219 0 1533400 -128.73294 -128.73294 12.050245 22.065391 5.4917581 8.5935871 -128.73294 0 1533500 -128.73296 -128.73296 -0.32201519 0.36503189 -0.53197928 -0.7990982 -128.73296 0 1533600 -128.73296 -128.73296 0.29207939 0.341306 0.6741553 -0.13922312 -128.73296 0 1533700 -128.73296 -128.73296 -0.20908123 -0.33002915 -0.083997624 -0.21321693 -128.73296 0 1533800 -128.73296 -128.73296 -0.1024765 -0.097176921 -0.073102946 -0.13714964 -128.73296 0 1533900 -128.73296 -128.73296 -0.020416037 -0.077370796 0.035499595 -0.01937691 -128.73296 0 1534000 -128.73296 -128.73296 -0.0083243969 0.0018860138 -0.037722478 0.010863273 -128.73296 0 1534100 -128.73296 -128.73296 0.0038046784 0.0051948104 0.0039818708 0.0022373539 -128.73296 0 1534200 -128.73296 -128.73296 -3.643269e-05 8.0582449e-06 4.9369836e-06 -0.0001222933 -128.73296 0 1534300 -128.73296 -128.73296 -4.7810276e-08 -9.2754929e-09 -8.5219747e-08 -4.8935589e-08 -128.73296 0 1534400 -128.73296 -128.73296 4.5376786e-09 4.8674016e-09 5.2297203e-09 3.5159139e-09 -128.73296 0 1534454 -128.73296 -128.73296 -5.4976275e-11 -1.8152487e-10 1.1493712e-10 -9.8341072e-11 -128.73296 0 Loop time of 3.0653 on 1 procs for 1113 steps with 116 atoms 58.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.732193935 -128.73295926 -128.73295926 Force two-norm initial, final = 0.401878 1.35318e-12 Force max component initial, final = 0.385673 5.08682e-13 Final line search alpha, max atom move = 1 5.08682e-13 Iterations, force evaluations = 1113 2226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4906 | 2.4906 | 2.4906 | 0.0 | 81.25 Neigh | 0.13756 | 0.13756 | 0.13756 | 0.0 | 4.49 Comm | 0.12529 | 0.12529 | 0.12529 | 0.0 | 4.09 Output | 0.00026393 | 0.00026393 | 0.00026393 | 0.0 | 0.01 Modify | 0.0017445 | 0.0017445 | 0.0017445 | 0.0 | 0.06 Other | | 0.3098 | | | 10.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48400 ave 48400 max 48400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48400 Ave neighs/atom = 417.241 Neighbor list builds = 78 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1534454 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1534454 -128.71977 -128.71977 25.234563 -8.6892635 10.098354 74.294599 -128.71977 0 1534500 -128.71999 -128.71999 4.9608811 -1.9899001 7.6319062 9.2406371 -128.71999 0 1534600 -128.72001 -128.72001 -0.27557719 -0.43368106 -0.22928149 -0.16376903 -128.72001 0 1534700 -128.72001 -128.72001 -0.17601698 -0.41833274 -0.10050256 -0.0092156439 -128.72001 0 1534800 -128.72001 -128.72001 -0.14084182 -0.26933281 -0.038067951 -0.1151247 -128.72001 0 1534900 -128.72001 -128.72001 -0.016293602 -0.0092703284 -0.010217145 -0.029393332 -128.72001 0 1535000 -128.72001 -128.72001 -0.01870961 -0.024863 -0.0288163 -0.0024495302 -128.72001 0 1535085 -128.72001 -128.72001 0.016483532 0.0091716972 0.022511261 0.017767639 -128.72001 0 Loop time of 1.48847 on 1 procs for 631 steps with 116 atoms 72.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.719774614 -128.720007013 -128.720007013 Force two-norm initial, final = 0.215936 0.000116808 Force max component initial, final = 0.208189 6.30862e-05 Final line search alpha, max atom move = 1 6.30862e-05 Iterations, force evaluations = 631 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2209 | 1.2209 | 1.2209 | 0.0 | 82.02 Neigh | 0.056458 | 0.056458 | 0.056458 | 0.0 | 3.79 Comm | 0.040999 | 0.040999 | 0.040999 | 0.0 | 2.75 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.01 Modify | 0.00082135 | 0.00082135 | 0.00082135 | 0.0 | 0.06 Other | | 0.1691 | | | 11.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48400 ave 48400 max 48400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48400 Ave neighs/atom = 417.241 Neighbor list builds = 48 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1535085 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1535085 -128.71763 -128.71763 4.2630859 -3.0077608 1.8834312 13.913587 -128.71763 0 1535100 -128.71764 -128.71764 -1.1557646 -0.56700515 -0.96983316 -1.9304554 -128.71764 0 1535200 -128.71764 -128.71764 -0.19059161 -0.46074615 0.2990367 -0.41006538 -128.71764 0 1535300 -128.71764 -128.71764 -0.17470123 -0.27766444 0.016633019 -0.26307227 -128.71764 0 1535400 -128.71764 -128.71764 0.091936326 -0.041089509 0.15516878 0.1617297 -128.71764 0 1535500 -128.71764 -128.71764 -0.029240304 -0.046528355 0.010595206 -0.051787762 -128.71764 0 1535600 -128.71764 -128.71764 0.0024797344 -0.0067810337 0.0041785026 0.010041734 -128.71764 0 1535643 -128.71764 -128.71764 0.00047697773 0.0045289294 -0.00081477258 -0.0022832236 -128.71764 0 Loop time of 1.44905 on 1 procs for 558 steps with 116 atoms 64.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.717631976 -128.717640259 -128.717640259 Force two-norm initial, final = 0.0410507 1.45923e-05 Force max component initial, final = 0.0389921 1.26923e-05 Final line search alpha, max atom move = 1 1.26923e-05 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1838 | 1.1838 | 1.1838 | 0.0 | 81.69 Neigh | 0.02289 | 0.02289 | 0.02289 | 0.0 | 1.58 Comm | 0.074021 | 0.074021 | 0.074021 | 0.0 | 5.11 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.01 Modify | 0.00071526 | 0.00071526 | 0.00071526 | 0.0 | 0.05 Other | | 0.1675 | | | 11.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48365 ave 48365 max 48365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48365 Ave neighs/atom = 416.94 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1535643 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1535643 -128.72578 -128.72578 -15.893682 6.1106944 -6.601696 -47.190045 -128.72578 0 1535700 -128.72587 -128.72587 -1.5689024 -0.82649054 -3.9938405 0.11362367 -128.72587 0 1535800 -128.72587 -128.72587 0.0081110549 -0.24233525 0.23257019 0.03409822 -128.72587 0 1535900 -128.72587 -128.72587 0.027254306 -0.069927134 -0.035154405 0.18684446 -128.72587 0 1536000 -128.72587 -128.72587 -0.00080730258 0.0031757229 0.0021509667 -0.0077485973 -128.72587 0 1536100 -128.72587 -128.72587 -0.00015086345 0.00033690464 -2.4488476e-05 -0.0007650065 -128.72587 0 1536200 -128.72587 -128.72587 -2.6813586e-06 -2.0438576e-06 -6.9387695e-06 9.3855125e-07 -128.72587 0 1536300 -128.72587 -128.72587 -1.0469215e-08 9.2380554e-08 -3.8195271e-08 -8.5592928e-08 -128.72587 0 1536400 -128.72587 -128.72587 -4.7381694e-09 -4.3959102e-09 -5.7158324e-09 -4.1027655e-09 -128.72587 0 1536500 -128.72587 -128.72587 2.7928288e-10 1.3272746e-10 9.4220078e-10 -2.370796e-10 -128.72587 0 1536502 -128.72587 -128.72587 6.8827347e-10 7.6393782e-10 1.9588181e-10 1.1050008e-09 -128.72587 0 Loop time of 2.10183 on 1 procs for 859 steps with 116 atoms 62.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.725780558 -128.725871101 -128.725871101 Force two-norm initial, final = 0.137174 4.05723e-12 Force max component initial, final = 0.13225 3.09676e-12 Final line search alpha, max atom move = 1 3.09676e-12 Iterations, force evaluations = 859 1718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7341 | 1.7341 | 1.7341 | 0.0 | 82.51 Neigh | 0.050931 | 0.050931 | 0.050931 | 0.0 | 2.42 Comm | 0.048669 | 0.048669 | 0.048669 | 0.0 | 2.32 Output | 0.00022745 | 0.00022745 | 0.00022745 | 0.0 | 0.01 Modify | 0.00096965 | 0.00096965 | 0.00096965 | 0.0 | 0.05 Other | | 0.2669 | | | 12.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48389 ave 48389 max 48389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48389 Ave neighs/atom = 417.147 Neighbor list builds = 34 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1536502 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1536502 -128.7442 -128.7442 -33.167985 17.208021 -14.104176 -102.6078 -128.7442 0 1536600 -128.74465 -128.74465 -1.4700761 -2.4203032 -2.1708398 0.1809148 -128.74465 0 1536700 -128.74466 -128.74466 -0.081345756 0.31739952 -0.22159449 -0.3398423 -128.74466 0 1536760 -128.74466 -128.74466 0.0056942721 0.030914109 -0.0020847025 -0.01174659 -128.74466 0 Loop time of 0.558164 on 1 procs for 258 steps with 116 atoms 79.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.744195332 -128.744655247 -128.744655247 Force two-norm initial, final = 0.300165 0.000113107 Force max component initial, final = 0.287541 8.66196e-05 Final line search alpha, max atom move = 1 8.66196e-05 Iterations, force evaluations = 258 516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39355 | 0.39355 | 0.39355 | 0.0 | 70.51 Neigh | 0.10194 | 0.10194 | 0.10194 | 0.0 | 18.26 Comm | 0.0204 | 0.0204 | 0.0204 | 0.0 | 3.65 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.01 Modify | 0.00028682 | 0.00028682 | 0.00028682 | 0.0 | 0.05 Other | | 0.04195 | | | 7.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48421 ave 48421 max 48421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48421 Ave neighs/atom = 417.422 Neighbor list builds = 70 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1536760 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1536760 -128.7728 -128.7728 -52.58964 22.072051 -21.918708 -157.92226 -128.7728 0 1536800 -128.77382 -128.77382 -1.4280161 -1.7516798 -1.6479711 -0.88439752 -128.77382 0 1536900 -128.7739 -128.7739 -1.610189 -1.1311253 -2.3485324 -1.3509093 -128.7739 0 1537000 -128.77391 -128.77391 -0.047761539 -0.11531698 0.23786632 -0.26583395 -128.77391 0 1537100 -128.77391 -128.77391 0.0066200231 -0.11411239 0.058784231 0.075188225 -128.77391 0 1537200 -128.77391 -128.77391 0.15529078 0.065655657 0.25291495 0.14730172 -128.77391 0 1537227 -128.77391 -128.77391 -0.0055738934 -0.0068490995 -0.0046412498 -0.0052313309 -128.77391 0 Loop time of 0.948031 on 1 procs for 467 steps with 116 atoms 79.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.772799323 -128.773909121 -128.773909121 Force two-norm initial, final = 0.460193 3.11816e-05 Force max component initial, final = 0.442498 1.91871e-05 Final line search alpha, max atom move = 1 1.91871e-05 Iterations, force evaluations = 467 934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.696 | 0.696 | 0.696 | 0.0 | 73.42 Neigh | 0.14834 | 0.14834 | 0.14834 | 0.0 | 15.65 Comm | 0.031243 | 0.031243 | 0.031243 | 0.0 | 3.30 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.01 Modify | 0.00048542 | 0.00048542 | 0.00048542 | 0.0 | 0.05 Other | | 0.07183 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48477 ave 48477 max 48477 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48477 Ave neighs/atom = 417.905 Neighbor list builds = 109 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1537227 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1537227 -128.81143 -128.81143 -69.383366 28.337374 -28.82719 -207.66028 -128.81143 0 1537300 -128.81329 -128.81329 -9.8990177 -6.584845 8.7604474 -31.872655 -128.81329 0 1537400 -128.81337 -128.81337 3.9518133 1.2301875 -0.36037507 10.985628 -128.81337 0 1537500 -128.8134 -128.8134 0.064977032 0.014436577 0.038090599 0.14240392 -128.8134 0 1537600 -128.8134 -128.8134 -0.0087329712 0.083011802 -0.095763934 -0.013446782 -128.8134 0 1537700 -128.8134 -128.8134 -0.059110242 -0.095580439 -0.037948715 -0.043801572 -128.8134 0 1537800 -128.8134 -128.8134 -0.006379392 -0.0098071069 -0.0036216402 -0.005709429 -128.8134 0 1537806 -128.8134 -128.8134 -0.0060227335 -0.010906205 -0.0012024504 -0.0059595453 -128.8134 0 Loop time of 0.986831 on 1 procs for 579 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.811426172 -128.813398068 -128.813398068 Force two-norm initial, final = 0.605015 4.15509e-05 Force max component initial, final = 0.581755 3.05447e-05 Final line search alpha, max atom move = 1 3.05447e-05 Iterations, force evaluations = 579 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65987 | 0.65987 | 0.65987 | 0.0 | 66.87 Neigh | 0.20271 | 0.20271 | 0.20271 | 0.0 | 20.54 Comm | 0.041092 | 0.041092 | 0.041092 | 0.0 | 4.16 Output | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 0.02 Modify | 0.00061107 | 0.00061107 | 0.00061107 | 0.0 | 0.06 Other | | 0.08239 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48517 ave 48517 max 48517 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48517 Ave neighs/atom = 418.25 Neighbor list builds = 216 Dangerous builds = 156 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1537806 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1537806 -128.85946 -128.85946 -84.621223 35.276859 -36.152993 -252.98754 -128.85946 0 1537900 -128.86239 -128.86239 -0.17823297 -4.0447594 -0.7811958 4.2912563 -128.86239 0 1538000 -128.86243 -128.86243 -1.2431363 -1.2361644 -0.071205669 -2.4220388 -128.86243 0 1538100 -128.86243 -128.86243 0.084191603 0.1758794 0.022301845 0.054393559 -128.86243 0 1538200 -128.86243 -128.86243 -0.036317068 -0.040253652 -0.047917773 -0.020779779 -128.86243 0 1538300 -128.86243 -128.86243 -0.1629112 -0.28364929 0.13113131 -0.33621563 -128.86243 0 1538400 -128.86243 -128.86243 -0.0037120827 -0.0047150252 -0.0028188119 -0.0036024109 -128.86243 0 1538500 -128.86243 -128.86243 -0.0048686346 -0.0087995821 -0.011864078 0.0060577568 -128.86243 0 1538600 -128.86243 -128.86243 -4.7886624e-05 -0.00020277042 0.00032350671 -0.00026439616 -128.86243 0 1538655 -128.86243 -128.86243 5.6765056e-07 5.741909e-07 5.5248971e-07 5.7627106e-07 -128.86243 0 Loop time of 2.49506 on 1 procs for 849 steps with 116 atoms 56.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.859457416 -128.862432591 -128.862432591 Force two-norm initial, final = 0.737663 3.40829e-09 Force max component initial, final = 0.708564 1.61405e-09 Final line search alpha, max atom move = 1 1.61405e-09 Iterations, force evaluations = 849 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9136 | 1.9136 | 1.9136 | 0.0 | 76.69 Neigh | 0.14914 | 0.14914 | 0.14914 | 0.0 | 5.98 Comm | 0.15767 | 0.15767 | 0.15767 | 0.0 | 6.32 Output | 0.00022316 | 0.00022316 | 0.00022316 | 0.0 | 0.01 Modify | 0.0010118 | 0.0010118 | 0.0010118 | 0.0 | 0.04 Other | | 0.2734 | | | 10.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48501 ave 48501 max 48501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48501 Ave neighs/atom = 418.112 Neighbor list builds = 144 Dangerous builds = 101 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1538655 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1538655 -128.91548 -128.91548 -96.622434 42.249641 -44.160792 -287.95615 -128.91548 0 1538700 -128.91923 -128.91923 -6.8398221 -6.9312203 -10.672506 -2.9157401 -128.91923 0 1538800 -128.91942 -128.91942 -0.031719183 0.33604127 0.57750964 -1.0087085 -128.91942 0 1538900 -128.91942 -128.91942 -0.011968453 -0.046124134 -0.0060010372 0.016219813 -128.91942 0 1539000 -128.91942 -128.91942 0.0039949951 -0.0046432259 0.03015817 -0.013529958 -128.91942 0 1539100 -128.91942 -128.91942 0.0044317531 0.0030204156 0.0021190915 0.008155752 -128.91942 0 1539200 -128.91942 -128.91942 -1.1892546e-06 -6.3111147e-06 -1.1826318e-05 1.4569669e-05 -128.91942 0 1539300 -128.91942 -128.91942 -1.5237458e-07 1.1096636e-08 1.9398095e-08 -4.8761847e-07 -128.91942 0 1539400 -128.91942 -128.91942 -2.8893899e-10 -5.9451374e-08 -7.2642197e-09 6.5848777e-08 -128.91942 0 1539436 -128.91942 -128.91942 -6.5289006e-09 -7.5360722e-09 -7.1991077e-09 -4.8515217e-09 -128.91942 0 Loop time of 2.02814 on 1 procs for 781 steps with 116 atoms 64.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.915484481 -128.919418035 -128.919418035 Force two-norm initial, final = 0.841623 3.69402e-11 Force max component initial, final = 0.806262 2.10915e-11 Final line search alpha, max atom move = 1 2.10915e-11 Iterations, force evaluations = 781 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.514 | 1.514 | 1.514 | 0.0 | 74.65 Neigh | 0.18095 | 0.18095 | 0.18095 | 0.0 | 8.92 Comm | 0.083691 | 0.083691 | 0.083691 | 0.0 | 4.13 Output | 0.00022316 | 0.00022316 | 0.00022316 | 0.0 | 0.01 Modify | 0.013653 | 0.013653 | 0.013653 | 0.0 | 0.67 Other | | 0.2356 | | | 11.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48493 ave 48493 max 48493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48493 Ave neighs/atom = 418.043 Neighbor list builds = 112 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1539436 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1539436 -128.97675 -128.97675 -106.24902 44.643961 -51.629077 -311.76195 -128.97675 0 1539500 -128.9812 -128.9812 -3.654017 6.5044887 -2.7890332 -14.677506 -128.9812 0 1539600 -128.98134 -128.98134 -0.77437176 -0.39186838 1.4786545 -3.4099014 -128.98134 0 1539700 -128.98134 -128.98134 0.1653294 -0.096321062 0.38778558 0.20452367 -128.98134 0 1539800 -128.98134 -128.98134 -0.10116739 -0.052072228 -0.097864312 -0.15356564 -128.98134 0 1539900 -128.98134 -128.98134 0.009276018 0.048598788 0.016296511 -0.037067245 -128.98134 0 1540000 -128.98134 -128.98134 -0.029301522 -0.058211583 -0.032015397 0.0023224149 -128.98134 0 1540100 -128.98134 -128.98134 0.036393296 0.053233607 0.033999126 0.021947156 -128.98134 0 1540200 -128.98134 -128.98134 -0.0001669013 0.00093065946 -0.0017986946 0.00036733127 -128.98134 0 1540214 -128.98134 -128.98134 0.0020314335 0.0026635351 0.0021382281 0.0012925373 -128.98134 0 Loop time of 1.54681 on 1 procs for 778 steps with 116 atoms 84.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.97675492 -128.981344818 -128.981344818 Force two-norm initial, final = 0.911868 1.23701e-05 Force max component initial, final = 0.872622 7.45163e-06 Final line search alpha, max atom move = 1 7.45163e-06 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1512 | 1.1512 | 1.1512 | 0.0 | 74.43 Neigh | 0.17718 | 0.17718 | 0.17718 | 0.0 | 11.45 Comm | 0.068853 | 0.068853 | 0.068853 | 0.0 | 4.45 Output | 0.00020075 | 0.00020075 | 0.00020075 | 0.0 | 0.01 Modify | 0.00088143 | 0.00088143 | 0.00088143 | 0.0 | 0.06 Other | | 0.1485 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48501 ave 48501 max 48501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48501 Ave neighs/atom = 418.112 Neighbor list builds = 144 Dangerous builds = 103 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1540214 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1540214 -129.03816 -129.03816 -101.45521 50.154826 -55.339375 -299.1811 -129.03816 0 1540300 -129.04248 -129.04248 -1.1955051 -0.37992397 -1.6839915 -1.5225997 -129.04248 0 1540400 -129.04255 -129.04255 0.13389615 0.14833117 0.68264882 -0.42929154 -129.04255 0 1540500 -129.04255 -129.04255 0.02247335 0.10795617 -0.14041825 0.099882132 -129.04255 0 1540600 -129.04255 -129.04255 -0.07392234 -0.25807543 0.14995101 -0.1136426 -129.04255 0 1540700 -129.04255 -129.04255 0.0011074274 0.0014310801 0.003414707 -0.001523505 -129.04255 0 1540800 -129.04255 -129.04255 -9.6161647e-05 -0.0013384376 -0.00015769231 0.0012076449 -129.04255 0 1540900 -129.04255 -129.04255 8.6079129e-09 2.2007923e-06 -3.9893514e-06 1.8143829e-06 -129.04255 0 1541000 -129.04255 -129.04255 -2.0410877e-10 2.4947328e-09 -2.4895539e-09 -6.1750518e-10 -129.04255 0 1541043 -129.04255 -129.04255 3.8140978e-10 -1.6936121e-09 5.8485972e-09 -3.0107558e-09 -129.04255 0 Loop time of 1.4678 on 1 procs for 829 steps with 116 atoms 93.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.038155145 -129.04255206 -129.04255206 Force two-norm initial, final = 0.88144 2.31579e-11 Force max component initial, final = 0.837105 1.63602e-11 Final line search alpha, max atom move = 1 1.63602e-11 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.072 | 1.072 | 1.072 | 0.0 | 73.04 Neigh | 0.19885 | 0.19885 | 0.19885 | 0.0 | 13.55 Comm | 0.053664 | 0.053664 | 0.053664 | 0.0 | 3.66 Output | 0.0001905 | 0.0001905 | 0.0001905 | 0.0 | 0.01 Modify | 0.00092292 | 0.00092292 | 0.00092292 | 0.0 | 0.06 Other | | 0.1422 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48517 ave 48517 max 48517 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48517 Ave neighs/atom = 418.25 Neighbor list builds = 144 Dangerous builds = 104 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1541043 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1541043 -129.09121 -129.09121 -87.660111 50.539373 -56.705652 -256.81405 -129.09121 0 1541100 -129.09428 -129.09428 16.112726 -4.3370481 29.084239 23.590988 -129.09428 0 1541200 -129.09441 -129.09441 1.3191862 0.86901222 4.2616253 -1.1730789 -129.09441 0 1541300 -129.09441 -129.09441 0.045431846 0.033312494 0.023886802 0.079096243 -129.09441 0 1541400 -129.09441 -129.09441 0.042605261 0.069021509 0.032291098 0.026503178 -129.09441 0 1541500 -129.09441 -129.09441 -0.0066747602 -0.0064083575 -0.0072088169 -0.006407106 -129.09441 0 1541600 -129.09441 -129.09441 -0.00026990495 -0.00022778774 -0.00015692432 -0.00042500279 -129.09441 0 1541700 -129.09441 -129.09441 -1.2776506e-06 0.00010041698 -4.6335662e-05 -5.7914274e-05 -129.09441 0 1541800 -129.09441 -129.09441 -3.6558669e-08 -4.2371309e-08 -3.2698993e-08 -3.4605704e-08 -129.09441 0 1541900 -129.09441 -129.09441 9.6971313e-10 2.2405134e-09 3.3480759e-10 3.3381839e-10 -129.09441 0 1541922 -129.09441 -129.09441 -2.5757597e-10 -1.2004645e-09 -1.6980641e-10 5.9754295e-10 -129.09441 0 Loop time of 1.90893 on 1 procs for 879 steps with 116 atoms 74.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.09121023 -129.094407354 -129.094407354 Force two-norm initial, final = 0.764806 4.44988e-12 Force max component initial, final = 0.718319 3.35621e-12 Final line search alpha, max atom move = 1 3.35621e-12 Iterations, force evaluations = 879 1758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.437 | 1.437 | 1.437 | 0.0 | 75.28 Neigh | 0.16673 | 0.16673 | 0.16673 | 0.0 | 8.73 Comm | 0.10397 | 0.10397 | 0.10397 | 0.0 | 5.45 Output | 0.00020933 | 0.00020933 | 0.00020933 | 0.0 | 0.01 Modify | 0.0010016 | 0.0010016 | 0.0010016 | 0.0 | 0.05 Other | | 0.2 | | | 10.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48581 ave 48581 max 48581 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48581 Ave neighs/atom = 418.802 Neighbor list builds = 116 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1541922 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1541922 -129.12465 -129.12465 -52.444651 51.340215 -52.055026 -156.61914 -129.12465 0 1542000 -129.12584 -129.12584 2.2450449 3.8254073 -1.9263018 4.8360293 -129.12584 0 1542100 -129.12587 -129.12587 -0.31976664 -0.3116088 -0.77605331 0.1283622 -129.12587 0 1542200 -129.12587 -129.12587 -0.0098822349 -0.031021251 -0.018875235 0.020249781 -129.12587 0 1542300 -129.12587 -129.12587 -0.00021266158 -0.0038943531 0.0037846785 -0.00052831014 -129.12587 0 1542400 -129.12587 -129.12587 2.2648842e-05 2.865925e-05 1.5879266e-05 2.340801e-05 -129.12587 0 1542500 -129.12587 -129.12587 -1.3109096e-06 -1.2632445e-06 -1.2023099e-06 -1.4671744e-06 -129.12587 0 1542541 -129.12587 -129.12587 -5.6397347e-08 -6.3293211e-08 -8.5035574e-10 -1.0504848e-07 -129.12587 0 Loop time of 1.32829 on 1 procs for 619 steps with 116 atoms 70.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.12465327 -129.125865645 -129.125865645 Force two-norm initial, final = 0.492798 4.2463e-10 Force max component initial, final = 0.437946 2.93756e-10 Final line search alpha, max atom move = 1 2.93756e-10 Iterations, force evaluations = 619 1238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0224 | 1.0224 | 1.0224 | 0.0 | 76.97 Neigh | 0.11778 | 0.11778 | 0.11778 | 0.0 | 8.87 Comm | 0.056414 | 0.056414 | 0.056414 | 0.0 | 4.25 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.01 Modify | 0.00065875 | 0.00065875 | 0.00065875 | 0.0 | 0.05 Other | | 0.1309 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48629 ave 48629 max 48629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48629 Ave neighs/atom = 419.216 Neighbor list builds = 105 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1542541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1542541 -129.12694 -129.12694 -1.7173039 46.300894 -42.690414 -8.7623912 -129.12694 0 1542600 -129.12695 -129.12695 0.065484944 0.22638898 0.029912216 -0.059846365 -129.12695 0 1542700 -129.12695 -129.12695 -0.0097320471 0.039494364 0.016976449 -0.085666954 -129.12695 0 1542777 -129.12695 -129.12695 -0.0060131295 -0.025140327 0.012340937 -0.0052399983 -129.12695 0 Loop time of 0.322528 on 1 procs for 236 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.12693607 -129.12695162 -129.12695162 Force two-norm initial, final = 0.177849 8.4276e-05 Force max component initial, final = 0.129448 7.02798e-05 Final line search alpha, max atom move = 1 7.02798e-05 Iterations, force evaluations = 236 472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26746 | 0.26746 | 0.26746 | 0.0 | 82.93 Neigh | 0.010174 | 0.010174 | 0.010174 | 0.0 | 3.15 Comm | 0.011834 | 0.011834 | 0.011834 | 0.0 | 3.67 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.01 Modify | 0.00022864 | 0.00022864 | 0.00022864 | 0.0 | 0.07 Other | | 0.03279 | | | 10.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48621 ave 48621 max 48621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48621 Ave neighs/atom = 419.147 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1542777 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1542777 -129.093 -129.093 60.644312 37.989119 -26.831537 170.77535 -129.093 0 1542800 -129.09413 -129.09413 -4.5721264 10.813691 -24.489264 -0.040806135 -129.09413 0 1542900 -129.09426 -129.09426 -1.210654 -1.0805891 -2.3007647 -0.25060834 -129.09426 0 1543000 -129.09428 -129.09428 -0.42388136 -0.23939266 -0.36870121 -0.66355021 -129.09428 0 1543100 -129.09428 -129.09428 0.18070306 -0.16064971 0.33800319 0.36475569 -129.09428 0 1543200 -129.09428 -129.09428 0.033160804 0.083980608 -0.021482087 0.036983891 -129.09428 0 1543300 -129.09428 -129.09428 0.026686596 0.028585918 0.025003122 0.026470746 -129.09428 0 1543400 -129.09428 -129.09428 0.00098068152 -0.0019530582 -0.0065315248 0.011426628 -129.09428 0 1543500 -129.09428 -129.09428 0.00019355449 -0.00045224447 0.00097242936 6.0478593e-05 -129.09428 0 1543600 -129.09428 -129.09428 8.8341075e-07 -0.00010328185 2.2456747e-05 8.3475333e-05 -129.09428 0 1543700 -129.09428 -129.09428 -2.4121936e-08 -1.5982536e-06 1.7334183e-06 -2.0753057e-07 -129.09428 0 1543800 -129.09428 -129.09428 1.4567241e-10 1.2976749e-11 5.7526953e-10 -1.5122905e-10 -129.09428 0 1543846 -129.09428 -129.09428 -6.2678526e-10 -8.7879886e-10 -1.1152531e-09 1.1369616e-10 -129.09428 0 Loop time of 1.5933 on 1 procs for 1069 steps with 116 atoms 94.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.092996972 -129.094275565 -129.094275565 Force two-norm initial, final = 0.50575 4.19489e-12 Force max component initial, final = 0.47745 3.11869e-12 Final line search alpha, max atom move = 1 3.11869e-12 Iterations, force evaluations = 1069 2138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2565 | 1.2565 | 1.2565 | 0.0 | 78.86 Neigh | 0.10758 | 0.10758 | 0.10758 | 0.0 | 6.75 Comm | 0.076228 | 0.076228 | 0.076228 | 0.0 | 4.78 Output | 0.00027037 | 0.00027037 | 0.00027037 | 0.0 | 0.02 Modify | 0.0010564 | 0.0010564 | 0.0010564 | 0.0 | 0.07 Other | | 0.1517 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48627 ave 48627 max 48627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48627 Ave neighs/atom = 419.198 Neighbor list builds = 90 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1543846 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1543846 -129.02861 -129.02861 116.26042 23.455046 -8.5725726 333.89879 -129.02861 0 1543900 -129.03315 -129.03315 -4.3792358 23.547063 -25.253915 -11.430856 -129.03315 0 1544000 -129.03328 -129.03328 20.060747 27.355111 22.393231 10.433899 -129.03328 0 1544100 -129.03329 -129.03329 0.92221301 1.2203679 1.0041858 0.54208532 -129.03329 0 1544200 -129.03329 -129.03329 -0.27222518 -0.65967828 -0.24231206 0.085314807 -129.03329 0 1544300 -129.03329 -129.03329 0.017547655 0.036488999 -0.025353041 0.041507008 -129.03329 0 1544400 -129.03329 -129.03329 0.00014979872 -0.00033905341 0.00088495083 -9.6501258e-05 -129.03329 0 1544500 -129.03329 -129.03329 0.00013862333 0.00013092068 1.0260708e-05 0.00027468861 -129.03329 0 1544600 -129.03329 -129.03329 -2.871805e-07 2.9199579e-05 -5.8995712e-06 -2.4161549e-05 -129.03329 0 1544700 -129.03329 -129.03329 -1.6002399e-09 2.0136997e-09 -8.3988514e-09 1.5844321e-09 -129.03329 0 1544715 -129.03329 -129.03329 -8.5170849e-12 -6.6546859e-10 -8.4473185e-10 1.4846492e-09 -129.03329 0 Loop time of 1.6537 on 1 procs for 869 steps with 116 atoms 81.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.028611887 -129.033285464 -129.033285464 Force two-norm initial, final = 0.95844 6.4424e-12 Force max component initial, final = 0.933668 4.15116e-12 Final line search alpha, max atom move = 1 4.15116e-12 Iterations, force evaluations = 869 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2504 | 1.2504 | 1.2504 | 0.0 | 75.61 Neigh | 0.17411 | 0.17411 | 0.17411 | 0.0 | 10.53 Comm | 0.052606 | 0.052606 | 0.052606 | 0.0 | 3.18 Output | 0.00024462 | 0.00024462 | 0.00024462 | 0.0 | 0.01 Modify | 0.00093365 | 0.00093365 | 0.00093365 | 0.0 | 0.06 Other | | 0.1754 | | | 10.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48557 ave 48557 max 48557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48557 Ave neighs/atom = 418.595 Neighbor list builds = 120 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1544715 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1544715 -128.94703 -128.94703 153.28079 4.4704452 5.3099294 450.06201 -128.94703 0 1544800 -128.95493 -128.95493 -0.52361197 0.80864418 -1.0383276 -1.3411525 -128.95493 0 1544900 -128.95508 -128.95508 -2.3977029 -3.1067686 -2.2296185 -1.8567214 -128.95508 0 1545000 -128.95508 -128.95508 0.2180411 0.54730659 -0.065193051 0.17200977 -128.95508 0 1545100 -128.95508 -128.95508 -0.0039543577 0.014523565 -0.14453595 0.11814931 -128.95508 0 1545200 -128.95508 -128.95508 0.017031896 -0.015818566 -0.0092900578 0.076204311 -128.95508 0 1545300 -128.95508 -128.95508 0.035136844 0.0079833947 0.043091018 0.054336121 -128.95508 0 1545400 -128.95508 -128.95508 0.0065347205 0.0075074986 0.00052626249 0.0115704 -128.95508 0 1545500 -128.95508 -128.95508 -2.434661e-06 -8.2666123e-06 3.5078786e-06 -2.5452495e-06 -128.95508 0 1545600 -128.95508 -128.95508 3.6849919e-09 9.2897701e-09 1.2664618e-08 -1.0899412e-08 -128.95508 0 1545603 -128.95508 -128.95508 -5.7033751e-09 -5.1407889e-09 -5.5241345e-09 -6.445202e-09 -128.95508 0 Loop time of 2.37484 on 1 procs for 888 steps with 116 atoms 59.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.947033038 -128.955083633 -128.955083633 Force two-norm initial, final = 1.28817 8.16347e-11 Force max component initial, final = 1.2589 1.8027e-11 Final line search alpha, max atom move = 1 1.8027e-11 Iterations, force evaluations = 888 1776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8782 | 1.8782 | 1.8782 | 0.0 | 79.09 Neigh | 0.15895 | 0.15895 | 0.15895 | 0.0 | 6.69 Comm | 0.10274 | 0.10274 | 0.10274 | 0.0 | 4.33 Output | 0.00022173 | 0.00022173 | 0.00022173 | 0.0 | 0.01 Modify | 0.00094819 | 0.00094819 | 0.00094819 | 0.0 | 0.04 Other | | 0.2338 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48477 ave 48477 max 48477 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48477 Ave neighs/atom = 417.905 Neighbor list builds = 154 Dangerous builds = 115 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1545603 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1545603 -128.86107 -128.86107 167.44661 -10.861611 13.199557 500.00187 -128.86107 0 1545700 -128.87066 -128.87066 3.8556749 8.8955427 1.0484418 1.6230401 -128.87066 0 1545800 -128.87073 -128.87073 -0.40516777 -1.3877332 -0.89642105 1.068651 -128.87073 0 1545900 -128.87073 -128.87073 0.61540107 0.60878913 1.2756414 -0.0382273 -128.87073 0 1546000 -128.87073 -128.87073 0.07346291 0.077459378 0.077357609 0.065571743 -128.87073 0 1546100 -128.87073 -128.87073 0.0021637895 -0.001678562 0.0038006123 0.0043693182 -128.87073 0 1546200 -128.87073 -128.87073 0.0042001182 0.0048266184 0.0074753277 0.00029840847 -128.87073 0 1546300 -128.87073 -128.87073 0.001679622 0.0035270393 -0.00034888406 0.0018607108 -128.87073 0 1546400 -128.87073 -128.87073 5.041181e-06 -7.3595225e-05 -7.5577609e-05 0.00016429638 -128.87073 0 1546491 -128.87073 -128.87073 -3.3396818e-08 -3.321696e-08 8.1792428e-08 -1.4876592e-07 -128.87073 0 Loop time of 2.71952 on 1 procs for 888 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.861067282 -128.870729684 -128.870729684 Force two-norm initial, final = 1.43189 2.03105e-09 Force max component initial, final = 1.39922 4.39209e-10 Final line search alpha, max atom move = 1 4.39209e-10 Iterations, force evaluations = 888 1776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1068 | 2.1068 | 2.1068 | 0.0 | 77.47 Neigh | 0.28125 | 0.28125 | 0.28125 | 0.0 | 10.34 Comm | 0.075693 | 0.075693 | 0.075693 | 0.0 | 2.78 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.01 Modify | 0.00091791 | 0.00091791 | 0.00091791 | 0.0 | 0.03 Other | | 0.2546 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48437 ave 48437 max 48437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48437 Ave neighs/atom = 417.56 Neighbor list builds = 144 Dangerous builds = 100 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1546491 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1546491 -128.77863 -128.77863 166.57501 -20.03678 16.949024 502.81278 -128.77863 0 1546500 -128.78521 -128.78521 94.847553 170.1188 124.57018 -10.146329 -128.78521 0 1546600 -128.78814 -128.78814 10.874993 22.873792 5.123534 4.6276532 -128.78814 0 1546700 -128.78818 -128.78818 0.0044972147 -0.13353645 0.02119493 0.12583316 -128.78818 0 1546800 -128.78819 -128.78819 -0.36377189 -1.2254251 0.1330357 0.0010737141 -128.78819 0 1546900 -128.78819 -128.78819 0.014713172 -0.078387377 0.016307537 0.10621936 -128.78819 0 1547000 -128.78819 -128.78819 0.0017004525 0.0070431743 -0.0030922737 0.001150457 -128.78819 0 1547100 -128.78819 -128.78819 0.00028238149 0.00024573619 0.0001828794 0.00041852888 -128.78819 0 1547200 -128.78819 -128.78819 -1.9897883e-07 -2.5798626e-06 1.2590755e-05 -1.0607829e-05 -128.78819 0 1547300 -128.78819 -128.78819 4.8633212e-09 4.2240296e-09 4.5428895e-09 5.8230445e-09 -128.78819 0 1547313 -128.78819 -128.78819 -1.5982587e-09 -6.2538177e-10 -2.5928465e-09 -1.5765477e-09 -128.78819 0 Loop time of 2.61067 on 1 procs for 822 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.778625989 -128.788186001 -128.788186001 Force two-norm initial, final = 1.44079 1.49303e-11 Force max component initial, final = 1.40777 7.26268e-12 Final line search alpha, max atom move = 1 7.26268e-12 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9242 | 1.9242 | 1.9242 | 0.0 | 73.70 Neigh | 0.30725 | 0.30725 | 0.30725 | 0.0 | 11.77 Comm | 0.079073 | 0.079073 | 0.079073 | 0.0 | 3.03 Output | 0.00022435 | 0.00022435 | 0.00022435 | 0.0 | 0.01 Modify | 0.00087309 | 0.00087309 | 0.00087309 | 0.0 | 0.03 Other | | 0.2991 | | | 11.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48417 ave 48417 max 48417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48417 Ave neighs/atom = 417.388 Neighbor list builds = 164 Dangerous builds = 118 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1547313 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1547313 -128.70394 -128.70394 154.53274 -26.155002 18.321384 471.43184 -128.70394 0 1547400 -128.71222 -128.71222 0.3238173 -0.31247953 1.3533314 -0.069399985 -128.71222 0 1547500 -128.7123 -128.7123 0.021502068 0.32349655 -0.6719537 0.41296335 -128.7123 0 1547600 -128.7123 -128.7123 0.089275114 -0.028096633 0.025611971 0.27031 -128.7123 0 1547700 -128.7123 -128.7123 0.041024996 0.77718952 -0.83608341 0.18196888 -128.7123 0 1547800 -128.7123 -128.7123 0.0022022235 0.017422408 -0.018093472 0.0072777338 -128.7123 0 1547900 -128.7123 -128.7123 0.0063838095 0.0096868896 0.011551638 -0.0020870996 -128.7123 0 1548000 -128.7123 -128.7123 -1.245922e-05 -2.2804296e-05 8.9646106e-05 -0.00010421947 -128.7123 0 1548100 -128.7123 -128.7123 -2.307873e-07 1.5291706e-06 1.8933969e-06 -4.1149293e-06 -128.7123 0 1548200 -128.7123 -128.7123 -9.8159833e-07 -5.7405969e-07 -1.0392758e-06 -1.3314594e-06 -128.7123 0 1548300 -128.7123 -128.7123 -1.2285955e-07 -5.658409e-07 1.1592338e-07 8.1338859e-08 -128.7123 0 1548302 -128.7123 -128.7123 3.9455684e-07 1.4888133e-06 2.3420164e-08 -3.2856293e-07 -128.7123 0 Loop time of 2.93281 on 1 procs for 989 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.703943853 -128.712297843 -128.712297843 Force two-norm initial, final = 1.35195 4.29221e-09 Force max component initial, final = 1.32058 4.1729e-09 Final line search alpha, max atom move = 1 4.1729e-09 Iterations, force evaluations = 989 1977 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2603 | 2.2603 | 2.2603 | 0.0 | 77.07 Neigh | 0.24769 | 0.24769 | 0.24769 | 0.0 | 8.45 Comm | 0.10464 | 0.10464 | 0.10464 | 0.0 | 3.57 Output | 0.00026035 | 0.00026035 | 0.00026035 | 0.0 | 0.01 Modify | 0.0010507 | 0.0010507 | 0.0010507 | 0.0 | 0.04 Other | | 0.3188 | | | 10.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48381 ave 48381 max 48381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48381 Ave neighs/atom = 417.078 Neighbor list builds = 120 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1548302 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1548302 -128.63906 -128.63906 136.93764 -28.462203 16.18453 423.09058 -128.63906 0 1548400 -128.64552 -128.64552 1.8100738 0.91725319 2.4867822 2.0261861 -128.64552 0 1548500 -128.64571 -128.64571 0.051518199 0.067599399 0.10942947 -0.022474268 -128.64571 0 1548600 -128.64571 -128.64571 0.078772164 0.23091001 0.18650706 -0.18110058 -128.64571 0 1548700 -128.64571 -128.64571 -0.028615736 0.087355238 -0.043674846 -0.1295276 -128.64571 0 1548800 -128.64571 -128.64571 0.00093215954 0.0011456129 -0.0010861702 0.002737036 -128.64571 0 1548900 -128.64571 -128.64571 -0.0001117622 -6.5279094e-05 -0.0001081683 -0.0001618392 -128.64571 0 1549000 -128.64571 -128.64571 -1.5736577e-07 -7.3969625e-06 1.0944335e-07 6.8154218e-06 -128.64571 0 1549100 -128.64571 -128.64571 -1.4107375e-08 -1.9959994e-08 -9.568338e-09 -1.2793793e-08 -128.64571 0 1549165 -128.64571 -128.64571 -1.8377907e-08 -2.6183403e-08 -1.990024e-08 -9.0500768e-09 -128.64571 0 Loop time of 1.78754 on 1 procs for 863 steps with 116 atoms 73.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.639060237 -128.64571368 -128.64571368 Force two-norm initial, final = 1.21376 9.62537e-11 Force max component initial, final = 1.18575 7.34193e-11 Final line search alpha, max atom move = 1 7.34193e-11 Iterations, force evaluations = 863 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2892 | 1.2892 | 1.2892 | 0.0 | 72.12 Neigh | 0.2699 | 0.2699 | 0.2699 | 0.0 | 15.10 Comm | 0.083284 | 0.083284 | 0.083284 | 0.0 | 4.66 Output | 0.00020146 | 0.00020146 | 0.00020146 | 0.0 | 0.01 Modify | 0.00095534 | 0.00095534 | 0.00095534 | 0.0 | 0.05 Other | | 0.144 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48351 ave 48351 max 48351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48351 Ave neighs/atom = 416.819 Neighbor list builds = 146 Dangerous builds = 100 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1549165 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1549165 -128.58447 -128.58447 113.91407 -30.27938 14.352765 357.66883 -128.58447 0 1549200 -128.58889 -128.58889 -0.52858274 -2.4503092 7.9203038 -7.0557427 -128.58889 0 1549300 -128.58931 -128.58931 0.890281 0.523948 3.847386 -1.700491 -128.58931 0 1549400 -128.58932 -128.58932 -1.0560775 -0.84607501 -0.32127103 -2.0008865 -128.58932 0 1549500 -128.58932 -128.58932 0.10246034 -0.13109449 0.38284733 0.055628188 -128.58932 0 1549600 -128.58932 -128.58932 -0.12748307 -0.1724205 -0.18408209 -0.025946635 -128.58932 0 1549700 -128.58932 -128.58932 -0.030367102 -0.074441021 -0.021944849 0.0052845637 -128.58932 0 1549800 -128.58932 -128.58932 -0.059699026 -0.085578692 0.06443984 -0.15795823 -128.58932 0 1549900 -128.58932 -128.58932 0.046940135 0.038789579 0.091744682 0.010286143 -128.58932 0 1550000 -128.58932 -128.58932 0.0029197032 0.014034657 0.0028348517 -0.0081103993 -128.58932 0 1550100 -128.58932 -128.58932 0.00066205828 -0.0006511915 -0.00077827833 0.0034156447 -128.58932 0 1550185 -128.58932 -128.58932 -0.0016276167 0.0068987058 -0.018026221 0.0062446649 -128.58932 0 Loop time of 3.02057 on 1 procs for 1020 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.584465601 -128.589319658 -128.589319658 Force two-norm initial, final = 1.02789 5.84659e-05 Force max component initial, final = 1.00285 5.05603e-05 Final line search alpha, max atom move = 1 5.05603e-05 Iterations, force evaluations = 1020 2040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3044 | 2.3044 | 2.3044 | 0.0 | 76.29 Neigh | 0.28455 | 0.28455 | 0.28455 | 0.0 | 9.42 Comm | 0.1007 | 0.1007 | 0.1007 | 0.0 | 3.33 Output | 0.00024986 | 0.00024986 | 0.00024986 | 0.0 | 0.01 Modify | 0.0011044 | 0.0011044 | 0.0011044 | 0.0 | 0.04 Other | | 0.3295 | | | 10.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48295 ave 48295 max 48295 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48295 Ave neighs/atom = 416.336 Neighbor list builds = 136 Dangerous builds = 88 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1550185 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1550185 -128.53997 -128.53997 92.965295 -27.233846 12.703665 293.42607 -128.53997 0 1550200 -128.54264 -128.54264 20.310713 32.145246 -36.607225 65.394119 -128.54264 0 1550300 -128.54325 -128.54325 0.34851694 1.0247521 -1.0162908 1.0370895 -128.54325 0 1550400 -128.54327 -128.54327 -0.2837044 -0.53126027 -0.21400719 -0.10584574 -128.54327 0 1550500 -128.54327 -128.54327 0.010909123 0.214679 -0.40869515 0.22674352 -128.54327 0 1550600 -128.54327 -128.54327 -0.038645993 0.045329427 -0.10290662 -0.058360789 -128.54327 0 1550700 -128.54327 -128.54327 -0.092189594 -0.14910355 -0.0500719 -0.07739333 -128.54327 0 1550800 -128.54327 -128.54327 -0.015280867 -0.11213906 0.058547348 0.0077491146 -128.54327 0 1550900 -128.54327 -128.54327 0.0050718192 0.0055264266 0.0030841046 0.0066049265 -128.54327 0 1551000 -128.54327 -128.54327 0.00027066637 -6.2601975e-05 0.0001338359 0.0007407652 -128.54327 0 1551100 -128.54327 -128.54327 0.00015846293 -5.0455974e-05 0.00053224147 -6.3967039e-06 -128.54327 0 1551166 -128.54327 -128.54327 2.487946e-07 4.1122405e-07 -6.7369166e-06 7.0720763e-06 -128.54327 0 Loop time of 2.93732 on 1 procs for 981 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.539974329 -128.543271656 -128.543271656 Force two-norm initial, final = 0.843982 2.88535e-08 Force max component initial, final = 0.823042 1.98367e-08 Final line search alpha, max atom move = 1 1.98367e-08 Iterations, force evaluations = 981 1962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3196 | 2.3196 | 2.3196 | 0.0 | 78.97 Neigh | 0.18368 | 0.18368 | 0.18368 | 0.0 | 6.25 Comm | 0.11674 | 0.11674 | 0.11674 | 0.0 | 3.97 Output | 0.00024009 | 0.00024009 | 0.00024009 | 0.0 | 0.01 Modify | 0.001112 | 0.001112 | 0.001112 | 0.0 | 0.04 Other | | 0.3159 | | | 10.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48263 ave 48263 max 48263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48263 Ave neighs/atom = 416.06 Neighbor list builds = 108 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1551166 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1551166 -128.50535 -128.50535 73.053964 -20.602603 9.5515115 230.21298 -128.50535 0 1551200 -128.50719 -128.50719 -9.9373913 13.404153 -29.959534 -13.256793 -128.50719 0 1551300 -128.50738 -128.50738 -6.1737654 -12.240075 -0.25371733 -6.0275036 -128.50738 0 1551400 -128.50739 -128.50739 -0.34085713 -0.09226126 -0.88733548 -0.04297466 -128.50739 0 1551500 -128.50739 -128.50739 0.0090994563 -0.0218006 0.091237205 -0.042138236 -128.50739 0 1551600 -128.50739 -128.50739 0.0015203451 0.0021624065 0.0015781499 0.00082047904 -128.50739 0 1551700 -128.50739 -128.50739 -0.0001718134 -0.0016471391 -0.00080928884 0.0019409877 -128.50739 0 1551783 -128.50739 -128.50739 1.6514542e-06 4.0593173e-06 3.413772e-06 -2.5187267e-06 -128.50739 0 Loop time of 1.9772 on 1 procs for 617 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.505351506 -128.50739168 -128.50739168 Force two-norm initial, final = 0.661806 4.31625e-08 Force max component initial, final = 0.645943 1.13931e-08 Final line search alpha, max atom move = 1 1.13931e-08 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3957 | 1.3957 | 1.3957 | 0.0 | 70.59 Neigh | 0.29825 | 0.29825 | 0.29825 | 0.0 | 15.08 Comm | 0.067175 | 0.067175 | 0.067175 | 0.0 | 3.40 Output | 0.00014257 | 0.00014257 | 0.00014257 | 0.0 | 0.01 Modify | 0.01287 | 0.01287 | 0.01287 | 0.0 | 0.65 Other | | 0.2031 | | | 10.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48231 ave 48231 max 48231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48231 Ave neighs/atom = 415.784 Neighbor list builds = 126 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1551783 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1551783 -128.48037 -128.48037 51.105633 -18.332724 6.1236614 165.52596 -128.48037 0 1551800 -128.48128 -128.48128 -6.8768794 -10.941589 -5.7623267 -3.9267222 -128.48128 0 1551900 -128.48144 -128.48144 -0.26055989 1.1955389 -0.28127254 -1.695946 -128.48144 0 1552000 -128.48144 -128.48144 -0.40990152 -0.34410888 -0.076166154 -0.80942953 -128.48144 0 1552100 -128.48144 -128.48144 0.0082844255 -0.04172343 -0.013078144 0.07965485 -128.48144 0 1552200 -128.48144 -128.48144 -0.0085208961 -0.010875362 -0.0083404338 -0.0063468923 -128.48144 0 1552300 -128.48144 -128.48144 -1.2693847e-06 2.6186478e-05 -6.3224536e-05 3.3229904e-05 -128.48144 0 1552400 -128.48144 -128.48144 -5.5217374e-07 7.9646534e-06 -3.3341782e-06 -6.2869964e-06 -128.48144 0 1552471 -128.48144 -128.48144 -8.8873089e-08 -1.0230633e-07 -1.450781e-07 -1.9234833e-08 -128.48144 0 Loop time of 2.07833 on 1 procs for 688 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.480370001 -128.481442322 -128.481442322 Force two-norm initial, final = 0.476782 5.04516e-10 Force max component initial, final = 0.464564 4.07244e-10 Final line search alpha, max atom move = 1 4.07244e-10 Iterations, force evaluations = 688 1376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5645 | 1.5645 | 1.5645 | 0.0 | 75.27 Neigh | 0.21807 | 0.21807 | 0.21807 | 0.0 | 10.49 Comm | 0.064736 | 0.064736 | 0.064736 | 0.0 | 3.11 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.01 Modify | 0.00073171 | 0.00073171 | 0.00073171 | 0.0 | 0.04 Other | | 0.2302 | | | 11.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48191 ave 48191 max 48191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48191 Ave neighs/atom = 415.44 Neighbor list builds = 92 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1552471 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1552471 -128.46472 -128.46472 32.155097 -11.476002 4.2441744 103.69712 -128.46472 0 1552500 -128.4651 -128.4651 15.765477 -1.445042 12.687712 36.053762 -128.4651 0 1552600 -128.46514 -128.46514 -0.28383349 1.0571021 -0.31863383 -1.5899688 -128.46514 0 1552700 -128.46514 -128.46514 0.3174382 -0.056800199 0.54073904 0.46837577 -128.46514 0 1552800 -128.46514 -128.46514 -0.064795838 0.29578922 -0.38569739 -0.10447934 -128.46514 0 1552900 -128.46514 -128.46514 0.014362289 0.01296277 0.012678223 0.017445875 -128.46514 0 1553000 -128.46514 -128.46514 0.0010282641 0.0024114677 -0.00049094712 0.0011642717 -128.46514 0 1553085 -128.46514 -128.46514 -0.00017260794 0.00074139762 -0.00050136626 -0.00075785517 -128.46514 0 Loop time of 1.80589 on 1 procs for 614 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.464717221 -128.465143311 -128.465143311 Force two-norm initial, final = 0.298709 3.79838e-06 Force max component initial, final = 0.29109 2.12739e-06 Final line search alpha, max atom move = 1 2.12739e-06 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4857 | 1.4857 | 1.4857 | 0.0 | 82.27 Neigh | 0.05657 | 0.05657 | 0.05657 | 0.0 | 3.13 Comm | 0.062739 | 0.062739 | 0.062739 | 0.0 | 3.47 Output | 0.00014925 | 0.00014925 | 0.00014925 | 0.0 | 0.01 Modify | 0.00065994 | 0.00065994 | 0.00065994 | 0.0 | 0.04 Other | | 0.2 | | | 11.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48167 ave 48167 max 48167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48167 Ave neighs/atom = 415.233 Neighbor list builds = 56 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1553085 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1553085 -128.45826 -128.45826 15.726856 -0.80482494 2.6078821 45.37751 -128.45826 0 1553100 -128.45832 -128.45832 -3.5958425 -4.8554326 -13.706335 7.7742404 -128.45832 0 1553200 -128.45834 -128.45834 -0.53398602 -0.16965151 -0.67210276 -0.7602038 -128.45834 0 1553300 -128.45834 -128.45834 -0.14843212 0.16934159 -0.36869944 -0.24593851 -128.45834 0 1553400 -128.45834 -128.45834 0.043075049 0.15309499 -0.22192099 0.19805115 -128.45834 0 1553500 -128.45834 -128.45834 0.001316724 0.0012246996 0.0029424519 -0.00021697956 -128.45834 0 1553600 -128.45834 -128.45834 6.5522946e-05 -9.3253178e-06 8.2888403e-05 0.00012300575 -128.45834 0 1553675 -128.45834 -128.45834 6.5002103e-08 2.0010781e-06 2.0472957e-07 -2.0108014e-06 -128.45834 0 Loop time of 1.64286 on 1 procs for 590 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.458258167 -128.458336652 -128.458336652 Force two-norm initial, final = 0.129886 1.11452e-08 Force max component initial, final = 0.127396 5.64528e-09 Final line search alpha, max atom move = 1 5.64528e-09 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3992 | 1.3992 | 1.3992 | 0.0 | 85.17 Neigh | 0.023948 | 0.023948 | 0.023948 | 0.0 | 1.46 Comm | 0.086918 | 0.086918 | 0.086918 | 0.0 | 5.29 Output | 0.00012636 | 0.00012636 | 0.00012636 | 0.0 | 0.01 Modify | 0.00063944 | 0.00063944 | 0.00063944 | 0.0 | 0.04 Other | | 0.132 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48175 ave 48175 max 48175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48175 Ave neighs/atom = 415.302 Neighbor list builds = 28 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1553675 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1553675 -128.46092 -128.46092 -5.7119415 0.92667532 -1.0135828 -17.048917 -128.46092 0 1553700 -128.46093 -128.46093 -0.27417161 -0.17182727 -0.11648704 -0.53420051 -128.46093 0 1553800 -128.46093 -128.46093 0.0041362533 0.011806586 0.00017930869 0.00042286532 -128.46093 0 1553900 -128.46093 -128.46093 0.0029604908 0.0059353438 -0.005161576 0.0081077046 -128.46093 0 1554000 -128.46093 -128.46093 0.00011788213 3.9490409e-05 0.0001823651 0.00013179088 -128.46093 0 1554100 -128.46093 -128.46093 9.4155674e-07 1.3640371e-06 1.3043265e-06 1.563066e-07 -128.46093 0 1554192 -128.46093 -128.46093 9.1293281e-12 2.2795719e-09 -1.5462383e-10 -2.0975601e-09 -128.46093 0 Loop time of 1.38094 on 1 procs for 517 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.460921948 -128.460932693 -128.460932693 Force two-norm initial, final = 0.0488169 1.19516e-11 Force max component initial, final = 0.0478669 6.40004e-12 Final line search alpha, max atom move = 1 6.40004e-12 Iterations, force evaluations = 517 1033 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1193 | 1.1193 | 1.1193 | 0.0 | 81.05 Neigh | 0.0072479 | 0.0072479 | 0.0072479 | 0.0 | 0.52 Comm | 0.037354 | 0.037354 | 0.037354 | 0.0 | 2.70 Output | 0.00011754 | 0.00011754 | 0.00011754 | 0.0 | 0.01 Modify | 0.00052333 | 0.00052333 | 0.00052333 | 0.0 | 0.04 Other | | 0.2164 | | | 15.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48199 ave 48199 max 48199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48199 Ave neighs/atom = 415.509 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1554192 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1554192 -128.47272 -128.47272 -22.220491 8.1579564 -2.1585287 -72.660899 -128.47272 0 1554200 -128.47287 -128.47287 1.1976541 -14.384971 6.1764482 11.801485 -128.47287 0 1554300 -128.47294 -128.47294 2.1446839 5.369361 0.56145875 0.50323188 -128.47294 0 1554400 -128.47295 -128.47295 0.03683567 0.029693764 0.046162449 0.034650796 -128.47295 0 1554500 -128.47295 -128.47295 0.040518503 0.045259004 -0.00546009 0.081756595 -128.47295 0 1554600 -128.47295 -128.47295 -0.0027345136 0.00095966722 -0.0012762437 -0.0078869642 -128.47295 0 1554700 -128.47295 -128.47295 -1.7694455e-06 1.8694529e-06 -3.3278476e-05 2.6100686e-05 -128.47295 0 1554724 -128.47295 -128.47295 2.5214849e-05 2.0125309e-05 2.1230016e-05 3.4289224e-05 -128.47295 0 Loop time of 1.73531 on 1 procs for 532 steps with 116 atoms 47.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.472723979 -128.472945653 -128.472945653 Force two-norm initial, final = 0.209297 2.33336e-07 Force max component initial, final = 0.204 9.62693e-08 Final line search alpha, max atom move = 1 9.62693e-08 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2821 | 1.2821 | 1.2821 | 0.0 | 73.88 Neigh | 0.18661 | 0.18661 | 0.18661 | 0.0 | 10.75 Comm | 0.12918 | 0.12918 | 0.12918 | 0.0 | 7.44 Output | 0.00013423 | 0.00013423 | 0.00013423 | 0.0 | 0.01 Modify | 0.00057888 | 0.00057888 | 0.00057888 | 0.0 | 0.03 Other | | 0.1367 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48231 ave 48231 max 48231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48231 Ave neighs/atom = 415.784 Neighbor list builds = 106 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1554724 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1554724 -128.49378 -128.49378 -39.863181 14.131196 -4.7797459 -128.94099 -128.49378 0 1554800 -128.49448 -128.49448 4.708322 8.6133204 0.89865491 4.6129907 -128.49448 0 1554900 -128.49449 -128.49449 0.1080414 0.68694817 -0.42058067 0.057756704 -128.49449 0 1555000 -128.49449 -128.49449 -0.3124446 -0.20581377 -0.49261141 -0.23890863 -128.49449 0 1555100 -128.49449 -128.49449 -0.07409955 -0.066017389 -0.050778526 -0.10550274 -128.49449 0 1555200 -128.49449 -128.49449 -0.0019882807 -0.003194859 -0.0036146944 0.00084471129 -128.49449 0 1555300 -128.49449 -128.49449 0.011582373 0.016702001 0.013501426 0.0045436926 -128.49449 0 1555400 -128.49449 -128.49449 -0.00050220864 -0.00066389749 -0.00028190341 -0.00056082503 -128.49449 0 1555500 -128.49449 -128.49449 1.1079191e-07 1.7162051e-07 -4.0867016e-08 2.0162225e-07 -128.49449 0 1555570 -128.49449 -128.49449 5.4829252e-10 8.2604924e-09 -8.8599711e-09 2.2443563e-09 -128.49449 0 Loop time of 2.48162 on 1 procs for 846 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.493780548 -128.494488571 -128.494488571 Force two-norm initial, final = 0.371327 3.62981e-11 Force max component initial, final = 0.361978 2.48692e-11 Final line search alpha, max atom move = 1 2.48692e-11 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9508 | 1.9508 | 1.9508 | 0.0 | 78.61 Neigh | 0.20499 | 0.20499 | 0.20499 | 0.0 | 8.26 Comm | 0.09241 | 0.09241 | 0.09241 | 0.0 | 3.72 Output | 0.00018334 | 0.00018334 | 0.00018334 | 0.0 | 0.01 Modify | 0.00089169 | 0.00089169 | 0.00089169 | 0.0 | 0.04 Other | | 0.2323 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48263 ave 48263 max 48263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48263 Ave neighs/atom = 416.06 Neighbor list builds = 92 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1555570 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1555570 -128.52432 -128.52432 -58.358638 16.153183 -7.5433227 -183.68577 -128.52432 0 1555600 -128.52563 -128.52563 0.059322497 -1.189946 0.085098677 1.2828148 -128.52563 0 1555700 -128.52578 -128.52578 -1.5880711 -2.6566739 -1.7803817 -0.32715785 -128.52578 0 1555800 -128.52578 -128.52578 -0.04173529 -0.0077824487 -0.14988833 0.03246491 -128.52578 0 1555900 -128.52578 -128.52578 -0.035960134 -0.030011925 0.029444786 -0.10731326 -128.52578 0 1556000 -128.52578 -128.52578 -0.017379687 -0.076277806 0.031454202 -0.0073154568 -128.52578 0 1556100 -128.52578 -128.52578 0.0014482017 0.00094161408 0.001635468 0.001767523 -128.52578 0 1556144 -128.52578 -128.52578 -0.003591987 -0.010238017 -0.0044295768 0.003891633 -128.52578 0 Loop time of 1.71634 on 1 procs for 574 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.524315915 -128.525782814 -128.525782814 Force two-norm initial, final = 0.527985 3.34967e-05 Force max component initial, final = 0.515583 2.87296e-05 Final line search alpha, max atom move = 1 2.87296e-05 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3531 | 1.3531 | 1.3531 | 0.0 | 78.84 Neigh | 0.16695 | 0.16695 | 0.16695 | 0.0 | 9.73 Comm | 0.049391 | 0.049391 | 0.049391 | 0.0 | 2.88 Output | 0.00013471 | 0.00013471 | 0.00013471 | 0.0 | 0.01 Modify | 0.00064182 | 0.00064182 | 0.00064182 | 0.0 | 0.04 Other | | 0.1461 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48263 ave 48263 max 48263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48263 Ave neighs/atom = 416.06 Neighbor list builds = 78 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1556144 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1556144 -128.56463 -128.56463 -75.117043 20.719428 -9.5317268 -236.53883 -128.56463 0 1556200 -128.56701 -128.56701 -0.291106 -2.0814618 -0.34535835 1.5535022 -128.56701 0 1556300 -128.56711 -128.56711 -0.14186791 -0.16694178 -0.093414347 -0.16524761 -128.56711 0 1556400 -128.56711 -128.56711 0.33729798 0.42705177 0.052826808 0.53201536 -128.56711 0 1556500 -128.56711 -128.56711 -0.21436403 -0.34432431 0.18472759 -0.48349536 -128.56711 0 1556600 -128.56711 -128.56711 -0.20201953 -0.2988653 -0.18439641 -0.12279689 -128.56711 0 1556700 -128.56711 -128.56711 -0.090234949 -0.010148873 0.020794868 -0.28135084 -128.56711 0 1556800 -128.56711 -128.56711 -0.072047024 -0.10467189 -0.092761178 -0.018708002 -128.56711 0 1556900 -128.56711 -128.56711 0.0027969883 0.0033678959 0.0037098575 0.0013132115 -128.56711 0 1557000 -128.56711 -128.56711 0.0023949203 0.0030671288 0.0062941168 -0.0021764846 -128.56711 0 1557100 -128.56711 -128.56711 0.007247278 0.012540518 0.0055708726 0.0036304438 -128.56711 0 1557200 -128.56711 -128.56711 -3.757935e-05 -0.00040135114 0.0002623497 2.6263392e-05 -128.56711 0 1557300 -128.56711 -128.56711 -1.3776703e-06 -3.2134389e-05 -3.6279807e-05 6.4281185e-05 -128.56711 0 1557400 -128.56711 -128.56711 -2.3410921e-08 -2.2494278e-08 -1.7867965e-08 -2.9870521e-08 -128.56711 0 1557474 -128.56711 -128.56711 -6.0505456e-10 -5.4067526e-10 -4.135349e-10 -8.6095351e-10 -128.56711 0 Loop time of 3.90102 on 1 procs for 1330 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.564627022 -128.567112166 -128.567112166 Force two-norm initial, final = 0.67986 3.63991e-12 Force max component initial, final = 0.663782 2.41604e-12 Final line search alpha, max atom move = 1 2.41604e-12 Iterations, force evaluations = 1330 2660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0928 | 3.0928 | 3.0928 | 0.0 | 79.28 Neigh | 0.20804 | 0.20804 | 0.20804 | 0.0 | 5.33 Comm | 0.12577 | 0.12577 | 0.12577 | 0.0 | 3.22 Output | 0.00035882 | 0.00035882 | 0.00035882 | 0.0 | 0.01 Modify | 0.016613 | 0.016613 | 0.016613 | 0.0 | 0.43 Other | | 0.4575 | | | 11.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48335 ave 48335 max 48335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48335 Ave neighs/atom = 416.681 Neighbor list builds = 130 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1557474 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1557474 -128.61496 -128.61496 -92.198085 22.969031 -12.326881 -287.2364 -128.61496 0 1557500 -128.61822 -128.61822 -11.658863 -20.060726 -34.990635 20.074773 -128.61822 0 1557600 -128.61866 -128.61866 3.3432357 -5.3315089 2.665365 12.695851 -128.61866 0 1557700 -128.6187 -128.6187 1.6306691 2.2533624 -0.42568902 3.0643338 -128.6187 0 1557800 -128.6187 -128.6187 0.10984476 0.14232551 -0.90959101 1.0967998 -128.6187 0 1557900 -128.6187 -128.6187 -0.026756911 0.027020418 -0.021568063 -0.085723089 -128.6187 0 1558000 -128.6187 -128.6187 0.051551161 0.040295073 0.051626566 0.062731843 -128.6187 0 1558100 -128.6187 -128.6187 0.0026325097 0.02452815 -0.013627213 -0.0030034079 -128.6187 0 1558200 -128.6187 -128.6187 6.9273116e-05 0.0041565448 0.001000207 -0.0049489324 -128.6187 0 1558300 -128.6187 -128.6187 1.4651528e-06 -0.00024558617 -0.00071092372 0.00096090536 -128.6187 0 1558342 -128.6187 -128.6187 -3.6265014e-06 2.9188871e-05 -3.4366227e-05 -5.7021482e-06 -128.6187 0 Loop time of 2.66957 on 1 procs for 868 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.614956772 -128.618702952 -128.618702952 Force two-norm initial, final = 0.825148 1.28011e-07 Force max component initial, final = 0.805811 9.63796e-08 Final line search alpha, max atom move = 1 9.63796e-08 Iterations, force evaluations = 868 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9549 | 1.9549 | 1.9549 | 0.0 | 73.23 Neigh | 0.34455 | 0.34455 | 0.34455 | 0.0 | 12.91 Comm | 0.1093 | 0.1093 | 0.1093 | 0.0 | 4.09 Output | 0.00021505 | 0.00021505 | 0.00021505 | 0.0 | 0.01 Modify | 0.0009191 | 0.0009191 | 0.0009191 | 0.0 | 0.03 Other | | 0.2597 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48367 ave 48367 max 48367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48367 Ave neighs/atom = 416.957 Neighbor list builds = 172 Dangerous builds = 114 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1558342 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1558342 -128.67541 -128.67541 -110.36671 21.888536 -16.247542 -336.74112 -128.67541 0 1558400 -128.68037 -128.68037 17.286216 8.8179611 15.145465 27.895223 -128.68037 0 1558500 -128.68061 -128.68061 -0.83824353 -0.88180697 -1.2257884 -0.40713525 -128.68061 0 1558600 -128.68063 -128.68063 0.41972066 0.66216111 0.92556333 -0.32856247 -128.68063 0 1558700 -128.68063 -128.68063 0.039611353 -0.062057907 0.18428066 -0.0033886898 -128.68063 0 1558800 -128.68063 -128.68063 -0.0044386723 -0.0036177088 0.0048701282 -0.014568436 -128.68063 0 1558900 -128.68063 -128.68063 -0.0055883494 -0.011032542 -0.0041204342 -0.0016120723 -128.68063 0 1559000 -128.68063 -128.68063 -0.0073684 -0.0092427037 -0.0068578168 -0.0060046794 -128.68063 0 1559100 -128.68063 -128.68063 0.00046632776 0.0010163141 0.00066803858 -0.00028536941 -128.68063 0 1559200 -128.68063 -128.68063 -2.5847775e-05 -2.663018e-05 -2.3235372e-05 -2.7677772e-05 -128.68063 0 1559300 -128.68063 -128.68063 2.7546984e-07 -1.1225727e-07 1.61208e-07 7.774588e-07 -128.68063 0 1559351 -128.68063 -128.68063 -8.0731735e-07 -7.4395054e-07 -2.0380039e-07 -1.4742011e-06 -128.68063 0 Loop time of 3.12512 on 1 procs for 1009 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.675410302 -128.680628222 -128.680628222 Force two-norm initial, final = 0.966331 4.69632e-09 Force max component initial, final = 0.944349 4.13425e-09 Final line search alpha, max atom move = 1 4.13425e-09 Iterations, force evaluations = 1009 2018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3612 | 2.3612 | 2.3612 | 0.0 | 75.56 Neigh | 0.26962 | 0.26962 | 0.26962 | 0.0 | 8.63 Comm | 0.20579 | 0.20579 | 0.20579 | 0.0 | 6.58 Output | 0.00025725 | 0.00025725 | 0.00025725 | 0.0 | 0.01 Modify | 0.0010784 | 0.0010784 | 0.0010784 | 0.0 | 0.03 Other | | 0.2872 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48368 ave 48368 max 48368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48368 Ave neighs/atom = 416.966 Neighbor list builds = 188 Dangerous builds = 129 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1559351 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1559351 -128.74563 -128.74563 -122.85002 23.459618 -14.987964 -377.02171 -128.74563 0 1559400 -128.75194 -128.75194 16.494223 15.362289 18.867361 15.253018 -128.75194 0 1559500 -128.75231 -128.75231 1.9382604 1.7162358 -0.6347295 4.7332749 -128.75231 0 1559600 -128.75233 -128.75233 0.42571919 -0.48766202 1.7476191 0.017200529 -128.75233 0 1559700 -128.75234 -128.75234 -0.60395567 -0.66107952 -0.024561793 -1.1262257 -128.75234 0 1559800 -128.75234 -128.75234 0.14239733 0.071157979 0.33511915 0.020914862 -128.75234 0 1559900 -128.75234 -128.75234 0.10104347 0.041214932 0.10751493 0.15440055 -128.75234 0 1560000 -128.75234 -128.75234 0.050464224 0.085631566 0.10624615 -0.040485049 -128.75234 0 1560100 -128.75234 -128.75234 -0.0069884484 -0.012059669 -0.0024352888 -0.0064703879 -128.75234 0 1560200 -128.75234 -128.75234 0.00028991303 0.0019031065 0.0037612872 -0.0047946546 -128.75234 0 1560213 -128.75234 -128.75234 -0.00084976679 -0.016146959 -0.0046219803 0.018219638 -128.75234 0 Loop time of 2.63956 on 1 procs for 862 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.745631876 -128.752337168 -128.752337168 Force two-norm initial, final = 1.08139 7.04236e-05 Force max component initial, final = 1.05686 5.10743e-05 Final line search alpha, max atom move = 1 5.10743e-05 Iterations, force evaluations = 862 1724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9616 | 1.9616 | 1.9616 | 0.0 | 74.32 Neigh | 0.42174 | 0.42174 | 0.42174 | 0.0 | 15.98 Comm | 0.07647 | 0.07647 | 0.07647 | 0.0 | 2.90 Output | 0.00022173 | 0.00022173 | 0.00022173 | 0.0 | 0.01 Modify | 0.00089097 | 0.00089097 | 0.00089097 | 0.0 | 0.03 Other | | 0.1786 | | | 6.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48382 ave 48382 max 48382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48382 Ave neighs/atom = 417.086 Neighbor list builds = 180 Dangerous builds = 128 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1560213 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1560213 -128.82423 -128.82423 -132.59737 19.73525 -13.942827 -403.58454 -128.82423 0 1560300 -128.83201 -128.83201 1.8859324 -1.0312007 -5.5454369 12.234435 -128.83201 0 1560400 -128.83215 -128.83215 -0.60685019 -0.84792728 -0.88886563 -0.083757664 -128.83215 0 1560500 -128.83215 -128.83215 -0.10044792 -0.19820358 0.27683912 -0.37997929 -128.83215 0 1560600 -128.83215 -128.83215 -0.061335311 -0.27086324 -0.27283479 0.3596921 -128.83215 0 1560700 -128.83215 -128.83215 0.2224612 0.36594449 0.41991031 -0.11847121 -128.83215 0 1560800 -128.83215 -128.83215 0.06016539 -0.032601347 0.079488208 0.13360931 -128.83215 0 1560900 -128.83215 -128.83215 0.0042478884 0.02142079 -0.0015259124 -0.0071512122 -128.83215 0 1561000 -128.83215 -128.83215 9.6475965e-05 0.00013548275 8.5736407e-05 6.820874e-05 -128.83215 0 1561100 -128.83215 -128.83215 1.8082953e-05 2.6061895e-05 3.2694017e-05 -4.507055e-06 -128.83215 0 1561141 -128.83215 -128.83215 -2.6236037e-06 8.8697247e-06 -4.9933799e-06 -1.1747156e-05 -128.83215 0 Loop time of 2.93458 on 1 procs for 928 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.824227079 -128.832150426 -128.832150426 Force two-norm initial, final = 1.15693 4.36279e-08 Force max component initial, final = 1.13078 3.29151e-08 Final line search alpha, max atom move = 1 3.29151e-08 Iterations, force evaluations = 928 1856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1552 | 2.1552 | 2.1552 | 0.0 | 73.44 Neigh | 0.40516 | 0.40516 | 0.40516 | 0.0 | 13.81 Comm | 0.10263 | 0.10263 | 0.10263 | 0.0 | 3.50 Output | 0.00023413 | 0.00023413 | 0.00023413 | 0.0 | 0.01 Modify | 0.0010033 | 0.0010033 | 0.0010033 | 0.0 | 0.03 Other | | 0.2703 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48411 ave 48411 max 48411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48411 Ave neighs/atom = 417.336 Neighbor list builds = 213 Dangerous builds = 157 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1561141 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1561141 -128.90778 -128.90778 -138.61774 11.843142 -12.279404 -415.41697 -128.90778 0 1561200 -128.91596 -128.91596 -9.6209113 -4.8962807 -4.5971167 -19.369336 -128.91596 0 1561300 -128.91626 -128.91626 -2.8817425 3.064205 -2.7031985 -9.006234 -128.91626 0 1561400 -128.9163 -128.9163 -0.64283259 1.1638311 -2.4732591 -0.6190698 -128.9163 0 1561500 -128.91631 -128.91631 -1.8767647 -1.5389441 -2.7414955 -1.3498544 -128.91631 0 1561600 -128.91631 -128.91631 0.5632414 0.51969583 0.62132499 0.54870337 -128.91631 0 1561700 -128.91631 -128.91631 0.00017060465 0.018242206 -0.011777579 -0.0059528128 -128.91631 0 1561800 -128.91631 -128.91631 -0.0067287561 0.0061425808 -0.017701761 -0.0086270884 -128.91631 0 1561900 -128.91631 -128.91631 -0.00042329083 -0.012097589 0.0067455706 0.0040821464 -128.91631 0 1562000 -128.91631 -128.91631 -4.6597993e-08 7.8681989e-06 1.8529829e-06 -9.8609758e-06 -128.91631 0 1562043 -128.91631 -128.91631 1.7421444e-06 7.1164392e-06 -2.8162113e-06 9.2620525e-07 -128.91631 0 Loop time of 2.98317 on 1 procs for 902 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.907776372 -128.916309228 -128.916309228 Force two-norm initial, final = 1.18975 2.95504e-08 Force max component initial, final = 1.16336 1.99168e-08 Final line search alpha, max atom move = 1 1.99168e-08 Iterations, force evaluations = 902 1804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1695 | 2.1695 | 2.1695 | 0.0 | 72.72 Neigh | 0.46639 | 0.46639 | 0.46639 | 0.0 | 15.63 Comm | 0.073966 | 0.073966 | 0.073966 | 0.0 | 2.48 Output | 0.00023293 | 0.00023293 | 0.00023293 | 0.0 | 0.01 Modify | 0.00099134 | 0.00099134 | 0.00099134 | 0.0 | 0.03 Other | | 0.2721 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48427 ave 48427 max 48427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48427 Ave neighs/atom = 417.474 Neighbor list builds = 265 Dangerous builds = 180 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1562043 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1562043 -128.99043 -128.99043 -135.42577 0.41891429 -8.1930098 -398.50322 -128.99043 0 1562100 -128.99805 -128.99805 -11.862987 0.34509282 -38.760127 2.8260735 -128.99805 0 1562200 -128.99833 -128.99833 -0.089234278 0.12615007 1.3245749 -1.7184279 -128.99833 0 1562300 -128.99834 -128.99834 0.27214192 0.47653143 -0.13959068 0.47948502 -128.99834 0 1562400 -128.99834 -128.99834 0.4701256 0.62932794 0.44059715 0.34045171 -128.99834 0 1562500 -128.99834 -128.99834 4.6317122e-05 0.00060762021 -0.00087547989 0.00040681104 -128.99834 0 1562600 -128.99834 -128.99834 -2.0790193e-05 -1.6282979e-05 -0.00022377944 0.00017769184 -128.99834 0 1562700 -128.99834 -128.99834 -1.2539572e-06 -1.1222728e-05 5.6944447e-06 1.7664113e-06 -128.99834 0 1562755 -128.99834 -128.99834 -2.1745683e-08 8.8345408e-07 -7.157153e-07 -2.3297583e-07 -128.99834 0 Loop time of 2.27651 on 1 procs for 712 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.990428142 -128.998343504 -128.998343504 Force two-norm initial, final = 1.14057 3.25707e-09 Force max component initial, final = 1.11543 2.47135e-09 Final line search alpha, max atom move = 1 2.47135e-09 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6349 | 1.6349 | 1.6349 | 0.0 | 71.82 Neigh | 0.31136 | 0.31136 | 0.31136 | 0.0 | 13.68 Comm | 0.072478 | 0.072478 | 0.072478 | 0.0 | 3.18 Output | 0.00015855 | 0.00015855 | 0.00015855 | 0.0 | 0.01 Modify | 0.00078154 | 0.00078154 | 0.00078154 | 0.0 | 0.03 Other | | 0.2568 | | | 11.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48459 ave 48459 max 48459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48459 Ave neighs/atom = 417.75 Neighbor list builds = 134 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1562755 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1562755 -129.06276 -129.06276 -114.8599 -11.163669 4.2146035 -337.63063 -129.06276 0 1562800 -129.06816 -129.06816 8.8789071 -5.0704157 15.180085 16.527052 -129.06816 0 1562900 -129.06843 -129.06843 -0.52055617 -3.0586296 0.42709179 1.0698693 -129.06843 0 1563000 -129.06844 -129.06844 -0.19789628 -0.12050417 -0.081637278 -0.39154738 -129.06844 0 1563100 -129.06844 -129.06844 -0.038575415 -0.18801494 0.17147729 -0.099188595 -129.06844 0 1563200 -129.06844 -129.06844 0.12531393 0.28064841 0.035393926 0.059899438 -129.06844 0 1563300 -129.06844 -129.06844 -0.066491451 -0.019486809 -0.11048698 -0.069500568 -129.06844 0 1563400 -129.06844 -129.06844 0.022738309 0.036073828 0.019131283 0.013009815 -129.06844 0 1563500 -129.06844 -129.06844 0.016029154 -0.0034703835 0.015446467 0.03611138 -129.06844 0 1563600 -129.06844 -129.06844 2.5053374e-05 0.00027873855 -0.00011538227 -8.8196156e-05 -129.06844 0 1563604 -129.06844 -129.06844 0.00015047242 -0.00025233963 0.00038366325 0.00032009363 -129.06844 0 Loop time of 2.64858 on 1 procs for 849 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.062761362 -129.068441081 -129.068441081 Force two-norm initial, final = 0.966839 1.60329e-06 Force max component initial, final = 0.944597 1.07299e-06 Final line search alpha, max atom move = 1 1.07299e-06 Iterations, force evaluations = 849 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9929 | 1.9929 | 1.9929 | 0.0 | 75.24 Neigh | 0.3067 | 0.3067 | 0.3067 | 0.0 | 11.58 Comm | 0.11224 | 0.11224 | 0.11224 | 0.0 | 4.24 Output | 0.00020695 | 0.00020695 | 0.00020695 | 0.0 | 0.01 Modify | 0.00094509 | 0.00094509 | 0.00094509 | 0.0 | 0.04 Other | | 0.2356 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48540 ave 48540 max 48540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48540 Ave neighs/atom = 418.448 Neighbor list builds = 161 Dangerous builds = 113 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1563604 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1563604 -129.11254 -129.11254 -78.070939 -26.644874 16.199127 -223.76707 -129.11254 0 1563700 -129.115 -129.115 -2.9293447 -0.14044888 -2.8189785 -5.8286066 -129.115 0 1563800 -129.11503 -129.11503 -0.32323904 -1.8291588 -1.2976264 2.157068 -129.11503 0 1563900 -129.11503 -129.11503 -0.093498796 -0.093985163 0.095995387 -0.28250661 -129.11503 0 1564000 -129.11503 -129.11503 -0.034491155 0.080992594 -0.051671618 -0.13279444 -129.11503 0 1564100 -129.11503 -129.11503 -0.0042226925 -0.005028165 -0.0058368322 -0.0018030804 -129.11503 0 1564199 -129.11503 -129.11503 1.3554721e-05 0.00015786338 -5.8741803e-05 -5.8457411e-05 -129.11503 0 Loop time of 1.74194 on 1 procs for 595 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.112541319 -129.115026655 -129.115026655 Force two-norm initial, final = 0.646655 9.03552e-07 Force max component initial, final = 0.625798 4.41365e-07 Final line search alpha, max atom move = 1 4.41365e-07 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3399 | 1.3399 | 1.3399 | 0.0 | 76.92 Neigh | 0.19914 | 0.19914 | 0.19914 | 0.0 | 11.43 Comm | 0.074939 | 0.074939 | 0.074939 | 0.0 | 4.30 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.01 Modify | 0.00059319 | 0.00059319 | 0.00059319 | 0.0 | 0.03 Other | | 0.1272 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48532 ave 48532 max 48532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48532 Ave neighs/atom = 418.379 Neighbor list builds = 96 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1564199 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1564199 -129.12914 -129.12914 -26.261411 -42.020786 33.119131 -69.88258 -129.12914 0 1564200 -129.12916 -129.12916 15.025288 6.0683615 30.494772 8.5127322 -129.12916 0 1564300 -129.12938 -129.12938 -2.8349257 -0.36159479 -0.73885989 -7.4043225 -129.12938 0 1564400 -129.12938 -129.12938 0.0081645196 0.031754677 0.0092666434 -0.016527762 -129.12938 0 1564500 -129.12938 -129.12938 -0.0052211424 -0.0064787753 -0.0070760664 -0.0021085854 -129.12938 0 1564600 -129.12938 -129.12938 0.00083878584 0.0023013881 0.0049397706 -0.0047248012 -129.12938 0 1564700 -129.12938 -129.12938 4.1906574e-05 -6.6674205e-06 1.9762573e-05 0.00011262457 -129.12938 0 1564800 -129.12938 -129.12938 -3.0628475e-07 -5.1486354e-07 -3.9403333e-08 -3.6458739e-07 -129.12938 0 1564900 -129.12938 -129.12938 -3.9450945e-08 -7.7650543e-08 -2.0635221e-08 -2.0067069e-08 -129.12938 0 1564930 -129.12938 -129.12938 2.974862e-09 1.1151187e-08 -1.0771544e-08 8.5449428e-09 -129.12938 0 Loop time of 2.07955 on 1 procs for 731 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.129143947 -129.129381009 -129.129381009 Force two-norm initial, final = 0.249807 4.99226e-11 Force max component initial, final = 0.195389 3.11777e-11 Final line search alpha, max atom move = 1 3.11777e-11 Iterations, force evaluations = 731 1462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5979 | 1.5979 | 1.5979 | 0.0 | 76.84 Neigh | 0.087775 | 0.087775 | 0.087775 | 0.0 | 4.22 Comm | 0.12987 | 0.12987 | 0.12987 | 0.0 | 6.25 Output | 0.00017333 | 0.00017333 | 0.00017333 | 0.0 | 0.01 Modify | 0.00076246 | 0.00076246 | 0.00076246 | 0.0 | 0.04 Other | | 0.2631 | | | 12.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48532 ave 48532 max 48532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48532 Ave neighs/atom = 418.379 Neighbor list builds = 54 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1564930 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1564930 -129.11035 -129.11035 30.374177 -55.599382 50.07341 96.648504 -129.11035 0 1565000 -129.11078 -129.11078 -2.022144 -2.7361152 0.58360085 -3.9139177 -129.11078 0 1565100 -129.1108 -129.1108 -0.41891868 -0.44744957 -0.055589351 -0.75371713 -129.1108 0 1565200 -129.1108 -129.1108 -0.13897498 -0.018373058 -0.27808892 -0.12046295 -129.1108 0 1565300 -129.1108 -129.1108 -0.16396532 -0.21295003 -0.11667831 -0.16226762 -129.1108 0 1565400 -129.1108 -129.1108 0.0060898457 -0.0025113552 0.01406404 0.006716852 -129.1108 0 1565500 -129.1108 -129.1108 9.6256721e-06 2.4797624e-05 -5.0525278e-06 9.1319198e-06 -129.1108 0 1565600 -129.1108 -129.1108 2.2664875e-06 1.013154e-06 3.9236078e-06 1.8627009e-06 -129.1108 0 1565700 -129.1108 -129.1108 -1.5793091e-08 8.9624215e-08 -5.2945402e-08 -8.4058084e-08 -129.1108 0 1565800 -129.1108 -129.1108 2.0253232e-09 2.744752e-09 6.0389046e-09 -2.7076871e-09 -129.1108 0 1565808 -129.1108 -129.1108 -5.4475227e-10 -1.9055525e-09 1.1658822e-09 -8.9458651e-10 -129.1108 0 Loop time of 2.59519 on 1 procs for 878 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.110345409 -129.110798592 -129.110798592 Force two-norm initial, final = 0.347056 7.41925e-12 Force max component initial, final = 0.270205 5.32867e-12 Final line search alpha, max atom move = 1 5.32867e-12 Iterations, force evaluations = 878 1756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0716 | 2.0716 | 2.0716 | 0.0 | 79.83 Neigh | 0.18559 | 0.18559 | 0.18559 | 0.0 | 7.15 Comm | 0.093858 | 0.093858 | 0.093858 | 0.0 | 3.62 Output | 0.00022197 | 0.00022197 | 0.00022197 | 0.0 | 0.01 Modify | 0.01319 | 0.01319 | 0.01319 | 0.0 | 0.51 Other | | 0.2307 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48484 ave 48484 max 48484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48484 Ave neighs/atom = 417.966 Neighbor list builds = 112 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1565808 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1565808 -129.06434 -129.06434 81.006402 -56.966274 61.742498 238.24298 -129.06434 0 1565900 -129.06676 -129.06676 -2.3303975 -4.2247179 -0.32219266 -2.444282 -129.06676 0 1566000 -129.06681 -129.06681 -5.201612 -9.414579 -4.1967127 -1.9935442 -129.06681 0 1566100 -129.06681 -129.06681 0.021622099 0.26528402 -0.044198075 -0.15621964 -129.06681 0 1566200 -129.06681 -129.06681 -0.21588627 -0.24550008 -0.42880088 0.026642159 -129.06681 0 1566300 -129.06681 -129.06681 0.00086441132 0.0007418249 0.001110746 0.00074066308 -129.06681 0 1566400 -129.06681 -129.06681 -0.00021197485 -0.0002573397 -0.00013191377 -0.00024667108 -129.06681 0 1566500 -129.06681 -129.06681 1.3706729e-07 -2.3605081e-07 3.8279604e-07 2.6445664e-07 -129.06681 0 1566569 -129.06681 -129.06681 -1.8034911e-08 -1.9611015e-08 -2.1944715e-07 1.8495343e-07 -129.06681 0 Loop time of 2.29648 on 1 procs for 761 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.064340534 -129.066811176 -129.066811176 Force two-norm initial, final = 0.721375 8.22413e-10 Force max component initial, final = 0.666126 6.13648e-10 Final line search alpha, max atom move = 1 6.13648e-10 Iterations, force evaluations = 761 1522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7983 | 1.7983 | 1.7983 | 0.0 | 78.31 Neigh | 0.2733 | 0.2733 | 0.2733 | 0.0 | 11.90 Comm | 0.088482 | 0.088482 | 0.088482 | 0.0 | 3.85 Output | 0.00019479 | 0.00019479 | 0.00019479 | 0.0 | 0.01 Modify | 0.00082636 | 0.00082636 | 0.00082636 | 0.0 | 0.04 Other | | 0.1354 | | | 5.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48484 ave 48484 max 48484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48484 Ave neighs/atom = 417.966 Neighbor list builds = 130 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1566569 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1566569 -129.00432 -129.00432 110.58492 -60.032667 65.342224 326.4452 -129.00432 0 1566600 -129.00836 -129.00836 -1.2797142 -4.9417611 7.5138911 -6.4112725 -129.00836 0 1566700 -129.00867 -129.00867 2.0694855 4.8424109 -1.8970341 3.2630797 -129.00867 0 1566800 -129.00869 -129.00869 -0.30686646 -0.49389977 -0.51949444 0.092794831 -129.00869 0 1566900 -129.00869 -129.00869 -0.088672675 -0.023041382 -0.28980241 0.046825768 -129.00869 0 1567000 -129.00869 -129.00869 -0.023704676 0.0076223019 -0.054609675 -0.024126654 -129.00869 0 1567100 -129.00869 -129.00869 -0.00042422635 0.0016174593 0.00097500412 -0.0038651425 -129.00869 0 1567200 -129.00869 -129.00869 0.0006314587 0.0054633811 0.0026796961 -0.0062487011 -129.00869 0 1567300 -129.00869 -129.00869 -0.017876657 -0.019447775 -0.016761419 -0.017420778 -129.00869 0 1567347 -129.00869 -129.00869 0.00023270678 -0.00015553238 0.00049814254 0.0003555102 -129.00869 0 Loop time of 1.88735 on 1 procs for 778 steps with 116 atoms 61.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.004315392 -129.008693861 -129.008693861 Force two-norm initial, final = 0.966504 1.86341e-06 Force max component initial, final = 0.91295 1.39343e-06 Final line search alpha, max atom move = 1 1.39343e-06 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.444 | 1.444 | 1.444 | 0.0 | 76.51 Neigh | 0.20753 | 0.20753 | 0.20753 | 0.0 | 11.00 Comm | 0.065975 | 0.065975 | 0.065975 | 0.0 | 3.50 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.01 Modify | 0.00081468 | 0.00081468 | 0.00081468 | 0.0 | 0.04 Other | | 0.1689 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48416 ave 48416 max 48416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48416 Ave neighs/atom = 417.379 Neighbor list builds = 119 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1567347 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1567347 -129.05446 -129.05446 -82.827628 -16.277731 4.8242918 -237.02944 -129.05446 0 1567400 -129.05702 -129.05702 3.4967228 -5.1968989 8.2173276 7.4697396 -129.05702 0 1567500 -129.05716 -129.05716 -0.086035014 3.3129409 -8.7327347 5.1616888 -129.05716 0 1567600 -129.05717 -129.05717 -0.047513479 -0.13475108 0.072519309 -0.080308663 -129.05717 0 1567700 -129.05717 -129.05717 0.027133314 0.36166625 -0.20260553 -0.07766077 -129.05717 0 1567800 -129.05717 -129.05717 -0.0038887971 -0.047212514 -0.002450994 0.037997117 -129.05717 0 1567900 -129.05717 -129.05717 -0.0024956197 -0.01044203 -0.0053343872 0.0082895583 -129.05717 0 1568000 -129.05717 -129.05717 0.0012793004 0.0021281865 0.0017957737 -8.6059008e-05 -129.05717 0 1568100 -129.05717 -129.05717 -0.00058561452 -0.00056992978 -0.00059432951 -0.00059258425 -129.05717 0 1568200 -129.05717 -129.05717 3.3996798e-07 4.5441124e-07 2.1222117e-07 3.5327153e-07 -129.05717 0 1568243 -129.05717 -129.05717 -5.3806494e-10 -4.0399701e-10 -1.8259193e-09 6.1572151e-10 -129.05717 0 Loop time of 1.97771 on 1 procs for 896 steps with 116 atoms 68.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.054460729 -129.057172537 -129.057172537 Force two-norm initial, final = 0.680144 9.40598e-12 Force max component initial, final = 0.663097 5.10646e-12 Final line search alpha, max atom move = 1 5.10646e-12 Iterations, force evaluations = 896 1792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5737 | 1.5737 | 1.5737 | 0.0 | 79.57 Neigh | 0.17451 | 0.17451 | 0.17451 | 0.0 | 8.82 Comm | 0.053755 | 0.053755 | 0.053755 | 0.0 | 2.72 Output | 0.00021577 | 0.00021577 | 0.00021577 | 0.0 | 0.01 Modify | 0.00094938 | 0.00094938 | 0.00094938 | 0.0 | 0.05 Other | | 0.1746 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48456 ave 48456 max 48456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48456 Ave neighs/atom = 417.724 Neighbor list builds = 158 Dangerous builds = 111 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1568243 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1568243 -128.99386 -128.99386 112.0057 -63.899789 72.565854 327.35105 -128.99386 0 1568300 -128.99808 -128.99808 7.1059465 21.16778 5.0004108 -4.8503515 -128.99808 0 1568400 -128.99829 -128.99829 -4.4842932 -7.0917278 -4.0830168 -2.2781351 -128.99829 0 1568500 -128.9983 -128.9983 0.48300374 2.9863961 0.38563344 -1.9230183 -128.9983 0 1568600 -128.9983 -128.9983 -0.08200438 -0.20766345 0.00062534976 -0.038975037 -128.9983 0 1568700 -128.9983 -128.9983 -0.00092528433 -0.0013436536 -0.0012933942 -0.00013880515 -128.9983 0 1568800 -128.9983 -128.9983 -5.7386215e-08 -5.3910583e-08 -5.6783295e-08 -6.1464767e-08 -128.9983 0 1568900 -128.9983 -128.9983 2.557602e-09 -3.6372382e-09 1.621834e-09 9.6882102e-09 -128.9983 0 1568903 -128.9983 -128.9983 1.8140923e-09 2.0300154e-09 -1.3635624e-09 4.7758237e-09 -128.9983 0 Loop time of 2.06566 on 1 procs for 660 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.993855748 -128.998298719 -128.998298719 Force two-norm initial, final = 0.975318 1.83179e-11 Force max component initial, final = 0.915528 1.33561e-11 Final line search alpha, max atom move = 1 1.33561e-11 Iterations, force evaluations = 660 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5382 | 1.5382 | 1.5382 | 0.0 | 74.47 Neigh | 0.19957 | 0.19957 | 0.19957 | 0.0 | 9.66 Comm | 0.10988 | 0.10988 | 0.10988 | 0.0 | 5.32 Output | 0.0001843 | 0.0001843 | 0.0001843 | 0.0 | 0.01 Modify | 0.00070405 | 0.00070405 | 0.00070405 | 0.0 | 0.03 Other | | 0.2171 | | | 10.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48400 ave 48400 max 48400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48400 Ave neighs/atom = 417.241 Neighbor list builds = 128 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1568903 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1568903 -128.93571 -128.93571 114.24892 -55.400028 64.832444 333.31434 -128.93571 0 1569000 -128.94007 -128.94007 -2.3946292 -5.9687798 4.3444797 -5.5595877 -128.94007 0 1569100 -128.94014 -128.94014 -0.67292878 1.127675 -3.8532672 0.70680588 -128.94014 0 1569200 -128.94014 -128.94014 0.22678629 0.53801035 -1.2439222 1.3862707 -128.94014 0 1569300 -128.94014 -128.94014 -0.021130943 -0.051946646 -0.068014191 0.056568007 -128.94014 0 1569400 -128.94014 -128.94014 0.024929905 0.024784373 -0.18628491 0.23629025 -128.94014 0 1569500 -128.94014 -128.94014 -0.000971435 0.004695068 -0.0031131172 -0.0044962558 -128.94014 0 1569600 -128.94014 -128.94014 -0.0032233285 -0.0036407102 -0.0021986878 -0.0038305874 -128.94014 0 1569700 -128.94014 -128.94014 -1.8687981e-07 -2.3291476e-07 -1.4175509e-07 -1.8596957e-07 -128.94014 0 1569788 -128.94014 -128.94014 8.3235688e-10 4.7073288e-10 -2.0366288e-10 2.2300007e-09 -128.94014 0 Loop time of 2.15662 on 1 procs for 885 steps with 116 atoms 62.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.935712451 -128.940138476 -128.940138476 Force two-norm initial, final = 0.982827 1.67362e-11 Force max component initial, final = 0.932508 6.23852e-12 Final line search alpha, max atom move = 1 6.23852e-12 Iterations, force evaluations = 885 1770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4502 | 1.4502 | 1.4502 | 0.0 | 67.24 Neigh | 0.37651 | 0.37651 | 0.37651 | 0.0 | 17.46 Comm | 0.12897 | 0.12897 | 0.12897 | 0.0 | 5.98 Output | 0.0001967 | 0.0001967 | 0.0001967 | 0.0 | 0.01 Modify | 0.00096178 | 0.00096178 | 0.00096178 | 0.0 | 0.04 Other | | 0.1998 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48384 ave 48384 max 48384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48384 Ave neighs/atom = 417.103 Neighbor list builds = 142 Dangerous builds = 86 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1569788 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1569788 -128.88405 -128.88405 101.53203 -48.977674 55.100226 298.47353 -128.88405 0 1569800 -128.88696 -128.88696 -2.7076041 4.305818 -6.7302453 -5.6983851 -128.88696 0 1569900 -128.88762 -128.88762 -1.5244443 -2.2213935 -2.083157 -0.26878246 -128.88762 0 1570000 -128.88766 -128.88766 0.34483222 -0.014658828 0.75544183 0.29371366 -128.88766 0 1570100 -128.88766 -128.88766 -0.15483615 0.61309466 -0.32217421 -0.75542891 -128.88766 0 1570200 -128.88766 -128.88766 0.041141478 0.14686091 -0.088479334 0.065042861 -128.88766 0 1570300 -128.88766 -128.88766 -0.026585559 0.025247725 -0.019847323 -0.085157079 -128.88766 0 1570400 -128.88766 -128.88766 -0.10921255 -0.16036862 -0.034117861 -0.13315119 -128.88766 0 1570500 -128.88766 -128.88766 -0.00061533637 -0.0042570544 -0.0037012909 0.0061123362 -128.88766 0 1570600 -128.88766 -128.88766 -0.00063901359 -0.00068970278 -0.00039756255 -0.00082977546 -128.88766 0 1570616 -128.88766 -128.88766 0.00032495112 0.00027152606 0.0005922992 0.0001110281 -128.88766 0 Loop time of 1.60868 on 1 procs for 828 steps with 116 atoms 79.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.884052467 -128.887660804 -128.887660804 Force two-norm initial, final = 0.87881 3.89582e-06 Force max component initial, final = 0.835316 1.65806e-06 Final line search alpha, max atom move = 1 1.65806e-06 Iterations, force evaluations = 828 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2427 | 1.2427 | 1.2427 | 0.0 | 77.25 Neigh | 0.1344 | 0.1344 | 0.1344 | 0.0 | 8.35 Comm | 0.05008 | 0.05008 | 0.05008 | 0.0 | 3.11 Output | 0.00021005 | 0.00021005 | 0.00021005 | 0.0 | 0.01 Modify | 0.00090551 | 0.00090551 | 0.00090551 | 0.0 | 0.06 Other | | 0.1804 | | | 11.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48376 ave 48376 max 48376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48376 Ave neighs/atom = 417.034 Neighbor list builds = 120 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1570616 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1570616 -128.84104 -128.84104 86.393153 -37.441014 44.498937 252.12154 -128.84104 0 1570700 -128.84357 -128.84357 -0.89356222 -3.600991 2.7044612 -1.7841568 -128.84357 0 1570800 -128.84361 -128.84361 0.49607096 1.4653352 -0.058625893 0.081503619 -128.84361 0 1570900 -128.84361 -128.84361 -0.82543275 -0.64358996 -0.31925428 -1.513454 -128.84361 0 1571000 -128.84361 -128.84361 0.10012421 0.20547081 -0.1108181 0.20571991 -128.84361 0 1571100 -128.84361 -128.84361 0.0042447541 0.004897741 0.0051049265 0.0027315947 -128.84361 0 1571200 -128.84361 -128.84361 0.0074758787 -0.0074834368 0.0098550144 0.020056058 -128.84361 0 1571300 -128.84361 -128.84361 0.0003467428 0.00059581342 7.7041487e-05 0.00036737351 -128.84361 0 1571400 -128.84361 -128.84361 4.4671118e-09 3.3856173e-07 5.4785549e-07 -8.7301588e-07 -128.84361 0 1571500 -128.84361 -128.84361 6.9867948e-09 5.5041537e-08 -4.0819567e-09 -2.9999196e-08 -128.84361 0 1571598 -128.84361 -128.84361 8.5403571e-09 -8.0555734e-10 2.3422166e-08 3.0044625e-09 -128.84361 0 Loop time of 2.25565 on 1 procs for 982 steps with 116 atoms 73.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.84103757 -128.843610114 -128.843610114 Force two-norm initial, final = 0.73963 6.71222e-11 Force max component initial, final = 0.705812 6.55857e-11 Final line search alpha, max atom move = 1 6.55857e-11 Iterations, force evaluations = 982 1964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7727 | 1.7727 | 1.7727 | 0.0 | 78.59 Neigh | 0.12678 | 0.12678 | 0.12678 | 0.0 | 5.62 Comm | 0.0889 | 0.0889 | 0.0889 | 0.0 | 3.94 Output | 0.00025749 | 0.00025749 | 0.00025749 | 0.0 | 0.01 Modify | 0.0012012 | 0.0012012 | 0.0012012 | 0.0 | 0.05 Other | | 0.2659 | | | 11.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48394 ave 48394 max 48394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48394 Ave neighs/atom = 417.19 Neighbor list builds = 108 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1571598 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1571598 -128.80781 -128.80781 63.829723 -30.968873 31.730424 190.72762 -128.80781 0 1571600 -128.8079 -128.8079 0.82219335 13.380923 9.797819 -20.712162 -128.8079 0 1571700 -128.80936 -128.80936 -0.30039024 0.49229458 -2.2247865 0.83132115 -128.80936 0 1571800 -128.80937 -128.80937 0.50195671 1.5618948 -0.16031514 0.10429047 -128.80937 0 1571900 -128.80937 -128.80937 -0.16439975 0.0078519397 -0.29598747 -0.20506372 -128.80937 0 1572000 -128.80937 -128.80937 0.021134143 -0.16098724 0.088024094 0.13636557 -128.80937 0 1572100 -128.80937 -128.80937 0.0036648023 -0.11448475 -0.0039336601 0.12941281 -128.80937 0 1572200 -128.80937 -128.80937 -0.0026163261 -0.0011091073 -0.0064072549 -0.00033261631 -128.80937 0 1572300 -128.80937 -128.80937 0.00038805776 0.00058115104 0.00049369353 8.93287e-05 -128.80937 0 1572400 -128.80937 -128.80937 1.4648399e-07 6.5889921e-07 1.9671862e-07 -4.1616585e-07 -128.80937 0 1572500 -128.80937 -128.80937 1.388304e-08 2.2219561e-08 -2.7404699e-08 4.6834256e-08 -128.80937 0 1572515 -128.80937 -128.80937 -4.9404211e-09 1.3690757e-09 1.5384601e-08 -3.157494e-08 -128.80937 0 Loop time of 1.91383 on 1 procs for 917 steps with 116 atoms 82.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.807811852 -128.809368195 -128.809368195 Force two-norm initial, final = 0.560276 1.15135e-10 Force max component initial, final = 0.534085 8.84164e-11 Final line search alpha, max atom move = 1 8.84164e-11 Iterations, force evaluations = 917 1834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4094 | 1.4094 | 1.4094 | 0.0 | 73.64 Neigh | 0.17175 | 0.17175 | 0.17175 | 0.0 | 8.97 Comm | 0.067354 | 0.067354 | 0.067354 | 0.0 | 3.52 Output | 0.0002799 | 0.0002799 | 0.0002799 | 0.0 | 0.01 Modify | 0.0011411 | 0.0011411 | 0.0011411 | 0.0 | 0.06 Other | | 0.2639 | | | 13.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48384 ave 48384 max 48384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48384 Ave neighs/atom = 417.103 Neighbor list builds = 94 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1572515 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1572515 -128.78486 -128.78486 43.390185 -22.894788 22.068834 130.99651 -128.78486 0 1572600 -128.7856 -128.7856 5.9959515 -2.442365 13.245097 7.1851228 -128.7856 0 1572700 -128.78561 -128.78561 0.034291265 -0.10828269 -0.096469138 0.30762562 -128.78561 0 1572800 -128.78561 -128.78561 -0.039351326 -0.1043641 0.059083682 -0.072773559 -128.78561 0 1572900 -128.78561 -128.78561 0.014127451 0.031316998 0.0022140595 0.008851295 -128.78561 0 1573000 -128.78561 -128.78561 -0.0026208125 0.0071859911 -0.018766275 0.0037178459 -128.78561 0 1573045 -128.78561 -128.78561 0.0061385601 -0.016903043 0.016171572 0.019147152 -128.78561 0 Loop time of 1.25131 on 1 procs for 530 steps with 116 atoms 75.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.784863714 -128.78560642 -128.78560642 Force two-norm initial, final = 0.385793 8.70108e-05 Force max component initial, final = 0.366901 5.36277e-05 Final line search alpha, max atom move = 1 5.36277e-05 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92881 | 0.92881 | 0.92881 | 0.0 | 74.23 Neigh | 0.13831 | 0.13831 | 0.13831 | 0.0 | 11.05 Comm | 0.036944 | 0.036944 | 0.036944 | 0.0 | 2.95 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.01 Modify | 0.00066495 | 0.00066495 | 0.00066495 | 0.0 | 0.05 Other | | 0.1464 | | | 11.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48416 ave 48416 max 48416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48416 Ave neighs/atom = 417.379 Neighbor list builds = 72 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1573045 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1573045 -128.77236 -128.77236 25.30359 -10.718105 12.097551 74.531323 -128.77236 0 1573100 -128.77258 -128.77258 2.3608709 -0.25323919 5.1446214 2.1912304 -128.77258 0 1573200 -128.77259 -128.77259 -0.89362877 -0.26243866 -0.91736743 -1.5010802 -128.77259 0 1573300 -128.77259 -128.77259 -0.046180499 -0.28940097 0.01584699 0.13501249 -128.77259 0 1573400 -128.77259 -128.77259 0.070600065 -0.029816537 0.33304043 -0.091423696 -128.77259 0 1573500 -128.77259 -128.77259 -0.023271246 -0.021521262 -0.020221934 -0.028070541 -128.77259 0 1573600 -128.77259 -128.77259 0.00051348199 0.005580803 0.0040879223 -0.0081282793 -128.77259 0 1573700 -128.77259 -128.77259 -5.0539816e-06 2.260287e-05 6.602628e-06 -4.4367443e-05 -128.77259 0 1573800 -128.77259 -128.77259 -5.9174262e-06 6.4539171e-06 2.6045914e-06 -2.6810787e-05 -128.77259 0 1573851 -128.77259 -128.77259 -1.0980668e-08 -1.717328e-08 -1.8029064e-08 2.2603389e-09 -128.77259 0 Loop time of 1.96324 on 1 procs for 806 steps with 116 atoms 69.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.772360521 -128.772591921 -128.772591921 Force two-norm initial, final = 0.218008 7.07937e-11 Force max component initial, final = 0.208781 5.05078e-11 Final line search alpha, max atom move = 1 5.05078e-11 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5733 | 1.5733 | 1.5733 | 0.0 | 80.14 Neigh | 0.10024 | 0.10024 | 0.10024 | 0.0 | 5.11 Comm | 0.085538 | 0.085538 | 0.085538 | 0.0 | 4.36 Output | 0.00023675 | 0.00023675 | 0.00023675 | 0.0 | 0.01 Modify | 0.0010438 | 0.0010438 | 0.0010438 | 0.0 | 0.05 Other | | 0.2029 | | | 10.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48416 ave 48416 max 48416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48416 Ave neighs/atom = 417.379 Neighbor list builds = 52 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1573851 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1573851 -128.7703 -128.7703 4.460113 -2.0487886 2.1490735 13.280054 -128.7703 0 1573900 -128.77031 -128.77031 0.081345435 0.064293944 0.081692143 0.098050218 -128.77031 0 1574000 -128.77031 -128.77031 -0.0038956523 -0.0036614168 0.00065482782 -0.0086803679 -128.77031 0 1574100 -128.77031 -128.77031 -0.0096124429 -0.011218565 -0.0081138347 -0.009504929 -128.77031 0 1574200 -128.77031 -128.77031 -0.00045606357 -0.001597441 -0.00017750414 0.00040675445 -128.77031 0 1574300 -128.77031 -128.77031 -0.00022146874 -0.00018550457 -0.00025268536 -0.00022621629 -128.77031 0 1574400 -128.77031 -128.77031 -1.921331e-06 -5.1538055e-07 -3.1468544e-06 -2.101758e-06 -128.77031 0 1574403 -128.77031 -128.77031 7.1328241e-07 5.2620629e-07 8.4099185e-07 7.7264907e-07 -128.77031 0 Loop time of 0.908496 on 1 procs for 552 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.770302594 -128.770310229 -128.770310229 Force two-norm initial, final = 0.0389241 3.55133e-09 Force max component initial, final = 0.0372039 2.35606e-09 Final line search alpha, max atom move = 1 2.35606e-09 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75702 | 0.75702 | 0.75702 | 0.0 | 83.33 Neigh | 0.010881 | 0.010881 | 0.010881 | 0.0 | 1.20 Comm | 0.033709 | 0.033709 | 0.033709 | 0.0 | 3.71 Output | 0.00020719 | 0.00020719 | 0.00020719 | 0.0 | 0.02 Modify | 0.00072551 | 0.00072551 | 0.00072551 | 0.0 | 0.08 Other | | 0.106 | | | 11.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48397 ave 48397 max 48397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48397 Ave neighs/atom = 417.216 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1574403 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1574403 -128.77868 -128.77868 -16.280908 6.6934746 -7.8096258 -47.726574 -128.77868 0 1574500 -128.77877 -128.77877 0.43620995 0.14982884 0.6229358 0.53586522 -128.77877 0 1574600 -128.77877 -128.77877 0.16833121 0.089633167 0.3320425 0.083317979 -128.77877 0 1574700 -128.77877 -128.77877 -0.36924498 -0.50961522 0.15557599 -0.75369572 -128.77877 0 1574800 -128.77877 -128.77877 -0.006550006 -0.020986417 0.020241567 -0.018905168 -128.77877 0 1574900 -128.77877 -128.77877 -0.0022261299 -0.001198952 -0.0031613618 -0.0023180759 -128.77877 0 1575000 -128.77877 -128.77877 -0.00079138875 -1.5555462e-05 -0.0012107551 -0.0011478557 -128.77877 0 1575100 -128.77877 -128.77877 -2.967937e-05 7.3127176e-05 -3.6814247e-05 -0.00012535104 -128.77877 0 1575106 -128.77877 -128.77877 -2.3717349e-06 6.424874e-06 -3.1140981e-05 1.7600902e-05 -128.77877 0 Loop time of 1.63241 on 1 procs for 703 steps with 116 atoms 72.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.778679816 -128.778773519 -128.778773519 Force two-norm initial, final = 0.139392 1.72581e-07 Force max component initial, final = 0.133707 8.72379e-08 Final line search alpha, max atom move = 1 8.72379e-08 Iterations, force evaluations = 703 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3662 | 1.3662 | 1.3662 | 0.0 | 83.69 Neigh | 0.033279 | 0.033279 | 0.033279 | 0.0 | 2.04 Comm | 0.067681 | 0.067681 | 0.067681 | 0.0 | 4.15 Output | 0.00020838 | 0.00020838 | 0.00020838 | 0.0 | 0.01 Modify | 0.000916 | 0.000916 | 0.000916 | 0.0 | 0.06 Other | | 0.1642 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48413 ave 48413 max 48413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48413 Ave neighs/atom = 417.353 Neighbor list builds = 30 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1575106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1575106 -128.7975 -128.7975 -32.272056 18.742729 -16.279161 -99.279736 -128.7975 0 1575200 -128.79796 -128.79796 -0.72937237 -1.7444866 1.5105678 -1.9541982 -128.79796 0 1575300 -128.79796 -128.79796 0.049729082 0.26347388 -0.25879247 0.14450584 -128.79796 0 1575400 -128.79796 -128.79796 -0.1736425 0.20248449 -0.60571699 -0.117695 -128.79796 0 1575500 -128.79796 -128.79796 -0.0014408731 -0.0071932952 0.0017800128 0.001090663 -128.79796 0 1575531 -128.79796 -128.79796 -0.024187093 0.011231585 -0.066101644 -0.017691221 -128.79796 0 Loop time of 1.26192 on 1 procs for 425 steps with 116 atoms 56.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.797504244 -128.797963074 -128.797963074 Force two-norm initial, final = 0.292905 0.000196415 Force max component initial, final = 0.27812 0.000185157 Final line search alpha, max atom move = 1 0.000185157 Iterations, force evaluations = 425 850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0343 | 1.0343 | 1.0343 | 0.0 | 81.96 Neigh | 0.088059 | 0.088059 | 0.088059 | 0.0 | 6.98 Comm | 0.028014 | 0.028014 | 0.028014 | 0.0 | 2.22 Output | 0.00010324 | 0.00010324 | 0.00010324 | 0.0 | 0.01 Modify | 0.0005362 | 0.0005362 | 0.0005362 | 0.0 | 0.04 Other | | 0.1109 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48461 ave 48461 max 48461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48461 Ave neighs/atom = 417.767 Neighbor list builds = 66 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1575531 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1575531 -128.82664 -128.82664 -52.915917 23.077438 -25.131845 -156.69334 -128.82664 0 1575600 -128.82773 -128.82773 -1.546987 -2.9155796 -7.4460363 5.7206548 -128.82773 0 1575700 -128.82775 -128.82775 0.74849476 0.13093528 1.6244161 0.49013285 -128.82775 0 1575800 -128.82776 -128.82776 -0.12789964 -0.70286706 0.18327723 0.1358909 -128.82776 0 1575900 -128.82776 -128.82776 0.26819668 0.1240441 0.25633356 0.42421239 -128.82776 0 1576000 -128.82776 -128.82776 0.0054127523 -0.080485814 -0.007338642 0.10406271 -128.82776 0 1576100 -128.82776 -128.82776 -0.14267234 -0.15441542 -0.22006193 -0.053539665 -128.82776 0 1576200 -128.82776 -128.82776 0.00028791861 0.077537704 0.033462694 -0.11013664 -128.82776 0 1576300 -128.82776 -128.82776 -0.00033056037 -0.0021264587 0.0012965415 -0.00016176383 -128.82776 0 1576400 -128.82776 -128.82776 5.1965641e-06 1.6898748e-06 -1.7429018e-05 3.1328836e-05 -128.82776 0 1576500 -128.82776 -128.82776 -1.1373725e-07 9.7043127e-07 -9.1329242e-07 -3.983506e-07 -128.82776 0 1576600 -128.82776 -128.82776 4.689773e-09 5.4451212e-09 3.4550882e-09 5.1691096e-09 -128.82776 0 1576647 -128.82776 -128.82776 -2.8115766e-09 -3.6163416e-09 -5.3620489e-10 -4.2821833e-09 -128.82776 0 Loop time of 3.08777 on 1 procs for 1116 steps with 116 atoms 56.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.826644373 -128.82775628 -128.82775628 Force two-norm initial, final = 0.458554 1.96282e-11 Force max component initial, final = 0.438907 1.19948e-11 Final line search alpha, max atom move = 1 1.19948e-11 Iterations, force evaluations = 1116 2232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3931 | 2.3931 | 2.3931 | 0.0 | 77.50 Neigh | 0.194 | 0.194 | 0.194 | 0.0 | 6.28 Comm | 0.082992 | 0.082992 | 0.082992 | 0.0 | 2.69 Output | 0.00032067 | 0.00032067 | 0.00032067 | 0.0 | 0.01 Modify | 0.0012724 | 0.0012724 | 0.0012724 | 0.0 | 0.04 Other | | 0.416 | | | 13.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48477 ave 48477 max 48477 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48477 Ave neighs/atom = 417.905 Neighbor list builds = 88 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1576647 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1576647 -128.86575 -128.86575 -69.441701 32.357122 -33.810699 -206.87153 -128.86575 0 1576700 -128.86763 -128.86763 0.68146009 -5.2280417 0.72539405 6.5470279 -128.86763 0 1576800 -128.86771 -128.86771 0.45918186 0.44248384 0.34701421 0.58804752 -128.86771 0 1576900 -128.86771 -128.86771 -0.23587424 -0.12093075 -0.25201462 -0.33467735 -128.86771 0 1577000 -128.86771 -128.86771 0.080080447 0.52949308 0.7096928 -0.99894454 -128.86771 0 1577100 -128.86771 -128.86771 0.036071579 0.11015827 0.093109663 -0.095053199 -128.86771 0 1577200 -128.86771 -128.86771 -0.0049880632 0.014156214 -0.016559248 -0.012561156 -128.86771 0 1577286 -128.86771 -128.86771 -0.0080560569 -0.0010380112 -0.011201405 -0.011928754 -128.86771 0 Loop time of 1.57338 on 1 procs for 639 steps with 116 atoms 67.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.86574889 -128.86771385 -128.86771385 Force two-norm initial, final = 0.606341 6.76506e-05 Force max component initial, final = 0.579352 3.34077e-05 Final line search alpha, max atom move = 1 3.34077e-05 Iterations, force evaluations = 639 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1599 | 1.1599 | 1.1599 | 0.0 | 73.72 Neigh | 0.20225 | 0.20225 | 0.20225 | 0.0 | 12.85 Comm | 0.0676 | 0.0676 | 0.0676 | 0.0 | 4.30 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.01 Modify | 0.00073552 | 0.00073552 | 0.00073552 | 0.0 | 0.05 Other | | 0.1427 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48493 ave 48493 max 48493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48493 Ave neighs/atom = 418.043 Neighbor list builds = 104 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1577286 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1577286 -128.91391 -128.91391 -85.108021 38.56894 -44.269631 -249.62337 -128.91391 0 1577300 -128.9163 -128.9163 2.7921831 11.730114 12.885515 -16.239079 -128.9163 0 1577400 -128.9168 -128.9168 0.96714513 1.5218641 -1.5987705 2.9783419 -128.9168 0 1577500 -128.91682 -128.91682 0.023575281 -0.18363057 -0.11717601 0.37153242 -128.91682 0 1577600 -128.91683 -128.91683 0.23275367 0.39196347 0.23529874 0.070998789 -128.91683 0 1577700 -128.91683 -128.91683 -0.021321232 -0.027967068 -0.044332648 0.0083360181 -128.91683 0 1577797 -128.91683 -128.91683 -0.001245351 -0.0030736206 0.0017612649 -0.0024236974 -128.91683 0 Loop time of 1.51478 on 1 procs for 511 steps with 116 atoms 58.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.913908211 -128.916825516 -128.916825516 Force two-norm initial, final = 0.733013 1.2065e-05 Force max component initial, final = 0.698911 8.60258e-06 Final line search alpha, max atom move = 1 8.60258e-06 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1141 | 1.1141 | 1.1141 | 0.0 | 73.55 Neigh | 0.17968 | 0.17968 | 0.17968 | 0.0 | 11.86 Comm | 0.050116 | 0.050116 | 0.050116 | 0.0 | 3.31 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.01 Modify | 0.0005784 | 0.0005784 | 0.0005784 | 0.0 | 0.04 Other | | 0.1701 | | | 11.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48493 ave 48493 max 48493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48493 Ave neighs/atom = 418.043 Neighbor list builds = 144 Dangerous builds = 114 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1577797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1577797 -128.96928 -128.96928 -96.437492 45.385191 -53.257455 -281.44021 -128.96928 0 1577800 -128.96956 -128.96956 34.33729 -93.504769 41.511011 155.00563 -128.96956 0 1577900 -128.97298 -128.97298 -0.50262754 -1.2298187 -0.064268146 -0.21379574 -128.97298 0 1578000 -128.97305 -128.97305 -0.064704199 -0.025934294 0.0085042688 -0.17668257 -128.97305 0 1578100 -128.97305 -128.97305 -0.0045334189 -0.52673059 -0.22006702 0.73319735 -128.97305 0 1578200 -128.97305 -128.97305 0.051133593 0.11716234 0.040649703 -0.0044112591 -128.97305 0 1578300 -128.97305 -128.97305 -0.00053835791 -0.00063884145 0.0003255035 -0.0013017358 -128.97305 0 1578400 -128.97305 -128.97305 -1.2281409e-06 4.4299921e-06 -1.7630914e-06 -6.3513235e-06 -128.97305 0 1578500 -128.97305 -128.97305 1.218427e-06 -2.8669759e-06 1.1862187e-05 -5.3399298e-06 -128.97305 0 1578595 -128.97305 -128.97305 -3.0228723e-08 -2.7957943e-08 -3.150653e-08 -3.1221696e-08 -128.97305 0 Loop time of 1.7902 on 1 procs for 798 steps with 116 atoms 71.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.969277705 -128.973052613 -128.973052613 Force two-norm initial, final = 0.828752 1.47007e-10 Force max component initial, final = 0.787762 8.81638e-11 Final line search alpha, max atom move = 1 8.81638e-11 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3317 | 1.3317 | 1.3317 | 0.0 | 74.39 Neigh | 0.2003 | 0.2003 | 0.2003 | 0.0 | 11.19 Comm | 0.073974 | 0.073974 | 0.073974 | 0.0 | 4.13 Output | 0.00022602 | 0.00022602 | 0.00022602 | 0.0 | 0.01 Modify | 0.00091219 | 0.00091219 | 0.00091219 | 0.0 | 0.05 Other | | 0.1831 | | | 10.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48493 ave 48493 max 48493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48493 Ave neighs/atom = 418.043 Neighbor list builds = 94 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1578595 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1578595 -129.02846 -129.02846 -99.105195 53.497321 -59.563018 -291.24989 -129.02846 0 1578600 -129.03101 -129.03101 77.702449 202.98551 164.61111 -134.48927 -129.03101 0 1578700 -129.03255 -129.03255 -10.7634 -1.9405462 -19.07059 -11.279063 -129.03255 0 1578800 -129.0326 -129.0326 -1.0127472 -1.1645908 -1.4559241 -0.41772676 -129.0326 0 1578900 -129.0326 -129.0326 0.087652535 0.099586049 0.11774394 0.045627614 -129.0326 0 1579000 -129.0326 -129.0326 -0.10935412 -0.10833826 -0.072069348 -0.14765476 -129.0326 0 1579100 -129.0326 -129.0326 -8.6805268e-05 2.9097394e-05 -1.2273985e-05 -0.00027723921 -129.0326 0 1579200 -129.0326 -129.0326 1.6155159e-06 8.0308264e-06 -2.9252193e-06 -2.5905956e-07 -129.0326 0 1579300 -129.0326 -129.0326 7.0730908e-09 7.7271501e-09 4.927352e-09 8.5647703e-09 -129.0326 0 1579343 -129.0326 -129.0326 6.0989258e-09 3.9038115e-08 -1.0053722e-07 7.9795882e-08 -129.0326 0 Loop time of 1.69843 on 1 procs for 748 steps with 116 atoms 74.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.028461509 -129.032603242 -129.032603242 Force two-norm initial, final = 0.863159 3.78169e-10 Force max component initial, final = 0.814949 2.81243e-10 Final line search alpha, max atom move = 1 2.81243e-10 Iterations, force evaluations = 748 1496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2213 | 1.2213 | 1.2213 | 0.0 | 71.91 Neigh | 0.17839 | 0.17839 | 0.17839 | 0.0 | 10.50 Comm | 0.092479 | 0.092479 | 0.092479 | 0.0 | 5.44 Output | 0.00020885 | 0.00020885 | 0.00020885 | 0.0 | 0.01 Modify | 0.00082493 | 0.00082493 | 0.00082493 | 0.0 | 0.05 Other | | 0.2052 | | | 12.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48525 ave 48525 max 48525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48525 Ave neighs/atom = 418.319 Neighbor list builds = 174 Dangerous builds = 125 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1579343 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1579343 -129.08509 -129.08509 -93.079423 58.1382 -64.918893 -272.45758 -129.08509 0 1579400 -129.0886 -129.0886 0.74062835 -1.01856 -1.8130728 5.0535179 -129.0886 0 1579500 -129.08876 -129.08876 1.2075749 3.185094 0.090134838 0.34749596 -129.08876 0 1579600 -129.08876 -129.08876 0.39392997 0.52020412 0.22578392 0.43580188 -129.08876 0 1579700 -129.08876 -129.08876 0.0056406811 0.090381759 0.27685516 -0.35031488 -129.08876 0 1579800 -129.08876 -129.08876 -0.016805651 0.032991119 -0.018431337 -0.064976734 -129.08876 0 1579900 -129.08876 -129.08876 -0.0096027108 -0.015397109 -0.0024679041 -0.010943119 -129.08876 0 1580000 -129.08876 -129.08876 -0.00085902054 0.001674857 -0.0036733866 -0.00057853201 -129.08876 0 1580099 -129.08876 -129.08876 -9.2231661e-05 0.00013386492 0.00010018382 -0.00051074373 -129.08876 0 Loop time of 1.55858 on 1 procs for 756 steps with 116 atoms 75.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.085085499 -129.088763987 -129.088763987 Force two-norm initial, final = 0.8171 1.62531e-06 Force max component initial, final = 0.762112 1.42874e-06 Final line search alpha, max atom move = 1 1.42874e-06 Iterations, force evaluations = 756 1512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1522 | 1.1522 | 1.1522 | 0.0 | 73.93 Neigh | 0.17811 | 0.17811 | 0.17811 | 0.0 | 11.43 Comm | 0.080896 | 0.080896 | 0.080896 | 0.0 | 5.19 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.01 Modify | 0.00082135 | 0.00082135 | 0.00082135 | 0.0 | 0.05 Other | | 0.1464 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48573 ave 48573 max 48573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48573 Ave neighs/atom = 418.733 Neighbor list builds = 130 Dangerous builds = 95 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1580099 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1580099 -129.12968 -129.12968 -71.873093 60.907324 -65.933182 -210.59342 -129.12968 0 1580100 -129.12979 -129.12979 35.537409 72.819994 25.653591 8.1386413 -129.12979 0 1580200 -129.13186 -129.13186 0.19428168 0.15483029 -1.6021135 2.0301282 -129.13186 0 1580300 -129.13188 -129.13188 -0.14046958 0.71992154 -0.2323342 -0.90899609 -129.13188 0 1580400 -129.13188 -129.13188 0.37117418 0.68224648 0.12934057 0.30193549 -129.13188 0 1580500 -129.13188 -129.13188 -0.080322598 -0.040607853 -0.025719673 -0.17464027 -129.13188 0 1580600 -129.13188 -129.13188 0.0021313686 0.0018465138 0.0018151908 0.0027324012 -129.13188 0 1580684 -129.13188 -129.13188 -5.1973401e-06 -1.1677506e-05 -1.3317717e-05 9.4032021e-06 -129.13188 0 Loop time of 0.975325 on 1 procs for 585 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.129680006 -129.131884119 -129.131884119 Force two-norm initial, final = 0.653045 4.793e-07 Force max component initial, final = 0.588887 8.96205e-08 Final line search alpha, max atom move = 1 8.96205e-08 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71002 | 0.71002 | 0.71002 | 0.0 | 72.80 Neigh | 0.13209 | 0.13209 | 0.13209 | 0.0 | 13.54 Comm | 0.039242 | 0.039242 | 0.039242 | 0.0 | 4.02 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.02 Modify | 0.00062823 | 0.00062823 | 0.00062823 | 0.0 | 0.06 Other | | 0.09319 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48581 ave 48581 max 48581 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48581 Ave neighs/atom = 418.802 Neighbor list builds = 127 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1580684 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1580684 -129.15019 -129.15019 -31.089893 62.262008 -60.268405 -95.263283 -129.15019 0 1580700 -129.15057 -129.15057 0.62235079 3.07471 2.5864827 -3.7941403 -129.15057 0 1580800 -129.15065 -129.15065 0.23281554 -0.2639488 0.13136183 0.83103359 -129.15065 0 1580900 -129.15065 -129.15065 -0.20925367 -0.17456851 -0.3155718 -0.13762069 -129.15065 0 1581000 -129.15065 -129.15065 -0.018986088 0.026243368 -0.0046494435 -0.078552189 -129.15065 0 1581100 -129.15065 -129.15065 0.0084264007 0.0064406784 0.027123297 -0.0082847732 -129.15065 0 1581200 -129.15065 -129.15065 0.00072008829 0.00098150386 0.00078380369 0.00039495733 -129.15065 0 1581300 -129.15065 -129.15065 5.6415741e-05 7.8402094e-05 4.7868126e-05 4.2977003e-05 -129.15065 0 1581400 -129.15065 -129.15065 1.524629e-07 1.3353709e-07 1.5027231e-07 1.7357931e-07 -129.15065 0 1581447 -129.15065 -129.15065 -1.0245848e-08 -7.1814413e-08 6.0352579e-08 -1.9275712e-08 -129.15065 0 Loop time of 1.44169 on 1 procs for 763 steps with 116 atoms 78.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.150185302 -129.15064941 -129.15064941 Force two-norm initial, final = 0.36481 5.07198e-09 Force max component initial, final = 0.266327 1.01125e-09 Final line search alpha, max atom move = 1 1.01125e-09 Iterations, force evaluations = 763 1526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1636 | 1.1636 | 1.1636 | 0.0 | 80.71 Neigh | 0.090195 | 0.090195 | 0.090195 | 0.0 | 6.26 Comm | 0.055589 | 0.055589 | 0.055589 | 0.0 | 3.86 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.01 Modify | 0.00080371 | 0.00080371 | 0.00080371 | 0.0 | 0.06 Other | | 0.1313 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48613 ave 48613 max 48613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48613 Ave neighs/atom = 419.078 Neighbor list builds = 72 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1581447 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1581447 -129.13647 -129.13647 25.130456 57.358559 -49.233005 67.265814 -129.13647 0 1581500 -129.13668 -129.13668 -0.15705959 0.87318487 -0.6379149 -0.70644874 -129.13668 0 1581600 -129.13669 -129.13669 -0.12027426 0.072948491 0.12878042 -0.5625517 -129.13669 0 1581700 -129.13669 -129.13669 -0.044989797 0.12234932 0.057944125 -0.31526284 -129.13669 0 1581800 -129.13669 -129.13669 0.32056454 -0.0069957292 0.46096075 0.50772861 -129.13669 0 1581900 -129.13669 -129.13669 0.0010063444 -0.0316017 0.071053529 -0.036432796 -129.13669 0 1582000 -129.13669 -129.13669 -0.01490838 -0.021240908 0.0019949112 -0.025479142 -129.13669 0 1582100 -129.13669 -129.13669 -0.016364639 -0.041347301 -0.015135864 0.0073892489 -129.13669 0 1582200 -129.13669 -129.13669 -1.1702174e-05 -2.3978074e-05 -3.3860096e-05 2.2731649e-05 -129.13669 0 1582240 -129.13669 -129.13669 8.5038622e-06 1.075116e-05 3.0307559e-06 1.1729671e-05 -129.13669 0 Loop time of 1.76782 on 1 procs for 793 steps with 116 atoms 67.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.136472648 -129.136693881 -129.136693881 Force two-norm initial, final = 0.285929 8.04521e-08 Force max component initial, final = 0.188037 3.27891e-08 Final line search alpha, max atom move = 1 3.27891e-08 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4341 | 1.4341 | 1.4341 | 0.0 | 81.12 Neigh | 0.048647 | 0.048647 | 0.048647 | 0.0 | 2.75 Comm | 0.05667 | 0.05667 | 0.05667 | 0.0 | 3.21 Output | 0.00020552 | 0.00020552 | 0.00020552 | 0.0 | 0.01 Modify | 0.00092816 | 0.00092816 | 0.00092816 | 0.0 | 0.05 Other | | 0.2273 | | | 12.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48629 ave 48629 max 48629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48629 Ave neighs/atom = 419.216 Neighbor list builds = 48 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1582240 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1582240 -129.087 -129.087 89.052403 48.273991 -30.473405 249.35662 -129.087 0 1582300 -129.0896 -129.0896 20.047244 39.703392 4.2175181 16.220822 -129.0896 0 1582400 -129.08968 -129.08968 -0.19102198 -0.17691477 -0.18191038 -0.21424078 -129.08968 0 1582500 -129.08968 -129.08968 -0.13895908 0.10639557 0.091399867 -0.61467267 -129.08968 0 1582600 -129.08968 -129.08968 0.015068307 0.042250213 0.08281233 -0.079857621 -129.08968 0 1582700 -129.08968 -129.08968 0.0021970566 0.0021360524 0.0021024409 0.0023526767 -129.08968 0 1582800 -129.08968 -129.08968 4.1895675e-05 3.8857e-05 -2.582838e-05 0.00011265841 -129.08968 0 1582900 -129.08968 -129.08968 -4.6744272e-07 3.8215397e-06 -3.2143632e-06 -2.0095047e-06 -129.08968 0 1583000 -129.08968 -129.08968 7.1065899e-10 1.6824226e-08 -5.0717655e-10 -1.4185072e-08 -129.08968 0 1583014 -129.08968 -129.08968 1.4719875e-07 1.5430361e-07 1.5013634e-07 1.3715629e-07 -129.08968 0 Loop time of 1.98196 on 1 procs for 774 steps with 116 atoms 60.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.086999785 -129.089680059 -129.089680059 Force two-norm initial, final = 0.731374 7.36254e-10 Force max component initial, final = 0.697109 4.31486e-10 Final line search alpha, max atom move = 1 4.31486e-10 Iterations, force evaluations = 774 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4773 | 1.4773 | 1.4773 | 0.0 | 74.54 Neigh | 0.14085 | 0.14085 | 0.14085 | 0.0 | 7.11 Comm | 0.12617 | 0.12617 | 0.12617 | 0.0 | 6.37 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.01 Modify | 0.0008955 | 0.0008955 | 0.0008955 | 0.0 | 0.05 Other | | 0.2365 | | | 11.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48597 ave 48597 max 48597 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48597 Ave neighs/atom = 418.94 Neighbor list builds = 98 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1583014 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1583014 -129.01104 -129.01104 138.97685 30.495896 -13.991329 400.42599 -129.01104 0 1583100 -129.01752 -129.01752 2.003197 9.5271774 2.3919648 -5.9095514 -129.01752 0 1583200 -129.01763 -129.01763 -0.93118521 -2.8794524 0.40740962 -0.32151284 -129.01763 0 1583300 -129.01763 -129.01763 0.029948639 -0.5421582 0.66904583 -0.037041713 -129.01763 0 1583400 -129.01763 -129.01763 0.043996567 0.031488575 0.061426466 0.039074659 -129.01763 0 1583500 -129.01763 -129.01763 0.20625046 0.30249146 0.17061173 0.14564821 -129.01763 0 1583600 -129.01763 -129.01763 0.0026462632 -0.0048634174 -0.014371239 0.027173446 -129.01763 0 1583700 -129.01763 -129.01763 1.590199e-05 0.00010047227 0.00032027288 -0.00037303918 -129.01763 0 1583749 -129.01763 -129.01763 -1.6520899e-05 -1.7673623e-05 -1.4552188e-05 -1.7336885e-05 -129.01763 0 Loop time of 2.37407 on 1 procs for 735 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.011037982 -129.017632748 -129.017632748 Force two-norm initial, final = 1.15017 1.30501e-07 Force max component initial, final = 1.11972 4.94448e-08 Final line search alpha, max atom move = 1 4.94448e-08 Iterations, force evaluations = 735 1470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6819 | 1.6819 | 1.6819 | 0.0 | 70.84 Neigh | 0.33024 | 0.33024 | 0.33024 | 0.0 | 13.91 Comm | 0.10396 | 0.10396 | 0.10396 | 0.0 | 4.38 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.01 Modify | 0.00078893 | 0.00078893 | 0.00078893 | 0.0 | 0.03 Other | | 0.257 | | | 10.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48525 ave 48525 max 48525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48525 Ave neighs/atom = 418.319 Neighbor list builds = 178 Dangerous builds = 120 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1583749 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1583749 -128.92266 -128.92266 167.36395 9.1099665 -0.72520344 493.70708 -128.92266 0 1583800 -128.93172 -128.93172 68.888078 68.863926 61.122356 76.677952 -128.93172 0 1583900 -128.93227 -128.93227 11.409997 23.685339 10.074786 0.46986434 -128.93227 0 1584000 -128.93228 -128.93228 -0.3346774 -3.4117442 1.1091293 1.2985827 -128.93228 0 1584100 -128.93228 -128.93228 0.03065293 -0.038563026 0.12358037 0.0069414455 -128.93228 0 1584200 -128.93228 -128.93228 -0.0081407297 -0.0028258412 -0.0098404072 -0.011755941 -128.93228 0 1584300 -128.93228 -128.93228 0.00073110404 -0.0027726934 0.0089528712 -0.0039868657 -128.93228 0 1584312 -128.93228 -128.93228 -0.0008796852 0.001165411 -0.0014210209 -0.0023834457 -128.93228 0 Loop time of 1.83705 on 1 procs for 563 steps with 116 atoms 50.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.922661224 -128.932280549 -128.932280549 Force two-norm initial, final = 1.41359 8.78763e-06 Force max component initial, final = 1.38111 6.66698e-06 Final line search alpha, max atom move = 1 6.66698e-06 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3644 | 1.3644 | 1.3644 | 0.0 | 74.27 Neigh | 0.24688 | 0.24688 | 0.24688 | 0.0 | 13.44 Comm | 0.083558 | 0.083558 | 0.083558 | 0.0 | 4.55 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.01 Modify | 0.00061154 | 0.00061154 | 0.00061154 | 0.0 | 0.03 Other | | 0.1415 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48461 ave 48461 max 48461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48461 Ave neighs/atom = 417.767 Neighbor list builds = 142 Dangerous builds = 100 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1584312 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1584312 -128.83332 -128.83332 176.99922 -7.0075887 8.2211168 529.78412 -128.83332 0 1584400 -128.84393 -128.84393 -1.9551089 -0.87087526 -2.3674591 -2.6269924 -128.84393 0 1584500 -128.84401 -128.84401 0.017115198 0.06974703 0.16466627 -0.18306771 -128.84401 0 1584600 -128.84402 -128.84402 0.062506128 0.056863856 -0.21730491 0.34795944 -128.84402 0 1584700 -128.84402 -128.84402 0.21897317 0.24036443 0.93322596 -0.51667088 -128.84402 0 1584800 -128.84402 -128.84402 0.0086198124 0.054863847 0.018649834 -0.047654244 -128.84402 0 1584900 -128.84402 -128.84402 -0.12335332 -0.19837268 -0.10781267 -0.063874603 -128.84402 0 1585000 -128.84402 -128.84402 -0.007689306 -0.01945243 0.0081559437 -0.011771431 -128.84402 0 1585100 -128.84402 -128.84402 -0.018590338 -0.023753779 -0.011291658 -0.020725577 -128.84402 0 1585200 -128.84402 -128.84402 0.0020139969 0.00042293794 0.0087999439 -0.0031808911 -128.84402 0 1585300 -128.84402 -128.84402 -0.00028753313 0.00035831016 8.0726961e-05 -0.0013016365 -128.84402 0 1585400 -128.84402 -128.84402 1.6654553e-05 -0.0011275348 0.00060900314 0.0005684953 -128.84402 0 1585497 -128.84402 -128.84402 -1.355331e-06 -1.398204e-05 9.9438134e-07 8.9216654e-06 -128.84402 0 Loop time of 3.31328 on 1 procs for 1185 steps with 116 atoms 53.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.833316009 -128.844018116 -128.844018116 Force two-norm initial, final = 1.51658 4.70829e-08 Force max component initial, final = 1.48275 3.91581e-08 Final line search alpha, max atom move = 1 3.91581e-08 Iterations, force evaluations = 1185 2370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7103 | 2.7103 | 2.7103 | 0.0 | 81.80 Neigh | 0.26956 | 0.26956 | 0.26956 | 0.0 | 8.14 Comm | 0.096145 | 0.096145 | 0.096145 | 0.0 | 2.90 Output | 0.00026917 | 0.00026917 | 0.00026917 | 0.0 | 0.01 Modify | 0.013554 | 0.013554 | 0.013554 | 0.0 | 0.41 Other | | 0.2235 | | | 6.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48437 ave 48437 max 48437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48437 Ave neighs/atom = 417.56 Neighbor list builds = 137 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1585497 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1585497 -128.74963 -128.74963 171.46772 -17.104226 12.138967 519.36841 -128.74963 0 1585500 -128.75045 -128.75045 127.97785 74.542906 58.590837 250.79982 -128.75045 0 1585600 -128.7596 -128.7596 -2.0162229 1.8308149 -7.6685255 -0.21095807 -128.7596 0 1585700 -128.75973 -128.75973 -0.12459248 0.13557082 -0.32363947 -0.18570878 -128.75973 0 1585800 -128.75973 -128.75973 0.037103298 0.17205967 0.22364398 -0.28439376 -128.75973 0 1585900 -128.75973 -128.75973 -0.10108846 -0.23940976 0.062006211 -0.12586184 -128.75973 0 1586000 -128.75973 -128.75973 0.22209229 0.41807484 -0.15997974 0.40818178 -128.75973 0 1586100 -128.75973 -128.75973 -0.18674425 -0.17792154 -0.23454012 -0.14777109 -128.75973 0 1586200 -128.75973 -128.75973 -0.0065330166 0.061792011 -0.035514953 -0.045876108 -128.75973 0 1586300 -128.75973 -128.75973 0.0046147685 0.017400158 -0.018079182 0.014523328 -128.75973 0 1586400 -128.75973 -128.75973 0.0014244626 0.0031061763 0.002047331 -0.00088011949 -128.75973 0 1586500 -128.75973 -128.75973 -4.5989772e-06 2.6601077e-05 2.8750515e-05 -6.9148524e-05 -128.75973 0 1586600 -128.75973 -128.75973 -3.5102007e-08 -5.1981741e-08 -2.5054611e-08 -2.8269667e-08 -128.75973 0 1586700 -128.75973 -128.75973 4.8955697e-10 2.0665788e-08 -1.7826902e-08 -1.3702149e-09 -128.75973 0 1586737 -128.75973 -128.75973 1.5464874e-09 3.6501313e-09 -1.2551307e-09 2.2444616e-09 -128.75973 0 Loop time of 2.32469 on 1 procs for 1240 steps with 116 atoms 76.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.74963224 -128.759728522 -128.759728522 Force two-norm initial, final = 1.48741 1.29598e-11 Force max component initial, final = 1.45436 1.02277e-11 Final line search alpha, max atom move = 1 1.02277e-11 Iterations, force evaluations = 1240 2480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.811 | 1.811 | 1.811 | 0.0 | 77.90 Neigh | 0.16884 | 0.16884 | 0.16884 | 0.0 | 7.26 Comm | 0.092645 | 0.092645 | 0.092645 | 0.0 | 3.99 Output | 0.00031233 | 0.00031233 | 0.00031233 | 0.0 | 0.01 Modify | 0.0013084 | 0.0013084 | 0.0013084 | 0.0 | 0.06 Other | | 0.2505 | | | 10.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48401 ave 48401 max 48401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48401 Ave neighs/atom = 417.25 Neighbor list builds = 109 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1586737 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1586737 -128.67478 -128.67478 157.69931 -23.566089 13.359852 483.30415 -128.67478 0 1586800 -128.68304 -128.68304 -18.290439 -23.533862 -34.026281 2.6888272 -128.68304 0 1586900 -128.6833 -128.6833 -0.6928327 -6.9769863 1.1152434 3.7832447 -128.6833 0 1587000 -128.68338 -128.68338 0.11565166 0.11129874 0.162956 0.072700239 -128.68338 0 1587100 -128.68338 -128.68338 -0.0056405086 0.020208924 -0.012287694 -0.024842756 -128.68338 0 1587200 -128.68338 -128.68338 -0.0012523553 -0.0014029893 -0.0020587265 -0.00029535009 -128.68338 0 1587293 -128.68338 -128.68338 -1.5018506e-06 2.3450998e-06 -8.4906823e-06 1.6400306e-06 -128.68338 0 Loop time of 1.18624 on 1 procs for 556 steps with 116 atoms 72.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.674777037 -128.683384007 -128.683384007 Force two-norm initial, final = 1.3846 4.40583e-07 Force max component initial, final = 1.35408 9.27083e-08 Final line search alpha, max atom move = 1 9.27083e-08 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75392 | 0.75392 | 0.75392 | 0.0 | 63.56 Neigh | 0.27081 | 0.27081 | 0.27081 | 0.0 | 22.83 Comm | 0.051725 | 0.051725 | 0.051725 | 0.0 | 4.36 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.01 Modify | 0.00057554 | 0.00057554 | 0.00057554 | 0.0 | 0.05 Other | | 0.1091 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48351 ave 48351 max 48351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48351 Ave neighs/atom = 416.819 Neighbor list builds = 150 Dangerous builds = 90 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1587293 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1587293 -128.61033 -128.61033 136.55495 -27.064901 13.576465 423.15327 -128.61033 0 1587300 -128.61481 -128.61481 5.3997628 -11.078656 -4.3055212 31.583466 -128.61481 0 1587400 -128.61698 -128.61698 -13.878576 -37.840353 -0.59382032 -3.2015536 -128.61698 0 1587500 -128.617 -128.617 0.24216324 1.2931597 -0.53809266 -0.028577285 -128.617 0 1587600 -128.617 -128.617 0.17141489 0.99724771 -0.49683874 0.01383571 -128.617 0 1587700 -128.617 -128.617 -0.061095195 0.13150448 0.062396151 -0.37718622 -128.617 0 1587800 -128.617 -128.617 0.091480837 -0.017269944 0.22887952 0.062832935 -128.617 0 1587900 -128.617 -128.617 0.20544884 0.17911499 0.36562006 0.071611474 -128.617 0 1588000 -128.617 -128.617 0.0056695639 0.21556565 -0.1949091 -0.0036478604 -128.617 0 1588100 -128.617 -128.617 0.0068766678 0.0025274679 0.012491917 0.005610618 -128.617 0 1588200 -128.617 -128.617 -9.981327e-05 -7.0335816e-05 -0.00013011476 -9.8989237e-05 -128.617 0 1588300 -128.617 -128.617 1.9462126e-08 4.4822127e-07 -6.5463029e-07 2.647954e-07 -128.617 0 1588352 -128.617 -128.617 -3.4599621e-08 3.9866206e-08 -1.0512204e-08 -1.3315286e-07 -128.617 0 Loop time of 2.81328 on 1 procs for 1059 steps with 116 atoms 56.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.610328299 -128.617002264 -128.617002264 Force two-norm initial, final = 1.21377 6.40612e-10 Force max component initial, final = 1.18616 3.73241e-10 Final line search alpha, max atom move = 1 3.73241e-10 Iterations, force evaluations = 1059 2118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3251 | 2.3251 | 2.3251 | 0.0 | 82.65 Neigh | 0.11261 | 0.11261 | 0.11261 | 0.0 | 4.00 Comm | 0.10071 | 0.10071 | 0.10071 | 0.0 | 3.58 Output | 0.00030231 | 0.00030231 | 0.00030231 | 0.0 | 0.01 Modify | 0.0011718 | 0.0011718 | 0.0011718 | 0.0 | 0.04 Other | | 0.2733 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48319 ave 48319 max 48319 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48319 Ave neighs/atom = 416.543 Neighbor list builds = 116 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1588352 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1588352 -128.55622 -128.55622 113.97091 -28.031052 10.457118 359.48668 -128.55622 0 1588400 -128.56072 -128.56072 -0.96026036 12.03011 -10.274056 -4.6368356 -128.56072 0 1588500 -128.56106 -128.56106 -5.4294187 -7.1206863 2.1360263 -11.303596 -128.56106 0 1588600 -128.56107 -128.56107 0.11625903 -0.28316298 0.67789326 -0.045953188 -128.56107 0 1588700 -128.56107 -128.56107 0.29953574 0.21693471 0.7577715 -0.076098985 -128.56107 0 1588800 -128.56107 -128.56107 0.00059891404 0.0056491006 0.0040554998 -0.0079078583 -128.56107 0 1588900 -128.56107 -128.56107 0.028188344 0.043604503 0.0071737433 0.033786784 -128.56107 0 1588910 -128.56107 -128.56107 -0.0012225184 -0.0051926391 0.0014126339 0.00011245006 -128.56107 0 Loop time of 1.77924 on 1 procs for 558 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.556216036 -128.561069129 -128.561069129 Force two-norm initial, final = 1.03208 4.34383e-05 Force max component initial, final = 1.00815 1.45687e-05 Final line search alpha, max atom move = 1 1.45687e-05 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2707 | 1.2707 | 1.2707 | 0.0 | 71.42 Neigh | 0.27439 | 0.27439 | 0.27439 | 0.0 | 15.42 Comm | 0.071935 | 0.071935 | 0.071935 | 0.0 | 4.04 Output | 0.00014567 | 0.00014567 | 0.00014567 | 0.0 | 0.01 Modify | 0.00062108 | 0.00062108 | 0.00062108 | 0.0 | 0.03 Other | | 0.1615 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48319 ave 48319 max 48319 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48319 Ave neighs/atom = 416.543 Neighbor list builds = 128 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1588910 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1588910 -128.51229 -128.51229 91.962876 -26.244154 9.3391921 292.79359 -128.51229 0 1589000 -128.51548 -128.51548 -0.57236961 1.6172978 -0.82566711 -2.5087395 -128.51548 0 1589100 -128.51556 -128.51556 -1.1911577 -1.3841652 -0.94636618 -1.2429416 -128.51556 0 1589200 -128.51556 -128.51556 -0.029262702 -0.21016279 0.18246473 -0.060090045 -128.51556 0 1589300 -128.51556 -128.51556 0.019492244 0.0076350129 0.027905809 0.022935912 -128.51556 0 1589400 -128.51556 -128.51556 -0.016578272 0.0011826318 -0.04911941 -0.0017980366 -128.51556 0 1589500 -128.51556 -128.51556 0.00071536866 0.0014343746 0.0013999041 -0.00068817282 -128.51556 0 1589600 -128.51556 -128.51556 -0.00029760538 -0.0024435792 -0.0009658335 0.0025165965 -128.51556 0 1589700 -128.51556 -128.51556 3.9264978e-07 1.3344118e-06 1.1751256e-06 -1.331588e-06 -128.51556 0 1589767 -128.51556 -128.51556 -4.4601955e-08 -5.5656492e-08 1.3446026e-08 -9.15954e-08 -128.51556 0 Loop time of 1.83582 on 1 procs for 857 steps with 116 atoms 72.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.512288599 -128.51555849 -128.51555849 Force two-norm initial, final = 0.84159 3.08456e-10 Force max component initial, final = 0.821432 2.5697e-10 Final line search alpha, max atom move = 1 2.5697e-10 Iterations, force evaluations = 857 1714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3822 | 1.3822 | 1.3822 | 0.0 | 75.29 Neigh | 0.1822 | 0.1822 | 0.1822 | 0.0 | 9.92 Comm | 0.075607 | 0.075607 | 0.075607 | 0.0 | 4.12 Output | 0.00021887 | 0.00021887 | 0.00021887 | 0.0 | 0.01 Modify | 0.00098205 | 0.00098205 | 0.00098205 | 0.0 | 0.05 Other | | 0.1946 | | | 10.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48231 ave 48231 max 48231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48231 Ave neighs/atom = 415.784 Neighbor list builds = 96 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1589767 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1589767 -128.47819 -128.47819 72.719393 -19.479852 8.4383859 229.19965 -128.47819 0 1589800 -128.48002 -128.48002 -10.847605 -3.1631488 6.5798128 -35.959479 -128.48002 0 1589900 -128.48019 -128.48019 -1.9018806 -0.26412326 -4.1282059 -1.3133126 -128.48019 0 1590000 -128.48021 -128.48021 -0.13400265 0.0263897 -0.29253082 -0.13586684 -128.48021 0 1590100 -128.48021 -128.48021 0.1367033 0.37876062 -0.035128323 0.066477596 -128.48021 0 1590200 -128.48021 -128.48021 -0.031999257 -0.039627985 -0.041874967 -0.014494818 -128.48021 0 1590300 -128.48021 -128.48021 1.7311397e-05 0.00031087214 -0.00011506958 -0.00014386837 -128.48021 0 1590400 -128.48021 -128.48021 1.0934086e-07 -2.7931686e-06 2.4817592e-06 6.3943199e-07 -128.48021 0 1590500 -128.48021 -128.48021 2.8753123e-08 3.5489209e-08 3.8052643e-08 1.2717517e-08 -128.48021 0 1590600 -128.48021 -128.48021 -1.615076e-09 -1.0020216e-09 -1.2243857e-09 -2.6188205e-09 -128.48021 0 1590618 -128.48021 -128.48021 5.4845266e-10 6.2999709e-10 4.8395945e-10 5.3140146e-10 -128.48021 0 Loop time of 1.60691 on 1 procs for 851 steps with 116 atoms 92.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.47819149 -128.480206017 -128.480206017 Force two-norm initial, final = 0.658538 3.62646e-12 Force max component initial, final = 0.643229 1.76854e-12 Final line search alpha, max atom move = 1 1.76854e-12 Iterations, force evaluations = 851 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.236 | 1.236 | 1.236 | 0.0 | 76.92 Neigh | 0.13554 | 0.13554 | 0.13554 | 0.0 | 8.43 Comm | 0.064605 | 0.064605 | 0.064605 | 0.0 | 4.02 Output | 0.00024414 | 0.00024414 | 0.00024414 | 0.0 | 0.02 Modify | 0.0010726 | 0.0010726 | 0.0010726 | 0.0 | 0.07 Other | | 0.1694 | | | 10.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48191 ave 48191 max 48191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48191 Ave neighs/atom = 415.44 Neighbor list builds = 116 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1590618 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1590618 -128.45365 -128.45365 50.842523 -17.104011 5.2022644 164.42932 -128.45365 0 1590700 -128.45468 -128.45468 -0.45056838 -2.0050682 -0.37676294 1.030126 -128.45468 0 1590800 -128.4547 -128.4547 0.89162357 -0.025698138 1.1945279 1.5060409 -128.4547 0 1590900 -128.4547 -128.4547 -0.06581005 0.32092053 -0.043132673 -0.475218 -128.4547 0 1591000 -128.4547 -128.4547 0.0095223545 -0.033651216 0.010626249 0.051592031 -128.4547 0 1591100 -128.4547 -128.4547 -0.004920837 0.0094470383 -0.0090548815 -0.015154668 -128.4547 0 1591200 -128.4547 -128.4547 7.287128e-05 8.9816883e-05 9.2947535e-05 3.584942e-05 -128.4547 0 1591288 -128.4547 -128.4547 -6.9024635e-06 -9.7148746e-06 -8.5396212e-06 -2.4528946e-06 -128.4547 0 Loop time of 1.48278 on 1 procs for 670 steps with 116 atoms 79.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.453646309 -128.454701187 -128.454701187 Force two-norm initial, final = 0.473222 3.80201e-08 Force max component initial, final = 0.461578 2.72768e-08 Final line search alpha, max atom move = 1 2.72768e-08 Iterations, force evaluations = 670 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0778 | 1.0778 | 1.0778 | 0.0 | 72.69 Neigh | 0.17739 | 0.17739 | 0.17739 | 0.0 | 11.96 Comm | 0.046587 | 0.046587 | 0.046587 | 0.0 | 3.14 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.01 Modify | 0.00083399 | 0.00083399 | 0.00083399 | 0.0 | 0.06 Other | | 0.18 | | | 12.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48167 ave 48167 max 48167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48167 Ave neighs/atom = 415.233 Neighbor list builds = 96 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1591288 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1591288 -128.43829 -128.43829 31.299182 -11.640443 2.9517588 102.58623 -128.43829 0 1591300 -128.43863 -128.43863 -0.18416173 -1.0105437 2.1913321 -1.7332737 -128.43863 0 1591400 -128.43871 -128.43871 0.21457023 0.64888222 -0.51571661 0.5105451 -128.43871 0 1591500 -128.43871 -128.43871 -0.09851135 -0.059768514 0.21163415 -0.44739969 -128.43871 0 1591600 -128.43871 -128.43871 -0.016276002 -0.077303592 -0.097075694 0.12555128 -128.43871 0 1591700 -128.43871 -128.43871 -0.053766031 -0.041374333 -0.033540504 -0.086383256 -128.43871 0 1591800 -128.43871 -128.43871 5.7761345e-06 -4.3273101e-05 3.0658472e-05 2.9943032e-05 -128.43871 0 1591814 -128.43871 -128.43871 3.4338123e-05 4.2290926e-05 2.3046239e-05 3.7677205e-05 -128.43871 0 Loop time of 1.14059 on 1 procs for 526 steps with 116 atoms 72.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.438294998 -128.438710771 -128.438710771 Force two-norm initial, final = 0.295483 3.75905e-07 Force max component initial, final = 0.28803 1.18755e-07 Final line search alpha, max atom move = 1 1.18755e-07 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92521 | 0.92521 | 0.92521 | 0.0 | 81.12 Neigh | 0.085799 | 0.085799 | 0.085799 | 0.0 | 7.52 Comm | 0.032187 | 0.032187 | 0.032187 | 0.0 | 2.82 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.01 Modify | 0.00061297 | 0.00061297 | 0.00061297 | 0.0 | 0.05 Other | | 0.09663 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48167 ave 48167 max 48167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48167 Ave neighs/atom = 415.233 Neighbor list builds = 54 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1591814 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1591814 -128.43201 -128.43201 15.03846 -1.8920307 3.5566937 43.450716 -128.43201 0 1591900 -128.43209 -128.43209 0.22441781 0.1136547 0.21677781 0.3428209 -128.43209 0 1592000 -128.43209 -128.43209 -0.31606231 -0.21354568 -0.049701643 -0.68493961 -128.43209 0 1592100 -128.43209 -128.43209 0.0027962195 -0.021270693 -0.0078980782 0.037557429 -128.43209 0 1592200 -128.43209 -128.43209 -0.00010432787 4.823447e-05 -0.00015627419 -0.0002049439 -128.43209 0 1592300 -128.43209 -128.43209 5.5511146e-07 4.4671569e-07 7.5303762e-07 4.6558107e-07 -128.43209 0 1592400 -128.43209 -128.43209 -1.4297314e-08 -3.2240604e-08 5.5541057e-09 -1.6205443e-08 -128.43209 0 1592412 -128.43209 -128.43209 -1.1777426e-09 -1.8848252e-09 -7.8366153e-10 -8.6474089e-10 -128.43209 0 Loop time of 1.09786 on 1 procs for 598 steps with 116 atoms 81.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.432014431 -128.432088726 -128.432088726 Force two-norm initial, final = 0.124773 1.2104e-11 Force max component initial, final = 0.12201 5.29293e-12 Final line search alpha, max atom move = 1 5.29293e-12 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90791 | 0.90791 | 0.90791 | 0.0 | 82.70 Neigh | 0.040587 | 0.040587 | 0.040587 | 0.0 | 3.70 Comm | 0.033684 | 0.033684 | 0.033684 | 0.0 | 3.07 Output | 0.00015736 | 0.00015736 | 0.00015736 | 0.0 | 0.01 Modify | 0.00068426 | 0.00068426 | 0.00068426 | 0.0 | 0.06 Other | | 0.1148 | | | 10.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48183 ave 48183 max 48183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48183 Ave neighs/atom = 415.371 Neighbor list builds = 30 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1592412 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1592412 -128.43474 -128.43474 -4.7414644 2.2605255 -0.56244425 -15.922474 -128.43474 0 1592500 -128.43475 -128.43475 -0.3176801 -0.67881807 -0.16505897 -0.10916324 -128.43475 0 1592600 -128.43475 -128.43475 0.00011885927 0.00023515813 -0.00093777999 0.0010591997 -128.43475 0 1592700 -128.43475 -128.43475 0.00020513027 0.00073442116 -0.00050688805 0.0003878577 -128.43475 0 1592741 -128.43475 -128.43475 -1.6019742e-05 -1.6260662e-05 -1.5687136e-05 -1.6111427e-05 -128.43475 0 Loop time of 0.65644 on 1 procs for 329 steps with 116 atoms 74.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.434739289 -128.434749887 -128.434749887 Force two-norm initial, final = 0.0460605 1.03555e-07 Force max component initial, final = 0.0447131 4.56618e-08 Final line search alpha, max atom move = 1 4.56618e-08 Iterations, force evaluations = 329 658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53708 | 0.53708 | 0.53708 | 0.0 | 81.82 Neigh | 0.011117 | 0.011117 | 0.011117 | 0.0 | 1.69 Comm | 0.028355 | 0.028355 | 0.028355 | 0.0 | 4.32 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.01 Modify | 0.00039792 | 0.00039792 | 0.00039792 | 0.0 | 0.06 Other | | 0.07941 | | | 12.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48199 ave 48199 max 48199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48199 Ave neighs/atom = 415.509 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1592741 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1592741 -128.44645 -128.44645 -21.80326 8.5648441 -1.1394459 -72.835179 -128.44645 0 1592800 -128.44666 -128.44666 -2.6458099 0.92174825 0.26610317 -9.125281 -128.44666 0 1592900 -128.44667 -128.44667 -0.025636282 -0.013644238 -0.043743228 -0.01952138 -128.44667 0 1593000 -128.44667 -128.44667 0.013977256 -0.009214423 0.048519435 0.0026267549 -128.44667 0 1593100 -128.44667 -128.44667 0.0021169966 0.0052439682 -0.001257704 0.0023647256 -128.44667 0 1593197 -128.44667 -128.44667 -2.4569626e-05 8.1140801e-05 -0.00010480168 -5.0047997e-05 -128.44667 0 Loop time of 0.720051 on 1 procs for 456 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.446445988 -128.44666859 -128.44666859 Force two-norm initial, final = 0.209863 4.85911e-07 Force max component initial, final = 0.20453 2.94272e-07 Final line search alpha, max atom move = 1 2.94272e-07 Iterations, force evaluations = 456 912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55925 | 0.55925 | 0.55925 | 0.0 | 77.67 Neigh | 0.057344 | 0.057344 | 0.057344 | 0.0 | 7.96 Comm | 0.028235 | 0.028235 | 0.028235 | 0.0 | 3.92 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.01 Modify | 0.00056839 | 0.00056839 | 0.00056839 | 0.0 | 0.08 Other | | 0.07455 | | | 10.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48199 ave 48199 max 48199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48199 Ave neighs/atom = 415.509 Neighbor list builds = 54 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1593197 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1593197 -128.46732 -128.46732 -39.323552 14.05187 -3.4415584 -128.58097 -128.46732 0 1593200 -128.46737 -128.46737 10.026046 -35.695981 -8.9202774 74.694397 -128.46737 0 1593300 -128.468 -128.468 1.1654494 -0.75978105 1.286938 2.9691914 -128.468 0 1593400 -128.46802 -128.46802 -0.040724471 -0.14409183 0.14137466 -0.11945624 -128.46802 0 1593500 -128.46802 -128.46802 -0.098711557 0.046865645 -0.11427627 -0.22872405 -128.46802 0 1593600 -128.46802 -128.46802 0.0077171375 0.0040227622 0.015811243 0.003317407 -128.46802 0 1593700 -128.46802 -128.46802 -0.0011991343 0.0018140068 -0.012226922 0.0068155124 -128.46802 0 1593800 -128.46802 -128.46802 -4.1073566e-05 0.0004379845 -0.00025279846 -0.00030840674 -128.46802 0 1593900 -128.46802 -128.46802 -9.7102042e-09 -7.6515153e-08 -6.1278211e-08 1.0866275e-07 -128.46802 0 1594000 -128.46802 -128.46802 1.4875124e-09 -9.588307e-09 1.2855397e-08 1.195447e-09 -128.46802 0 1594097 -128.46802 -128.46802 5.5208843e-10 3.8331359e-10 4.2518118e-10 8.4777052e-10 -128.46802 0 Loop time of 1.55273 on 1 procs for 900 steps with 116 atoms 91.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.467315548 -128.468020455 -128.468020455 Force two-norm initial, final = 0.370211 4.76224e-12 Force max component initial, final = 0.361039 2.38043e-12 Final line search alpha, max atom move = 1 2.38043e-12 Iterations, force evaluations = 900 1800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1876 | 1.1876 | 1.1876 | 0.0 | 76.48 Neigh | 0.12831 | 0.12831 | 0.12831 | 0.0 | 8.26 Comm | 0.072941 | 0.072941 | 0.072941 | 0.0 | 4.70 Output | 0.00020623 | 0.00020623 | 0.00020623 | 0.0 | 0.01 Modify | 0.00098276 | 0.00098276 | 0.00098276 | 0.0 | 0.06 Other | | 0.1627 | | | 10.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48199 ave 48199 max 48199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48199 Ave neighs/atom = 415.509 Neighbor list builds = 120 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1594097 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1594097 -128.49755 -128.49755 -58.088194 15.507831 -6.0641612 -183.70825 -128.49755 0 1594100 -128.49766 -128.49766 16.125382 -46.223965 -13.536663 108.13678 -128.49766 0 1594200 -128.49899 -128.49899 -12.075294 -13.70615 -12.307265 -10.212466 -128.49899 0 1594300 -128.49902 -128.49902 -0.072771288 -0.096868648 1.5971656e-05 -0.12146119 -128.49902 0 1594400 -128.49902 -128.49902 0.15345309 0.26960576 -0.11725142 0.30800492 -128.49902 0 1594500 -128.49902 -128.49902 0.0013435535 -0.01238417 0.005460585 0.010954246 -128.49902 0 1594600 -128.49902 -128.49902 1.6669733e-05 7.8654837e-05 2.6110942e-05 -5.475658e-05 -128.49902 0 1594700 -128.49902 -128.49902 5.1524131e-05 7.2315151e-06 0.00022487524 -7.7534364e-05 -128.49902 0 1594800 -128.49902 -128.49902 3.5110285e-08 1.6638124e-08 3.3441022e-08 5.5251709e-08 -128.49902 0 1594900 -128.49902 -128.49902 8.3733655e-11 1.2930571e-09 -1.7663142e-09 7.2445806e-10 -128.49902 0 1594908 -128.49902 -128.49902 2.1183362e-09 3.1897704e-09 4.5396569e-10 2.7112725e-09 -128.49902 0 Loop time of 1.38011 on 1 procs for 811 steps with 116 atoms 91.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.497553279 -128.499016891 -128.499016891 Force two-norm initial, final = 0.527757 1.24989e-11 Force max component initial, final = 0.515748 8.9528e-12 Final line search alpha, max atom move = 1 8.9528e-12 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0693 | 1.0693 | 1.0693 | 0.0 | 77.48 Neigh | 0.10096 | 0.10096 | 0.10096 | 0.0 | 7.32 Comm | 0.062376 | 0.062376 | 0.062376 | 0.0 | 4.52 Output | 0.00021791 | 0.00021791 | 0.00021791 | 0.0 | 0.02 Modify | 0.00091457 | 0.00091457 | 0.00091457 | 0.0 | 0.07 Other | | 0.1463 | | | 10.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48263 ave 48263 max 48263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48263 Ave neighs/atom = 416.06 Neighbor list builds = 96 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1594908 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1594908 -128.53752 -128.53752 -75.213379 19.637717 -8.4480125 -236.82984 -128.53752 0 1595000 -128.53998 -128.53998 -4.366365 6.5690731 -4.5074823 -15.160686 -128.53998 0 1595100 -128.54 -128.54 0.091023168 -0.081790911 -0.017449363 0.37230978 -128.54 0 1595200 -128.54 -128.54 0.25844565 0.16184051 -0.02340974 0.63690618 -128.54 0 1595300 -128.54 -128.54 0.0030828226 0.0059769456 -0.017076906 0.020348428 -128.54 0 1595400 -128.54 -128.54 0.0099842259 0.031195641 0.0078915051 -0.0091344683 -128.54 0 1595500 -128.54 -128.54 0.00070684854 0.0012149727 0.00088118142 2.4391501e-05 -128.54 0 1595528 -128.54 -128.54 5.4716879e-06 -6.0597049e-05 3.5176531e-05 4.1835582e-05 -128.54 0 Loop time of 1.71261 on 1 procs for 620 steps with 116 atoms 54.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.537519206 -128.540004052 -128.540004052 Force two-norm initial, final = 0.680333 6.85267e-07 Force max component initial, final = 0.664729 1.70026e-07 Final line search alpha, max atom move = 1 1.70026e-07 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2951 | 1.2951 | 1.2951 | 0.0 | 75.62 Neigh | 0.22021 | 0.22021 | 0.22021 | 0.0 | 12.86 Comm | 0.065111 | 0.065111 | 0.065111 | 0.0 | 3.80 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.01 Modify | 0.00066328 | 0.00066328 | 0.00066328 | 0.0 | 0.04 Other | | 0.1314 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48319 ave 48319 max 48319 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48319 Ave neighs/atom = 416.543 Neighbor list builds = 104 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1595528 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1595528 -128.58752 -128.58752 -91.683614 22.009455 -9.0802093 -287.98009 -128.58752 0 1595600 -128.59111 -128.59111 -2.384817 -3.6636796 -5.510034 2.0192626 -128.59111 0 1595700 -128.59127 -128.59127 -1.482361 -3.637067 -0.21574175 -0.59427424 -128.59127 0 1595800 -128.59127 -128.59127 0.024510847 0.2993686 -0.23772542 0.011889363 -128.59127 0 1595900 -128.59127 -128.59127 0.065988155 0.049745089 -0.10232153 0.2505409 -128.59127 0 1596000 -128.59127 -128.59127 0.0020843443 -0.0066255946 0.021664464 -0.0087858364 -128.59127 0 1596100 -128.59127 -128.59127 -0.00020911495 0.00046362354 -0.0014604522 0.00036948379 -128.59127 0 1596200 -128.59127 -128.59127 1.2062668e-05 1.0820142e-05 -2.8589637e-06 2.8226824e-05 -128.59127 0 1596300 -128.59127 -128.59127 -1.1806514e-10 -6.5795461e-09 6.4014735e-09 -1.7612286e-10 -128.59127 0 1596348 -128.59127 -128.59127 -5.769304e-09 7.3012161e-08 -7.0964446e-08 -1.9355627e-08 -128.59127 0 Loop time of 2.0223 on 1 procs for 820 steps with 116 atoms 60.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.587515404 -128.591272146 -128.591272146 Force two-norm initial, final = 0.826739 2.91052e-10 Force max component initial, final = 0.808053 2.04784e-10 Final line search alpha, max atom move = 1 2.04784e-10 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.624 | 1.624 | 1.624 | 0.0 | 80.30 Neigh | 0.11734 | 0.11734 | 0.11734 | 0.0 | 5.80 Comm | 0.088825 | 0.088825 | 0.088825 | 0.0 | 4.39 Output | 0.0001924 | 0.0001924 | 0.0001924 | 0.0 | 0.01 Modify | 0.00088763 | 0.00088763 | 0.00088763 | 0.0 | 0.04 Other | | 0.1911 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48343 ave 48343 max 48343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48343 Ave neighs/atom = 416.75 Neighbor list builds = 132 Dangerous builds = 92 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1596348 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1596348 -128.64778 -128.64778 -107.61303 22.603505 -10.391177 -335.05142 -128.64778 0 1596400 -128.65276 -128.65276 -3.6378888 5.2502278 -9.5787794 -6.5851149 -128.65276 0 1596500 -128.65301 -128.65301 4.7867881 9.9454097 4.8573439 -0.44238939 -128.65301 0 1596600 -128.65302 -128.65302 0.092844606 0.063174625 0.11076971 0.10458948 -128.65302 0 1596700 -128.65302 -128.65302 0.15997818 -0.24976435 0.47491359 0.25478528 -128.65302 0 1596800 -128.65302 -128.65302 -0.13547069 -0.080317818 -0.05395049 -0.27214377 -128.65302 0 1596900 -128.65302 -128.65302 0.040326016 0.024812314 0.023857161 0.072308573 -128.65302 0 1597000 -128.65302 -128.65302 -0.021945709 -0.018199176 -0.022286358 -0.025351592 -128.65302 0 1597100 -128.65302 -128.65302 -0.0043556906 -0.0077245494 -0.0016875414 -0.0036549811 -128.65302 0 1597200 -128.65302 -128.65302 -5.6007906e-05 -2.348319e-05 3.2747018e-05 -0.00017728755 -128.65302 0 1597300 -128.65302 -128.65302 1.0274059e-07 6.3339774e-07 -3.1826862e-07 -6.9073418e-09 -128.65302 0 1597327 -128.65302 -128.65302 2.0744791e-07 -3.9981057e-08 -4.5006383e-07 1.1123886e-06 -128.65302 0 Loop time of 2.39144 on 1 procs for 979 steps with 116 atoms 61.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.647778526 -128.653017759 -128.653017759 Force two-norm initial, final = 0.961371 3.41439e-09 Force max component initial, final = 0.939788 3.12017e-09 Final line search alpha, max atom move = 1 3.12017e-09 Iterations, force evaluations = 979 1958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8189 | 1.8189 | 1.8189 | 0.0 | 76.06 Neigh | 0.23215 | 0.23215 | 0.23215 | 0.0 | 9.71 Comm | 0.11181 | 0.11181 | 0.11181 | 0.0 | 4.68 Output | 0.00022411 | 0.00022411 | 0.00022411 | 0.0 | 0.01 Modify | 0.0010507 | 0.0010507 | 0.0010507 | 0.0 | 0.04 Other | | 0.2273 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48359 ave 48359 max 48359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48359 Ave neighs/atom = 416.888 Neighbor list builds = 118 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1597327 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1597327 -128.71822 -128.71822 -122.37222 21.64337 -11.082938 -377.67708 -128.71822 0 1597400 -128.72483 -128.72483 3.4292561 -1.1715638 10.541861 0.91747116 -128.72483 0 1597500 -128.72503 -128.72503 0.34581626 2.3221787 0.862121 -2.1468509 -128.72503 0 1597600 -128.72503 -128.72503 -0.63154046 -0.82333328 -0.40264682 -0.66864128 -128.72503 0 1597700 -128.72503 -128.72503 -0.22928738 -1.0647239 0.10909209 0.26776967 -128.72503 0 1597800 -128.72503 -128.72503 -0.00313621 -0.028758499 0.088514671 -0.069164802 -128.72503 0 1597900 -128.72503 -128.72503 0.14352065 0.11686084 0.11805623 0.19564488 -128.72503 0 1598000 -128.72503 -128.72503 -0.0042337749 0.0075303347 -0.043564312 0.023332652 -128.72503 0 1598100 -128.72503 -128.72503 0.0042443842 -0.010777089 0.022570924 0.00093931748 -128.72503 0 1598200 -128.72503 -128.72503 0.00023394277 0.00052727469 0.00065232959 -0.00047777596 -128.72503 0 1598300 -128.72503 -128.72503 2.3673644e-05 9.84188e-05 3.5008846e-06 -3.0898751e-05 -128.72503 0 1598400 -128.72503 -128.72503 -2.0036704e-06 -2.3720281e-06 -1.7280326e-06 -1.9109504e-06 -128.72503 0 1598488 -128.72503 -128.72503 -6.1295595e-10 -8.7896602e-10 1.3746887e-10 -1.0973707e-09 -128.72503 0 Loop time of 2.30592 on 1 procs for 1161 steps with 116 atoms 75.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.718218055 -128.725031276 -128.725031276 Force two-norm initial, final = 1.08299 4.77194e-12 Force max component initial, final = 1.05889 3.07677e-12 Final line search alpha, max atom move = 1 3.07677e-12 Iterations, force evaluations = 1161 2322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7971 | 1.7971 | 1.7971 | 0.0 | 77.93 Neigh | 0.16509 | 0.16509 | 0.16509 | 0.0 | 7.16 Comm | 0.066999 | 0.066999 | 0.066999 | 0.0 | 2.91 Output | 0.016401 | 0.016401 | 0.016401 | 0.0 | 0.71 Modify | 0.0012174 | 0.0012174 | 0.0012174 | 0.0 | 0.05 Other | | 0.2591 | | | 11.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48358 ave 48358 max 48358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48358 Ave neighs/atom = 416.879 Neighbor list builds = 121 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1598488 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1598488 -128.79781 -128.79781 -135.72484 16.476937 -10.492746 -413.15872 -128.79781 0 1598500 -128.80445 -128.80445 9.7629552 23.632258 21.67049 -16.013882 -128.80445 0 1598600 -128.80601 -128.80601 -0.069720364 -1.593733 1.2493467 0.13522525 -128.80601 0 1598700 -128.80607 -128.80607 -0.98615865 -0.63667499 -1.0310337 -1.2907673 -128.80607 0 1598800 -128.80607 -128.80607 -0.020129218 -0.19018546 0.13235479 -0.002556977 -128.80607 0 1598900 -128.80607 -128.80607 0.010928974 0.015885966 -0.085476141 0.1023771 -128.80607 0 1599000 -128.80607 -128.80607 0.035261519 0.061451359 0.011445292 0.032887907 -128.80607 0 1599100 -128.80607 -128.80607 0.00016634901 -4.2178968e-05 0.00020296511 0.0003382609 -128.80607 0 1599200 -128.80607 -128.80607 -0.00017998144 -0.00018823983 -0.00015534704 -0.00019635747 -128.80607 0 1599298 -128.80607 -128.80607 -3.202676e-10 1.2416707e-09 -2.0373139e-10 -1.9987421e-09 -128.80607 0 Loop time of 1.89531 on 1 procs for 810 steps with 116 atoms 64.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.797811248 -128.806073491 -128.806073491 Force two-norm initial, final = 1.18348 3.21571e-11 Force max component initial, final = 1.15781 8.38384e-12 Final line search alpha, max atom move = 1 8.38384e-12 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3143 | 1.3143 | 1.3143 | 0.0 | 69.35 Neigh | 0.33528 | 0.33528 | 0.33528 | 0.0 | 17.69 Comm | 0.088264 | 0.088264 | 0.088264 | 0.0 | 4.66 Output | 0.0001967 | 0.0001967 | 0.0001967 | 0.0 | 0.01 Modify | 0.00083423 | 0.00083423 | 0.00083423 | 0.0 | 0.04 Other | | 0.1564 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48411 ave 48411 max 48411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48411 Ave neighs/atom = 417.336 Neighbor list builds = 164 Dangerous builds = 111 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1599298 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1599298 -128.88391 -128.88391 -143.41231 8.7965948 -8.253537 -430.77998 -128.88391 0 1599300 -128.88434 -128.88434 -45.73648 -62.93792 -63.601479 -10.670041 -128.88434 0 1599400 -128.89306 -128.89306 4.793061 14.56668 -8.1363985 7.9489014 -128.89306 0 1599500 -128.89308 -128.89308 -0.1024744 -0.32818549 -0.067754458 0.088516751 -128.89308 0 1599600 -128.89309 -128.89309 -0.067507038 0.071110738 0.061233946 -0.3348658 -128.89309 0 1599700 -128.89309 -128.89309 -0.36956569 -0.79351326 -0.23254212 -0.082641673 -128.89309 0 1599800 -128.89309 -128.89309 -0.01381386 -0.030792924 0.037817571 -0.048466228 -128.89309 0 1599900 -128.89309 -128.89309 -0.011567293 -0.010087053 -0.024138598 -0.00047622667 -128.89309 0 1600000 -128.89309 -128.89309 -0.0011314379 -0.0012315607 -0.00088595963 -0.0012767935 -128.89309 0 1600100 -128.89309 -128.89309 -1.3297978e-08 -1.1707128e-07 2.4096792e-07 -1.6379057e-07 -128.89309 0 1600191 -128.89309 -128.89309 -1.5416625e-09 2.7242017e-09 -5.2729497e-09 -2.0762396e-09 -128.89309 0 Loop time of 1.59253 on 1 procs for 893 steps with 116 atoms 83.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.883913663 -128.893087144 -128.893087144 Force two-norm initial, final = 1.23318 5.81154e-11 Force max component initial, final = 1.20657 1.47621e-11 Final line search alpha, max atom move = 1 1.47621e-11 Iterations, force evaluations = 893 1786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2217 | 1.2217 | 1.2217 | 0.0 | 76.71 Neigh | 0.13843 | 0.13843 | 0.13843 | 0.0 | 8.69 Comm | 0.064785 | 0.064785 | 0.064785 | 0.0 | 4.07 Output | 0.00021696 | 0.00021696 | 0.00021696 | 0.0 | 0.01 Modify | 0.00092268 | 0.00092268 | 0.00092268 | 0.0 | 0.06 Other | | 0.1665 | | | 10.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48427 ave 48427 max 48427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48427 Ave neighs/atom = 417.474 Neighbor list builds = 123 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1600191 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1600191 -128.97154 -128.97154 -142.8469 -2.1894131 -2.5652935 -423.78599 -128.97154 0 1600200 -128.97806 -128.97806 220.92558 172.30366 209.98357 280.48952 -128.97806 0 1600300 -128.98047 -128.98047 -4.7195458 -8.2209522 0.85512965 -6.7928149 -128.98047 0 1600400 -128.98053 -128.98053 -0.29826094 0.44955355 -1.4118848 0.067548464 -128.98053 0 1600500 -128.98054 -128.98054 0.047680045 0.49086078 0.072046064 -0.41986671 -128.98054 0 1600600 -128.98054 -128.98054 0.12566603 0.20660716 0.067020127 0.10337081 -128.98054 0 1600700 -128.98054 -128.98054 -0.0030683904 -0.0093830056 -0.0039710323 0.0041488667 -128.98054 0 1600800 -128.98054 -128.98054 -0.00042311223 0.0068873984 -0.011006703 0.0028499678 -128.98054 0 1600900 -128.98054 -128.98054 7.0687742e-05 0.00017365284 0.0023459545 -0.0023075442 -128.98054 0 1600909 -128.98054 -128.98054 0.00013588134 -0.00019537191 -0.0014999193 0.0021029353 -128.98054 0 Loop time of 1.25603 on 1 procs for 718 steps with 116 atoms 86.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.971544949 -128.980535772 -128.980535772 Force two-norm initial, final = 1.21274 1.89401e-05 Force max component initial, final = 1.18636 5.88744e-06 Final line search alpha, max atom move = 1 5.88744e-06 Iterations, force evaluations = 718 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93507 | 0.93507 | 0.93507 | 0.0 | 74.45 Neigh | 0.15223 | 0.15223 | 0.15223 | 0.0 | 12.12 Comm | 0.054012 | 0.054012 | 0.054012 | 0.0 | 4.30 Output | 0.00020862 | 0.00020862 | 0.00020862 | 0.0 | 0.02 Modify | 0.00070238 | 0.00070238 | 0.00070238 | 0.0 | 0.06 Other | | 0.1138 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48475 ave 48475 max 48475 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48475 Ave neighs/atom = 417.888 Neighbor list builds = 138 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1600909 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1600909 -129.05237 -129.05237 -130.15915 -18.340228 6.3766142 -378.51385 -129.05237 0 1601000 -129.05947 -129.05947 -0.41178153 -7.7079635 2.5622491 3.9103698 -129.05947 0 1601100 -129.05957 -129.05957 -0.78563677 -0.230931 -0.87675638 -1.2492229 -129.05957 0 1601200 -129.05957 -129.05957 0.13757158 0.067213734 0.36211598 -0.016614984 -129.05957 0 1601300 -129.05957 -129.05957 0.046349473 -0.098113502 0.11015297 0.12700895 -129.05957 0 1601400 -129.05957 -129.05957 0.00022148296 -0.0046053747 0.0089823805 -0.0037125568 -129.05957 0 1601500 -129.05957 -129.05957 0.01981058 0.016272626 0.025712437 0.017446678 -129.05957 0 1601600 -129.05957 -129.05957 0.00052536428 0.0019954769 -0.0076558656 0.0072364815 -129.05957 0 1601700 -129.05957 -129.05957 7.0648116e-05 5.2439994e-05 4.7318004e-05 0.00011218635 -129.05957 0 1601800 -129.05957 -129.05957 2.6952981e-08 3.9646034e-08 2.7043743e-08 1.4169166e-08 -129.05957 0 1601877 -129.05957 -129.05957 -1.7038591e-10 1.2987835e-10 -2.6713881e-10 -3.7389728e-10 -129.05957 0 Loop time of 2.03918 on 1 procs for 968 steps with 116 atoms 76.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.052369339 -129.059574883 -129.059574883 Force two-norm initial, final = 1.08458 1.98297e-12 Force max component initial, final = 1.05908 1.04625e-12 Final line search alpha, max atom move = 1 1.04625e-12 Iterations, force evaluations = 968 1936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5881 | 1.5881 | 1.5881 | 0.0 | 77.88 Neigh | 0.1618 | 0.1618 | 0.1618 | 0.0 | 7.93 Comm | 0.08522 | 0.08522 | 0.08522 | 0.0 | 4.18 Output | 0.00021362 | 0.00021362 | 0.00021362 | 0.0 | 0.01 Modify | 0.0010769 | 0.0010769 | 0.0010769 | 0.0 | 0.05 Other | | 0.2027 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48516 ave 48516 max 48516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48516 Ave neighs/atom = 418.241 Neighbor list builds = 142 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1601877 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1601877 -129.11467 -129.11467 -97.128129 -33.581035 22.1373 -279.94065 -129.11467 0 1601900 -129.11814 -129.11814 -97.836674 -140.00029 -59.579527 -93.930208 -129.11814 0 1602000 -129.11862 -129.11862 1.9670856 9.5480268 -1.7362218 -1.9105483 -129.11862 0 1602100 -129.11863 -129.11863 0.23451671 0.39102239 -0.24462396 0.5571517 -129.11863 0 1602200 -129.11863 -129.11863 -0.03808747 -0.10106325 -0.092667793 0.079468635 -129.11863 0 1602300 -129.11863 -129.11863 0.15385672 0.12766936 0.13147094 0.20242985 -129.11863 0 1602400 -129.11863 -129.11863 -0.072244331 -0.095184882 -0.022576924 -0.098971187 -129.11863 0 1602500 -129.11863 -129.11863 0.0012016403 0.037907024 -0.082201096 0.047898992 -129.11863 0 1602600 -129.11863 -129.11863 -0.0025695409 -0.002003804 -0.0018968911 -0.0038079277 -129.11863 0 1602630 -129.11863 -129.11863 -0.0051161051 0.0036837584 0.006215918 -0.025247992 -129.11863 0 Loop time of 1.43139 on 1 procs for 753 steps with 116 atoms 86.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.114669809 -129.118626498 -129.118626498 Force two-norm initial, final = 0.809442 7.36199e-05 Force max component initial, final = 0.782929 7.0618e-05 Final line search alpha, max atom move = 1 7.0618e-05 Iterations, force evaluations = 753 1506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0478 | 1.0478 | 1.0478 | 0.0 | 73.20 Neigh | 0.20795 | 0.20795 | 0.20795 | 0.0 | 14.53 Comm | 0.048967 | 0.048967 | 0.048967 | 0.0 | 3.42 Output | 0.0002346 | 0.0002346 | 0.0002346 | 0.0 | 0.02 Modify | 0.00084758 | 0.00084758 | 0.00084758 | 0.0 | 0.06 Other | | 0.1256 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48508 ave 48508 max 48508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48508 Ave neighs/atom = 418.172 Neighbor list builds = 120 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1602630 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1602630 -129.14642 -129.14642 -48.979072 -49.423088 39.127333 -136.64146 -129.14642 0 1602700 -129.14731 -129.14731 0.18370453 2.1587328 1.215076 -2.8226953 -129.14731 0 1602800 -129.14734 -129.14734 -0.21379887 -3.1517337 -0.62072349 3.1310606 -129.14734 0 1602900 -129.14735 -129.14735 -0.13799909 -0.11124147 -0.12896854 -0.17378727 -129.14735 0 1603000 -129.14735 -129.14735 0.026575878 0.0057690801 0.04610349 0.027855065 -129.14735 0 1603022 -129.14735 -129.14735 0.004211705 -9.0244449e-05 0.010900666 0.0018246935 -129.14735 0 Loop time of 0.876512 on 1 procs for 392 steps with 116 atoms 80.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.146418576 -129.147345413 -129.147345413 Force two-norm initial, final = 0.429273 4.98256e-05 Force max component initial, final = 0.382035 3.04701e-05 Final line search alpha, max atom move = 1 3.04701e-05 Iterations, force evaluations = 392 784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5913 | 0.5913 | 0.5913 | 0.0 | 67.46 Neigh | 0.17868 | 0.17868 | 0.17868 | 0.0 | 20.38 Comm | 0.029236 | 0.029236 | 0.029236 | 0.0 | 3.34 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.01 Modify | 0.0004549 | 0.0004549 | 0.0004549 | 0.0 | 0.05 Other | | 0.07675 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48508 ave 48508 max 48508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48508 Ave neighs/atom = 418.172 Neighbor list builds = 126 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1603022 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1603022 -129.14208 -129.14208 6.069261 -65.374346 56.287332 27.294798 -129.14208 0 1603100 -129.14214 -129.14214 -0.051542099 0.69961628 -0.89025124 0.036008663 -129.14214 0 1603200 -129.14214 -129.14214 0.0054196236 0.030265772 -0.027659938 0.013653037 -129.14214 0 1603300 -129.14214 -129.14214 0.0065483107 -0.010964472 0.017535599 0.013073806 -129.14214 0 1603400 -129.14214 -129.14214 -0.0026844705 0.0055114911 0.00034449793 -0.013909401 -129.14214 0 1603500 -129.14214 -129.14214 3.3765326e-06 7.7043437e-06 3.0492641e-06 -6.2401001e-07 -129.14214 0 1603600 -129.14214 -129.14214 1.1465848e-06 1.3813469e-06 7.9862203e-07 1.2597856e-06 -129.14214 0 1603650 -129.14214 -129.14214 1.8400863e-09 -2.6600212e-08 1.4053174e-08 1.8067297e-08 -129.14214 0 Loop time of 1.03713 on 1 procs for 628 steps with 116 atoms 91.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.142083053 -129.142143567 -129.142143567 Force two-norm initial, final = 0.253571 3.85838e-10 Force max component initial, final = 0.182753 8.89832e-11 Final line search alpha, max atom move = 1 8.89832e-11 Iterations, force evaluations = 628 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8572 | 0.8572 | 0.8572 | 0.0 | 82.65 Neigh | 0.029094 | 0.029094 | 0.029094 | 0.0 | 2.81 Comm | 0.035764 | 0.035764 | 0.035764 | 0.0 | 3.45 Output | 0.00011969 | 0.00011969 | 0.00011969 | 0.0 | 0.01 Modify | 0.00067997 | 0.00067997 | 0.00067997 | 0.0 | 0.07 Other | | 0.1143 | | | 11.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48492 ave 48492 max 48492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48492 Ave neighs/atom = 418.034 Neighbor list builds = 26 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1603650 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1603650 -129.10684 -129.10684 59.257028 -70.183055 69.761032 178.19311 -129.10684 0 1603700 -129.10823 -129.10823 -0.59241733 1.8562251 -3.8832585 0.24978136 -129.10823 0 1603800 -129.10829 -129.10829 0.97420945 2.6985659 -0.28121589 0.50527835 -129.10829 0 1603900 -129.1083 -129.1083 -0.041466416 0.026400653 0.040866511 -0.19166641 -129.1083 0 1604000 -129.1083 -129.1083 0.00095079922 -0.0044477318 0.039262701 -0.031962571 -129.1083 0 1604100 -129.1083 -129.1083 0.08894635 -0.021072194 0.15870324 0.129208 -129.1083 0 1604200 -129.1083 -129.1083 0.0079216276 0.00045259567 0.00037359317 0.022938694 -129.1083 0 1604300 -129.1083 -129.1083 0.020477668 0.089533301 -0.016987761 -0.011112536 -129.1083 0 1604400 -129.1083 -129.1083 0.00030835524 0.0021025668 -0.066783082 0.065605581 -129.1083 0 1604500 -129.1083 -129.1083 -0.001135209 -0.0007503284 -0.00032089177 -0.002334407 -129.1083 0 1604600 -129.1083 -129.1083 -0.00012374402 -0.00011231607 -0.0002649088 5.9927964e-06 -129.1083 0 1604631 -129.1083 -129.1083 3.8183423e-07 -1.5886455e-06 1.6913292e-06 1.042819e-06 -129.1083 0 Loop time of 2.07515 on 1 procs for 981 steps with 116 atoms 75.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.106837742 -129.108299012 -129.108299012 Force two-norm initial, final = 0.580555 2.79672e-08 Force max component initial, final = 0.498145 5.26858e-09 Final line search alpha, max atom move = 1 5.26858e-09 Iterations, force evaluations = 981 1962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6246 | 1.6246 | 1.6246 | 0.0 | 78.29 Neigh | 0.13688 | 0.13688 | 0.13688 | 0.0 | 6.60 Comm | 0.093244 | 0.093244 | 0.093244 | 0.0 | 4.49 Output | 0.00024605 | 0.00024605 | 0.00024605 | 0.0 | 0.01 Modify | 0.0010905 | 0.0010905 | 0.0010905 | 0.0 | 0.05 Other | | 0.2191 | | | 10.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48476 ave 48476 max 48476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48476 Ave neighs/atom = 417.897 Neighbor list builds = 122 Dangerous builds = 81 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1604631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1604631 -129.05316 -129.05316 97.115212 -68.280554 74.991281 284.63491 -129.05316 0 1604700 -129.05652 -129.05652 2.3422209 7.1917433 -17.332453 17.167372 -129.05652 0 1604800 -129.05659 -129.05659 -0.6074173 -1.3868056 -0.4279536 -0.0074926967 -129.05659 0 1604900 -129.05659 -129.05659 0.13237158 0.25199581 -0.077275617 0.22239456 -129.05659 0 1605000 -129.05659 -129.05659 0.016330582 -0.079523772 0.0097619536 0.11875356 -129.05659 0 1605100 -129.05659 -129.05659 0.024743382 0.057697016 0.025181201 -0.0086480699 -129.05659 0 1605200 -129.05659 -129.05659 0.020741525 0.028147765 0.036357187 -0.0022803772 -129.05659 0 1605300 -129.05659 -129.05659 0.0031051348 0.018184858 -0.028634472 0.019765019 -129.05659 0 1605400 -129.05659 -129.05659 0.0010979448 0.00088360226 0.00048450754 0.0019257245 -129.05659 0 1605500 -129.05659 -129.05659 -1.765441e-05 -1.369216e-05 2.8926509e-06 -4.216372e-05 -129.05659 0 1605550 -129.05659 -129.05659 -1.8730403e-06 6.1888394e-06 6.8078698e-07 -1.2488747e-05 -129.05659 0 Loop time of 2.2125 on 1 procs for 919 steps with 116 atoms 64.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.053163401 -129.056588842 -129.056588842 Force two-norm initial, final = 0.862493 3.9518e-08 Force max component initial, final = 0.795842 3.49163e-08 Final line search alpha, max atom move = 1 3.49163e-08 Iterations, force evaluations = 919 1838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6655 | 1.6655 | 1.6655 | 0.0 | 75.28 Neigh | 0.26533 | 0.26533 | 0.26533 | 0.0 | 11.99 Comm | 0.083791 | 0.083791 | 0.083791 | 0.0 | 3.79 Output | 0.00022602 | 0.00022602 | 0.00022602 | 0.0 | 0.01 Modify | 0.0010192 | 0.0010192 | 0.0010192 | 0.0 | 0.05 Other | | 0.1966 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48456 ave 48456 max 48456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48456 Ave neighs/atom = 417.724 Neighbor list builds = 128 Dangerous builds = 90 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1605550 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1605550 -129.1028 -129.1028 -83.253089 -16.050263 2.1000995 -235.8091 -129.1028 0 1605600 -129.10537 -129.10537 -2.9753793 -3.4630226 0.19802535 -5.6611406 -129.10537 0 1605700 -129.10553 -129.10553 0.077376985 -0.12133004 0.044143112 0.30931788 -129.10553 0 1605800 -129.10553 -129.10553 -0.22655924 -0.27369019 -0.81911393 0.41312641 -129.10553 0 1605900 -129.10553 -129.10553 0.0044872356 0.0075175443 -0.06674849 0.072692653 -129.10553 0 1606000 -129.10553 -129.10553 0.027356155 0.051254179 0.010399299 0.020414988 -129.10553 0 1606100 -129.10553 -129.10553 0.001213045 0.020633978 -0.052992608 0.035997764 -129.10553 0 1606200 -129.10553 -129.10553 -0.001362332 0.0055883771 -0.0025411884 -0.0071341848 -129.10553 0 1606300 -129.10553 -129.10553 0.0029416944 0.033629192 -0.023919854 -0.00088425531 -129.10553 0 1606317 -129.10553 -129.10553 -0.0021507532 0.0098010784 -0.014728383 -0.0015249552 -129.10553 0 Loop time of 1.68872 on 1 procs for 767 steps with 116 atoms 80.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.102798587 -129.105528488 -129.105528488 Force two-norm initial, final = 0.676573 5.2221e-05 Force max component initial, final = 0.659508 4.11789e-05 Final line search alpha, max atom move = 1 4.11789e-05 Iterations, force evaluations = 767 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2291 | 1.2291 | 1.2291 | 0.0 | 72.78 Neigh | 0.18447 | 0.18447 | 0.18447 | 0.0 | 10.92 Comm | 0.052956 | 0.052956 | 0.052956 | 0.0 | 3.14 Output | 0.00021791 | 0.00021791 | 0.00021791 | 0.0 | 0.01 Modify | 0.00099254 | 0.00099254 | 0.00099254 | 0.0 | 0.06 Other | | 0.221 | | | 13.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48456 ave 48456 max 48456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48456 Ave neighs/atom = 417.724 Neighbor list builds = 100 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1606317 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1606317 -129.04702 -129.04702 103.79869 -70.808811 82.618337 299.58655 -129.04702 0 1606400 -129.05074 -129.05074 6.5460547 7.6172924 2.5679085 9.4529631 -129.05074 0 1606500 -129.05082 -129.05082 0.093926715 0.36784824 0.48014549 -0.56621359 -129.05082 0 1606600 -129.05082 -129.05082 0.20270782 0.027392907 0.77414241 -0.19341187 -129.05082 0 1606700 -129.05082 -129.05082 0.010610185 -0.047946335 -0.11651487 0.19629176 -129.05082 0 1606800 -129.05082 -129.05082 5.2166467e-05 4.0907262e-05 0.00042218023 -0.00030658809 -129.05082 0 1606900 -129.05082 -129.05082 -1.9083397e-05 -0.00016558978 0.00010631491 2.024679e-06 -129.05082 0 1607000 -129.05082 -129.05082 -2.0850093e-06 -2.4289121e-06 -2.9218659e-06 -9.0424975e-07 -129.05082 0 1607095 -129.05082 -129.05082 6.0041975e-09 1.5898784e-08 1.4734939e-08 -1.262113e-08 -129.05082 0 Loop time of 1.50961 on 1 procs for 778 steps with 116 atoms 92.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.047024879 -129.050819078 -129.050819078 Force two-norm initial, final = 0.909881 1.32239e-10 Force max component initial, final = 0.837653 4.44743e-11 Final line search alpha, max atom move = 1 4.44743e-11 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1674 | 1.1674 | 1.1674 | 0.0 | 77.33 Neigh | 0.13668 | 0.13668 | 0.13668 | 0.0 | 9.05 Comm | 0.055181 | 0.055181 | 0.055181 | 0.0 | 3.66 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.01 Modify | 0.00099373 | 0.00099373 | 0.00099373 | 0.0 | 0.07 Other | | 0.1491 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48472 ave 48472 max 48472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48472 Ave neighs/atom = 417.862 Neighbor list builds = 120 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1607095 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1607095 -128.9906 -128.9906 106.95282 -62.441103 74.879918 308.41964 -128.9906 0 1607100 -128.99273 -128.99273 -394.59819 -531.37942 -375.39812 -277.01704 -128.99273 0 1607200 -128.9946 -128.9946 -0.97262491 0.59711862 -0.23205199 -3.2829414 -128.9946 0 1607300 -128.99461 -128.99461 0.28748128 2.1588779 -0.010025156 -1.2864089 -128.99461 0 1607400 -128.99461 -128.99461 0.64917889 0.8674995 0.1528901 0.92714707 -128.99461 0 1607500 -128.99461 -128.99461 0.2492919 0.064774154 0.53720098 0.14590057 -128.99461 0 1607600 -128.99461 -128.99461 0.0055017486 0.016466973 0.011128583 -0.01109031 -128.99461 0 1607700 -128.99461 -128.99461 0.0027886464 -0.013483499 -0.013545867 0.035395306 -128.99461 0 1607800 -128.99461 -128.99461 -0.0046154106 -0.0056816016 -0.0042113666 -0.0039532635 -128.99461 0 1607900 -128.99461 -128.99461 0.0010016506 -0.00039075298 -0.0034203455 0.0068160503 -128.99461 0 1608000 -128.99461 -128.99461 0.00053483343 0.00037681346 0.00029641461 0.00093127223 -128.99461 0 1608100 -128.99461 -128.99461 0.00041289841 0.00036357871 0.00046825895 0.00040685757 -128.99461 0 1608200 -128.99461 -128.99461 -6.9845421e-06 -6.0362634e-06 -6.0943217e-06 -8.8230413e-06 -128.99461 0 1608289 -128.99461 -128.99461 -2.1712663e-08 -4.1523965e-08 3.1696359e-10 -2.3930988e-08 -128.99461 0 Loop time of 2.52566 on 1 procs for 1194 steps with 116 atoms 72.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.990599119 -128.994606795 -128.994606795 Force two-norm initial, final = 0.924286 1.40814e-10 Force max component initial, final = 0.862608 1.16189e-10 Final line search alpha, max atom move = 1 1.16189e-10 Iterations, force evaluations = 1194 2388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1172 | 2.1172 | 2.1172 | 0.0 | 83.83 Neigh | 0.078034 | 0.078034 | 0.078034 | 0.0 | 3.09 Comm | 0.068863 | 0.068863 | 0.068863 | 0.0 | 2.73 Output | 0.00030208 | 0.00030208 | 0.00030208 | 0.0 | 0.01 Modify | 0.0013182 | 0.0013182 | 0.0013182 | 0.0 | 0.05 Other | | 0.26 | | | 10.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48384 ave 48384 max 48384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48384 Ave neighs/atom = 417.103 Neighbor list builds = 74 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1608289 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1608289 -128.93942 -128.93942 97.268472 -54.083925 62.536815 283.35253 -128.93942 0 1608300 -128.9421 -128.9421 -15.707 -97.75913 -73.737203 124.37533 -128.9421 0 1608400 -128.94279 -128.94279 0.87345775 5.3571734 -1.3688454 -1.3679548 -128.94279 0 1608500 -128.94282 -128.94282 -2.5026469 -2.7639071 -3.3022131 -1.4418207 -128.94282 0 1608600 -128.94282 -128.94282 -0.052662503 0.023341451 -0.050265864 -0.1310631 -128.94282 0 1608700 -128.94282 -128.94282 0.0021494652 0.0051575736 0.0015723004 -0.00028147856 -128.94282 0 1608800 -128.94282 -128.94282 0.0018624032 0.0004388558 0.0029521527 0.0021962012 -128.94282 0 1608900 -128.94282 -128.94282 0.00055841559 0.00079577489 0.00054472058 0.00033475131 -128.94282 0 1609000 -128.94282 -128.94282 1.2191077e-05 1.0113614e-05 1.1743556e-05 1.471606e-05 -128.94282 0 1609100 -128.94282 -128.94282 -4.6192194e-08 -3.8272962e-08 -2.1085984e-08 -7.9217635e-08 -128.94282 0 1609170 -128.94282 -128.94282 -7.399978e-09 -5.9246227e-09 -8.2794153e-09 -7.9958961e-09 -128.94282 0 Loop time of 2.73401 on 1 procs for 881 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.939419811 -128.942823811 -128.942823811 Force two-norm initial, final = 0.843994 3.75905e-11 Force max component initial, final = 0.792751 2.31693e-11 Final line search alpha, max atom move = 1 2.31693e-11 Iterations, force evaluations = 881 1762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1526 | 2.1526 | 2.1526 | 0.0 | 78.74 Neigh | 0.23816 | 0.23816 | 0.23816 | 0.0 | 8.71 Comm | 0.10969 | 0.10969 | 0.10969 | 0.0 | 4.01 Output | 0.00024462 | 0.00024462 | 0.00024462 | 0.0 | 0.01 Modify | 0.00094771 | 0.00094771 | 0.00094771 | 0.0 | 0.03 Other | | 0.2323 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48392 ave 48392 max 48392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48392 Ave neighs/atom = 417.172 Neighbor list builds = 150 Dangerous builds = 106 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1609170 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1609170 -128.89634 -128.89634 83.576455 -44.163789 50.204907 244.68825 -128.89634 0 1609200 -128.89864 -128.89864 -2.8340194 -3.6837631 -3.9440579 -0.87423728 -128.89864 0 1609300 -128.89882 -128.89882 -0.53544578 0.46574515 -1.09553 -0.97655253 -128.89882 0 1609400 -128.89882 -128.89882 -0.52565305 -0.59545912 -0.2641891 -0.71731093 -128.89882 0 1609500 -128.89882 -128.89882 -0.20735756 -0.05626835 -0.28839277 -0.27741155 -128.89882 0 1609600 -128.89882 -128.89882 -0.0036460473 -0.028883586 0.026461764 -0.0085163203 -128.89882 0 1609700 -128.89882 -128.89882 -2.9872203e-05 -0.00021924278 9.097122e-05 3.8654953e-05 -128.89882 0 1609773 -128.89882 -128.89882 2.3569907e-05 3.5822829e-05 2.4543429e-05 1.0343463e-05 -128.89882 0 Loop time of 1.83268 on 1 procs for 603 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.896339773 -128.898824723 -128.898824723 Force two-norm initial, final = 0.725068 1.31801e-07 Force max component initial, final = 0.684779 1.00285e-07 Final line search alpha, max atom move = 1 1.00285e-07 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3696 | 1.3696 | 1.3696 | 0.0 | 74.73 Neigh | 0.16572 | 0.16572 | 0.16572 | 0.0 | 9.04 Comm | 0.11292 | 0.11292 | 0.11292 | 0.0 | 6.16 Output | 0.00014758 | 0.00014758 | 0.00014758 | 0.0 | 0.01 Modify | 0.00066209 | 0.00066209 | 0.00066209 | 0.0 | 0.04 Other | | 0.1836 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48416 ave 48416 max 48416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48416 Ave neighs/atom = 417.379 Neighbor list builds = 98 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1609773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1609773 -128.86289 -128.86289 67.228344 -31.994107 39.384313 194.29483 -128.86289 0 1609800 -128.86427 -128.86427 43.66019 48.919679 46.183326 35.877567 -128.86427 0 1609900 -128.86443 -128.86443 0.14147484 0.19822475 -0.053842834 0.28004259 -128.86443 0 1610000 -128.86444 -128.86444 0.0065233256 -0.04473643 0.019467155 0.044839251 -128.86444 0 1610100 -128.86444 -128.86444 0.12261862 0.21196324 0.12320509 0.032687532 -128.86444 0 1610200 -128.86444 -128.86444 -0.00060216783 -0.0012321391 -0.00089174464 0.00031738027 -128.86444 0 1610300 -128.86444 -128.86444 -1.5012266e-05 9.8982829e-05 -6.6068145e-05 -7.7951481e-05 -128.86444 0 1610357 -128.86444 -128.86444 1.7865667e-06 1.3263717e-06 1.7559199e-06 2.2774084e-06 -128.86444 0 Loop time of 1.02207 on 1 procs for 584 steps with 116 atoms 86.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.862889353 -128.864435298 -128.864435298 Force two-norm initial, final = 0.573759 1.18784e-08 Force max component initial, final = 0.543889 6.37504e-09 Final line search alpha, max atom move = 1 6.37504e-09 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74998 | 0.74998 | 0.74998 | 0.0 | 73.38 Neigh | 0.14002 | 0.14002 | 0.14002 | 0.0 | 13.70 Comm | 0.034448 | 0.034448 | 0.034448 | 0.0 | 3.37 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.01 Modify | 0.00059271 | 0.00059271 | 0.00059271 | 0.0 | 0.06 Other | | 0.09688 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48384 ave 48384 max 48384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48384 Ave neighs/atom = 417.103 Neighbor list builds = 92 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1610357 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1610357 -128.83973 -128.83973 45.447459 -24.011736 26.59137 133.76274 -128.83973 0 1610400 -128.84044 -128.84044 -6.3150865 -10.949568 -5.2378931 -2.7577981 -128.84044 0 1610500 -128.84048 -128.84048 -0.27640111 -0.15543064 -0.35917788 -0.31459481 -128.84048 0 1610600 -128.84048 -128.84048 -0.055081822 -0.036207103 -0.055339164 -0.073699199 -128.84048 0 1610700 -128.84048 -128.84048 0.11207916 0.037624735 0.1145269 0.18408586 -128.84048 0 1610800 -128.84048 -128.84048 -0.01345628 0.0050967191 -0.047234408 0.0017688498 -128.84048 0 1610900 -128.84048 -128.84048 -5.4491019e-05 -8.774453e-05 -5.6894124e-05 -1.8834404e-05 -128.84048 0 1611000 -128.84048 -128.84048 -0.00011527863 -0.00010343983 -6.8971824e-05 -0.00017342425 -128.84048 0 1611100 -128.84048 -128.84048 5.0921639e-08 -3.8208516e-07 1.6072257e-06 -1.0723756e-06 -128.84048 0 1611200 -128.84048 -128.84048 1.1017552e-08 2.7252054e-08 -1.2403741e-08 1.8204342e-08 -128.84048 0 1611203 -128.84048 -128.84048 -1.0998162e-09 -2.3970141e-09 -1.1486582e-09 2.4622378e-10 -128.84048 0 Loop time of 1.95296 on 1 procs for 846 steps with 116 atoms 61.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.83973438 -128.840482991 -128.840482991 Force two-norm initial, final = 0.39575 1.21451e-11 Force max component initial, final = 0.374521 6.71255e-12 Final line search alpha, max atom move = 1 6.71255e-12 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.59 | 1.59 | 1.59 | 0.0 | 81.42 Neigh | 0.087214 | 0.087214 | 0.087214 | 0.0 | 4.47 Comm | 0.063295 | 0.063295 | 0.063295 | 0.0 | 3.24 Output | 0.00019813 | 0.00019813 | 0.00019813 | 0.0 | 0.01 Modify | 0.00089645 | 0.00089645 | 0.00089645 | 0.0 | 0.05 Other | | 0.2113 | | | 10.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48416 ave 48416 max 48416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48416 Ave neighs/atom = 417.379 Neighbor list builds = 64 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1611203 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1611203 -128.82715 -128.82715 25.362332 -11.502849 14.032186 73.557658 -128.82715 0 1611300 -128.82738 -128.82738 -0.19300015 -2.3365948 2.2708117 -0.51321738 -128.82738 0 1611400 -128.82738 -128.82738 0.0075161928 -0.0050490541 0.017995096 0.0096025368 -128.82738 0 1611500 -128.82738 -128.82738 0.0025816839 0.027486943 -0.0057905405 -0.013951351 -128.82738 0 1611600 -128.82738 -128.82738 0.00051575896 0.0064981247 0.0020423098 -0.0069931576 -128.82738 0 1611700 -128.82738 -128.82738 1.9276519e-08 1.8676566e-07 2.644945e-07 -3.934306e-07 -128.82738 0 1611793 -128.82738 -128.82738 1.7623752e-08 6.8266906e-08 2.2407256e-08 -3.7802906e-08 -128.82738 0 Loop time of 1.01006 on 1 procs for 590 steps with 116 atoms 84.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.827149253 -128.827377551 -128.827377551 Force two-norm initial, final = 0.216531 2.28465e-10 Force max component initial, final = 0.205983 1.91186e-10 Final line search alpha, max atom move = 1 1.91186e-10 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82782 | 0.82782 | 0.82782 | 0.0 | 81.96 Neigh | 0.050519 | 0.050519 | 0.050519 | 0.0 | 5.00 Comm | 0.0324 | 0.0324 | 0.0324 | 0.0 | 3.21 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.01 Modify | 0.00064802 | 0.00064802 | 0.00064802 | 0.0 | 0.06 Other | | 0.09854 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48424 ave 48424 max 48424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48424 Ave neighs/atom = 417.448 Neighbor list builds = 54 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1611793 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1611793 -128.82517 -128.82517 4.2992778 -2.0968896 2.4097151 12.585008 -128.82517 0 1611800 -128.82517 -128.82517 0.38938916 -0.1295503 1.5553061 -0.2575883 -128.82517 0 1611900 -128.82517 -128.82517 0.047218227 0.0093293204 0.11412599 0.018199365 -128.82517 0 1612000 -128.82517 -128.82517 0.0042824846 0.0055964873 0.0051260715 0.0021248951 -128.82517 0 1612100 -128.82517 -128.82517 0.00032086122 0.00044102381 0.00051740863 4.1512192e-06 -128.82517 0 1612179 -128.82517 -128.82517 -0.00010187556 -7.5980519e-05 -9.2042582e-05 -0.00013760358 -128.82517 0 Loop time of 0.948419 on 1 procs for 386 steps with 116 atoms 57.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.82516714 -128.825174094 -128.825174094 Force two-norm initial, final = 0.0371342 6.03501e-07 Force max component initial, final = 0.0352447 3.85363e-07 Final line search alpha, max atom move = 1 3.85363e-07 Iterations, force evaluations = 386 772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82135 | 0.82135 | 0.82135 | 0.0 | 86.60 Neigh | 0.011729 | 0.011729 | 0.011729 | 0.0 | 1.24 Comm | 0.044509 | 0.044509 | 0.044509 | 0.0 | 4.69 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.01 Modify | 0.00042439 | 0.00042439 | 0.00042439 | 0.0 | 0.04 Other | | 0.07029 | | | 7.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48421 ave 48421 max 48421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48421 Ave neighs/atom = 417.422 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1612179 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1612179 -128.8338 -128.8338 -16.682237 7.3725005 -9.1995348 -48.219676 -128.8338 0 1612200 -128.83388 -128.83388 0.48392397 -3.3872433 0.57229764 4.2667175 -128.83388 0 1612300 -128.83389 -128.83389 -0.021723532 -0.025346751 -0.029312123 -0.010511722 -128.83389 0 1612400 -128.83389 -128.83389 -0.03728974 -0.0095635309 -0.10214381 -0.00016187444 -128.83389 0 1612500 -128.83389 -128.83389 -0.029178895 -0.030769924 0.012629087 -0.069395847 -128.83389 0 1612600 -128.83389 -128.83389 0.00010646847 0.00023459345 0.00053755225 -0.0004527403 -128.83389 0 1612622 -128.83389 -128.83389 2.3931813e-05 -0.00011594415 2.7378882e-05 0.0001603607 -128.83389 0 Loop time of 0.93408 on 1 procs for 443 steps with 116 atoms 69.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.833796089 -128.83389281 -128.83389281 Force two-norm initial, final = 0.141695 8.36852e-07 Force max component initial, final = 0.135043 4.49103e-07 Final line search alpha, max atom move = 1 4.49103e-07 Iterations, force evaluations = 443 886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76004 | 0.76004 | 0.76004 | 0.0 | 81.37 Neigh | 0.047731 | 0.047731 | 0.047731 | 0.0 | 5.11 Comm | 0.053423 | 0.053423 | 0.053423 | 0.0 | 5.72 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.01 Modify | 0.00048447 | 0.00048447 | 0.00048447 | 0.0 | 0.05 Other | | 0.07229 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48429 ave 48429 max 48429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48429 Ave neighs/atom = 417.491 Neighbor list builds = 52 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1612622 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1612622 -128.85301 -128.85301 -33.215392 20.239782 -18.321919 -101.56404 -128.85301 0 1612700 -128.85348 -128.85348 -0.033667624 0.3554255 -0.69733727 0.2409089 -128.85348 0 1612800 -128.85348 -128.85348 -0.0097805291 -0.038356742 -0.0094579847 0.018473139 -128.85348 0 1612900 -128.85348 -128.85348 -0.021494186 0.089674971 -0.081061214 -0.073096316 -128.85348 0 1613000 -128.85348 -128.85348 -0.0028005424 -0.0022817551 -0.0012271042 -0.0048927679 -128.85348 0 1613100 -128.85348 -128.85348 0.00016351748 0.00056383258 -0.0018600983 0.0017868181 -128.85348 0 1613200 -128.85348 -128.85348 -4.3810554e-05 -0.00015384671 0.00011636033 -9.394528e-05 -128.85348 0 1613300 -128.85348 -128.85348 -3.2089518e-05 -0.00033863241 0.00016207395 8.0289908e-05 -128.85348 0 1613400 -128.85348 -128.85348 7.273349e-09 -7.3314901e-08 -5.9688744e-08 1.5482369e-07 -128.85348 0 1613461 -128.85348 -128.85348 -1.763776e-08 6.9127602e-08 -6.4581868e-08 -5.7459013e-08 -128.85348 0 Loop time of 2.19625 on 1 procs for 839 steps with 116 atoms 55.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.853014495 -128.853483663 -128.853483663 Force two-norm initial, final = 0.300712 3.11895e-10 Force max component initial, final = 0.284421 1.93559e-10 Final line search alpha, max atom move = 1 1.93559e-10 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7896 | 1.7896 | 1.7896 | 0.0 | 81.48 Neigh | 0.11135 | 0.11135 | 0.11135 | 0.0 | 5.07 Comm | 0.075098 | 0.075098 | 0.075098 | 0.0 | 3.42 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.01 Modify | 0.00089669 | 0.00089669 | 0.00089669 | 0.0 | 0.04 Other | | 0.2192 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48461 ave 48461 max 48461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48461 Ave neighs/atom = 417.767 Neighbor list builds = 66 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1613461 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1613461 -128.88266 -128.88266 -53.876342 25.227054 -29.676745 -157.17934 -128.88266 0 1613500 -128.88368 -128.88368 0.79186911 -12.31666 0.57350478 14.118763 -128.88368 0 1613600 -128.88377 -128.88377 1.5677993 -0.887717 2.8118633 2.7792516 -128.88377 0 1613700 -128.88377 -128.88377 -0.21342953 0.11184736 -0.85949323 0.10735729 -128.88377 0 1613800 -128.88377 -128.88377 0.32678449 0.17100321 0.21946981 0.58988046 -128.88377 0 1613900 -128.88378 -128.88378 -0.13770603 -0.2026854 -0.16116213 -0.049270562 -128.88378 0 1614000 -128.88378 -128.88378 -0.095418052 -0.092075837 -0.057990621 -0.1361877 -128.88378 0 1614100 -128.88378 -128.88378 -0.016155313 -0.02440079 -0.026315678 0.0022505294 -128.88378 0 1614200 -128.88378 -128.88378 0.019096979 -0.032005331 0.027603608 0.061692659 -128.88378 0 1614300 -128.88378 -128.88378 0.0038752535 0.011082757 -0.0008759537 0.0014189571 -128.88378 0 1614371 -128.88378 -128.88378 -0.00064864807 -0.00016169978 0.00087603099 -0.0026602754 -128.88378 0 Loop time of 1.89887 on 1 procs for 910 steps with 116 atoms 79.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.882655669 -128.883775099 -128.883775099 Force two-norm initial, final = 0.46281 1.07041e-05 Force max component initial, final = 0.440117 7.44914e-06 Final line search alpha, max atom move = 1 7.44914e-06 Iterations, force evaluations = 910 1820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4352 | 1.4352 | 1.4352 | 0.0 | 75.58 Neigh | 0.22957 | 0.22957 | 0.22957 | 0.0 | 12.09 Comm | 0.065571 | 0.065571 | 0.065571 | 0.0 | 3.45 Output | 0.00024438 | 0.00024438 | 0.00024438 | 0.0 | 0.01 Modify | 0.001049 | 0.001049 | 0.001049 | 0.0 | 0.06 Other | | 0.1673 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48501 ave 48501 max 48501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48501 Ave neighs/atom = 418.112 Neighbor list builds = 118 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1614371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1614371 -128.92211 -128.92211 -68.974846 35.422199 -40.853042 -201.4937 -128.92211 0 1614400 -128.92387 -128.92387 4.182904 -20.066635 17.48372 15.131627 -128.92387 0 1614500 -128.92405 -128.92405 -0.91269842 -2.198001 -1.1243198 0.58422546 -128.92405 0 1614600 -128.92405 -128.92405 0.14302362 0.45519221 0.048580078 -0.074701425 -128.92405 0 1614700 -128.92405 -128.92405 0.13593463 0.060586607 -0.015125922 0.3623432 -128.92405 0 1614800 -128.92405 -128.92405 0.033710583 0.042799794 0.027235969 0.031095986 -128.92405 0 1614900 -128.92405 -128.92405 0.076349352 0.019796965 0.092732948 0.11651814 -128.92405 0 1615000 -128.92405 -128.92405 0.013321351 0.015680066 0.0094996755 0.01478431 -128.92405 0 1615100 -128.92405 -128.92405 -0.13755417 -0.11251905 -0.22562706 -0.07451639 -128.92405 0 1615200 -128.92405 -128.92405 -0.0017237914 0.0033596697 -0.0039304865 -0.0046005575 -128.92405 0 1615300 -128.92405 -128.92405 -0.0040408701 0.0088858172 -0.03096676 0.0099583322 -128.92405 0 1615400 -128.92405 -128.92405 -0.0030801364 -0.0006540208 -0.010717134 0.0021307459 -128.92405 0 1615413 -128.92405 -128.92405 0.0056614201 0.0076720661 0.0043525425 0.0049596517 -128.92405 0 Loop time of 2.29666 on 1 procs for 1042 steps with 116 atoms 73.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.922106788 -128.924051198 -128.924051198 Force two-norm initial, final = 0.596569 3.13572e-05 Force max component initial, final = 0.564098 2.14723e-05 Final line search alpha, max atom move = 1 2.14723e-05 Iterations, force evaluations = 1042 2084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8342 | 1.8342 | 1.8342 | 0.0 | 79.86 Neigh | 0.17627 | 0.17627 | 0.17627 | 0.0 | 7.68 Comm | 0.071659 | 0.071659 | 0.071659 | 0.0 | 3.12 Output | 0.00024486 | 0.00024486 | 0.00024486 | 0.0 | 0.01 Modify | 0.00124 | 0.00124 | 0.00124 | 0.0 | 0.05 Other | | 0.213 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48493 ave 48493 max 48493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48493 Ave neighs/atom = 418.043 Neighbor list builds = 106 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1615413 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1615413 -128.97018 -128.97018 -83.049571 43.217231 -51.444191 -240.92175 -128.97018 0 1615500 -128.97297 -128.97297 0.47865027 5.1208309 -5.226632 1.5417519 -128.97297 0 1615600 -128.973 -128.973 -0.13468007 -0.15153053 -0.10142102 -0.15108867 -128.973 0 1615700 -128.97301 -128.97301 -0.4522184 -1.1103195 -1.1314504 0.88511469 -128.97301 0 1615800 -128.97301 -128.97301 0.14018692 0.22551472 0.20745725 -0.012411224 -128.97301 0 1615900 -128.97301 -128.97301 0.0054265737 -0.0013736425 0.0063654488 0.011287915 -128.97301 0 1616000 -128.97301 -128.97301 0.0032237206 0.0035135542 0.001127236 0.0050303715 -128.97301 0 1616100 -128.97301 -128.97301 3.1641687e-06 1.1083717e-06 2.0797405e-05 -1.241327e-05 -128.97301 0 1616200 -128.97301 -128.97301 5.9299536e-08 1.3929646e-07 -3.5437402e-08 7.403955e-08 -128.97301 0 1616300 -128.97301 -128.97301 2.1379087e-08 1.6308734e-08 2.6122102e-08 2.1706425e-08 -128.97301 0 Loop time of 1.87031 on 1 procs for 887 steps with 116 atoms 74.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.970181788 -128.973005459 -128.973005459 Force two-norm initial, final = 0.715094 1.06595e-10 Force max component initial, final = 0.674319 7.30961e-11 Final line search alpha, max atom move = 1 7.30961e-11 Iterations, force evaluations = 887 1774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3834 | 1.3834 | 1.3834 | 0.0 | 73.97 Neigh | 0.19511 | 0.19511 | 0.19511 | 0.0 | 10.43 Comm | 0.10124 | 0.10124 | 0.10124 | 0.0 | 5.41 Output | 0.00020313 | 0.00020313 | 0.00020313 | 0.0 | 0.01 Modify | 0.00099826 | 0.00099826 | 0.00099826 | 0.0 | 0.05 Other | | 0.1893 | | | 10.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48509 ave 48509 max 48509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48509 Ave neighs/atom = 418.181 Neighbor list builds = 124 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1616300 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1616300 -129.02459 -129.02459 -94.275114 50.639367 -61.871905 -271.5928 -129.02459 0 1616400 -129.02809 -129.02809 -1.36584 -7.6643035 0.9797921 2.5869915 -129.02809 0 1616500 -129.02812 -129.02812 -0.95111244 -1.191288 -0.34596676 -1.3160826 -129.02812 0 1616600 -129.02812 -129.02812 -0.024082931 -0.12682379 0.12464552 -0.070070523 -129.02812 0 1616700 -129.02812 -129.02812 7.5337764e-05 -0.00026063166 -0.00018178625 0.0006684312 -129.02812 0 1616800 -129.02812 -129.02812 6.1559033e-08 1.9968691e-07 -6.8614651e-07 6.711367e-07 -129.02812 0 1616875 -129.02812 -129.02812 3.8296632e-08 6.3103783e-08 7.7776548e-09 4.400846e-08 -129.02812 0 Loop time of 1.41641 on 1 procs for 575 steps with 116 atoms 65.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.02458601 -129.028121783 -129.028121783 Force two-norm initial, final = 0.808706 2.36128e-10 Force max component initial, final = 0.759946 1.76496e-10 Final line search alpha, max atom move = 1 1.76496e-10 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96281 | 0.96281 | 0.96281 | 0.0 | 67.98 Neigh | 0.23076 | 0.23076 | 0.23076 | 0.0 | 16.29 Comm | 0.049357 | 0.049357 | 0.049357 | 0.0 | 3.48 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.01 Modify | 0.00066185 | 0.00066185 | 0.00066185 | 0.0 | 0.05 Other | | 0.1727 | | | 12.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48509 ave 48509 max 48509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48509 Ave neighs/atom = 418.181 Neighbor list builds = 122 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1616875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1616875 -129.08093 -129.08093 -93.894899 60.828208 -69.541863 -272.97104 -129.08093 0 1616900 -129.08417 -129.08417 6.4368148 -0.55943856 10.471888 9.397995 -129.08417 0 1617000 -129.08457 -129.08457 0.12988643 0.49760035 0.49462115 -0.60256222 -129.08457 0 1617100 -129.0846 -129.0846 0.11568826 -0.64060451 -0.042670345 1.0303396 -129.0846 0 1617200 -129.0846 -129.0846 -0.19346634 -0.6866933 0.11516677 -0.008872502 -129.0846 0 1617300 -129.0846 -129.0846 -0.11860053 -0.17596027 -0.15354749 -0.026293822 -129.0846 0 1617400 -129.0846 -129.0846 -0.039658072 -0.036532393 -0.055011275 -0.027430549 -129.0846 0 1617500 -129.0846 -129.0846 0.00024325716 -0.0004000836 0.00042090871 0.00070894637 -129.0846 0 1617587 -129.0846 -129.0846 0.00010833259 0.0010235867 0.00097309331 -0.0016716822 -129.0846 0 Loop time of 1.33311 on 1 procs for 712 steps with 116 atoms 91.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.080933263 -129.084596719 -129.084596719 Force two-norm initial, final = 0.822971 6.13575e-06 Force max component initial, final = 0.763565 4.67639e-06 Final line search alpha, max atom move = 1 4.67639e-06 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97614 | 0.97614 | 0.97614 | 0.0 | 73.22 Neigh | 0.18295 | 0.18295 | 0.18295 | 0.0 | 13.72 Comm | 0.052696 | 0.052696 | 0.052696 | 0.0 | 3.95 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.01 Modify | 0.00087714 | 0.00087714 | 0.00087714 | 0.0 | 0.07 Other | | 0.1203 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48565 ave 48565 max 48565 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48565 Ave neighs/atom = 418.664 Neighbor list builds = 171 Dangerous builds = 115 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1617587 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1617587 -129.13182 -129.13182 -84.686818 66.576285 -75.401135 -245.2356 -129.13182 0 1617600 -129.1342 -129.1342 -48.624353 -62.132652 -72.068423 -11.671984 -129.1342 0 1617700 -129.13472 -129.13472 1.8197198 2.7211624 -0.13152735 2.8695242 -129.13472 0 1617800 -129.13475 -129.13475 0.6737885 2.3069662 0.07351837 -0.35911911 -129.13475 0 1617900 -129.13475 -129.13475 -0.11616499 0.078019185 -0.43352876 0.007014606 -129.13475 0 1618000 -129.13475 -129.13475 -0.08868777 -0.11040616 -0.1200142 -0.035642944 -129.13475 0 1618100 -129.13475 -129.13475 -0.0011619776 0.016392049 -0.017996418 -0.001881564 -129.13475 0 1618200 -129.13475 -129.13475 -0.0033821004 -0.0025032344 -0.0019596762 -0.0056833905 -129.13475 0 Loop time of 1.28382 on 1 procs for 613 steps with 116 atoms 84.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.131817366 -129.134747219 -129.134747219 Force two-norm initial, final = 0.75588 1.8246e-05 Force max component initial, final = 0.685773 1.5894e-05 Final line search alpha, max atom move = 1 1.5894e-05 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93235 | 0.93235 | 0.93235 | 0.0 | 72.62 Neigh | 0.16404 | 0.16404 | 0.16404 | 0.0 | 12.78 Comm | 0.059942 | 0.059942 | 0.059942 | 0.0 | 4.67 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.01 Modify | 0.000669 | 0.000669 | 0.000669 | 0.0 | 0.05 Other | | 0.1267 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48565 ave 48565 max 48565 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48565 Ave neighs/atom = 418.664 Neighbor list builds = 160 Dangerous builds = 109 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1618200 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1618200 -129.16667 -129.16667 -55.621395 71.757151 -75.749918 -162.87142 -129.16667 0 1618300 -129.16796 -129.16796 -0.025336091 1.5552042 -1.3553246 -0.27588788 -129.16796 0 1618400 -129.168 -129.168 0.13026822 0.12585465 0.1398659 0.12508411 -129.168 0 1618500 -129.168 -129.168 0.11060538 0.024357289 0.43413185 -0.12667301 -129.168 0 1618600 -129.168 -129.168 -0.034925008 -0.050648823 -0.022970642 -0.031155559 -129.168 0 1618700 -129.168 -129.168 -0.048390828 -0.042024263 -0.064660702 -0.03848752 -129.168 0 1618800 -129.168 -129.168 -0.0090420769 -0.015045967 0.00065332342 -0.012733587 -129.168 0 1618900 -129.168 -129.168 -0.0024198483 -0.00084779435 -0.0026439228 -0.0037678276 -129.168 0 1619000 -129.168 -129.168 1.4744387e-07 1.707427e-06 2.6899598e-07 -1.5340914e-06 -129.168 0 1619100 -129.168 -129.168 -1.0863752e-07 -6.8146661e-08 -1.4099365e-07 -1.1677225e-07 -129.168 0 1619106 -129.168 -129.168 -5.4127137e-10 -1.2832398e-08 -4.0061619e-08 5.1270203e-08 -129.168 0 Loop time of 1.84114 on 1 procs for 906 steps with 116 atoms 78.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.166669067 -129.168004925 -129.168004925 Force two-norm initial, final = 0.550035 1.95886e-10 Force max component initial, final = 0.45533 1.43341e-10 Final line search alpha, max atom move = 1 1.43341e-10 Iterations, force evaluations = 906 1812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4424 | 1.4424 | 1.4424 | 0.0 | 78.34 Neigh | 0.13124 | 0.13124 | 0.13124 | 0.0 | 7.13 Comm | 0.065487 | 0.065487 | 0.065487 | 0.0 | 3.56 Output | 0.00024128 | 0.00024128 | 0.00024128 | 0.0 | 0.01 Modify | 0.00097704 | 0.00097704 | 0.00097704 | 0.0 | 0.05 Other | | 0.2008 | | | 10.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48573 ave 48573 max 48573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48573 Ave neighs/atom = 418.733 Neighbor list builds = 124 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1619106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1619106 -129.17329 -129.17329 -8.0737014 74.091835 -68.56906 -29.74388 -129.17329 0 1619200 -129.17336 -129.17336 0.045282465 0.065150518 0.042747122 0.027949754 -129.17336 0 1619300 -129.17336 -129.17336 -0.010665976 -0.12441788 -0.0085127965 0.10093275 -129.17336 0 1619400 -129.17336 -129.17336 -0.025195122 0.039231176 0.11236032 -0.22717686 -129.17336 0 1619500 -129.17336 -129.17336 -0.0011014756 -0.00069868562 -0.0064328633 0.0038271223 -129.17336 0 1619600 -129.17336 -129.17336 0.0030675168 -0.0027106759 0.0046353216 0.0072779047 -129.17336 0 1619700 -129.17336 -129.17336 5.6634765e-06 -1.8705224e-06 8.8480987e-06 1.0012853e-05 -129.17336 0 1619800 -129.17336 -129.17336 3.9776473e-09 2.2248471e-09 -3.1770717e-07 3.2741526e-07 -129.17336 0 1619810 -129.17336 -129.17336 1.2801611e-09 4.6980606e-09 5.0012372e-08 -5.086995e-08 -129.17336 0 Loop time of 1.56722 on 1 procs for 704 steps with 116 atoms 67.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.173287947 -129.173362165 -129.173362165 Force two-norm initial, final = 0.294754 2.76819e-10 Force max component initial, final = 0.207099 1.42193e-10 Final line search alpha, max atom move = 1 1.42193e-10 Iterations, force evaluations = 704 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3387 | 1.3387 | 1.3387 | 0.0 | 85.42 Neigh | 0.030206 | 0.030206 | 0.030206 | 0.0 | 1.93 Comm | 0.053544 | 0.053544 | 0.053544 | 0.0 | 3.42 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.01 Modify | 0.0007863 | 0.0007863 | 0.0007863 | 0.0 | 0.05 Other | | 0.1438 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48589 ave 48589 max 48589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48589 Ave neighs/atom = 418.871 Neighbor list builds = 28 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1619810 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1619810 -129.14364 -129.14364 53.116936 69.077243 -54.241706 144.51527 -129.14364 0 1619900 -129.14458 -129.14458 -0.30574567 -0.3308537 0.15442371 -0.74080701 -129.14458 0 1620000 -129.14459 -129.14459 -0.13659225 -0.081875127 -0.15366109 -0.17424054 -129.14459 0 1620100 -129.14459 -129.14459 -0.02109 -0.0041343096 -0.029885093 -0.029250597 -129.14459 0 1620200 -129.14459 -129.14459 -0.00029900993 -0.00067936173 -0.0021670071 0.001949339 -129.14459 0 1620300 -129.14459 -129.14459 -2.9829145e-05 -6.9475548e-06 5.9096951e-06 -8.8449575e-05 -129.14459 0 1620381 -129.14459 -129.14459 -2.8405238e-07 -3.1258885e-07 -2.7536187e-07 -2.6420643e-07 -129.14459 0 Loop time of 1.07222 on 1 procs for 571 steps with 116 atoms 89.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.143635899 -129.144591425 -129.144591425 Force two-norm initial, final = 0.48113 1.38749e-09 Force max component initial, final = 0.403935 8.73779e-10 Final line search alpha, max atom move = 1 8.73779e-10 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84771 | 0.84771 | 0.84771 | 0.0 | 79.06 Neigh | 0.076847 | 0.076847 | 0.076847 | 0.0 | 7.17 Comm | 0.037013 | 0.037013 | 0.037013 | 0.0 | 3.45 Output | 0.00012875 | 0.00012875 | 0.00012875 | 0.0 | 0.01 Modify | 0.00067902 | 0.00067902 | 0.00067902 | 0.0 | 0.06 Other | | 0.1098 | | | 10.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48613 ave 48613 max 48613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48613 Ave neighs/atom = 419.078 Neighbor list builds = 70 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1620381 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1620381 -129.07992 -129.07992 114.57143 57.065099 -36.718003 323.36721 -129.07992 0 1620400 -129.08375 -129.08375 -6.1006471 -4.9602728 -4.6037752 -8.7378933 -129.08375 0 1620500 -129.08433 -129.08433 -4.672378 -9.8395782 9.9246789 -14.102235 -129.08433 0 1620600 -129.08435 -129.08435 -1.177265 -0.4145194 -1.6927377 -1.4245379 -129.08435 0 1620700 -129.08435 -129.08435 0.025489857 0.1232304 0.05289526 -0.099656091 -129.08435 0 1620798 -129.08435 -129.08435 -0.0066647453 0.0091431504 -0.018479698 -0.010657688 -129.08435 0 Loop time of 1.09782 on 1 procs for 417 steps with 116 atoms 72.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.079915269 -129.084354763 -129.084354763 Force two-norm initial, final = 0.944948 6.83515e-05 Force max component initial, final = 0.903979 5.16797e-05 Final line search alpha, max atom move = 1 5.16797e-05 Iterations, force evaluations = 417 834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82177 | 0.82177 | 0.82177 | 0.0 | 74.85 Neigh | 0.1492 | 0.1492 | 0.1492 | 0.0 | 13.59 Comm | 0.048913 | 0.048913 | 0.048913 | 0.0 | 4.46 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.01 Modify | 0.00053644 | 0.00053644 | 0.00053644 | 0.0 | 0.05 Other | | 0.07728 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48581 ave 48581 max 48581 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48581 Ave neighs/atom = 418.802 Neighbor list builds = 140 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1620798 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1620798 -128.99415 -128.99415 158.84234 36.675891 -19.75632 459.60746 -128.99415 0 1620800 -128.99464 -128.99464 -1.4125881 22.310565 28.609643 -55.157972 -128.99464 0 1620900 -129.00259 -129.00259 -3.5346628 -1.570167 -1.6652507 -7.3685707 -129.00259 0 1621000 -129.00271 -129.00271 -0.37010408 -0.65920435 -0.31319498 -0.13791291 -129.00271 0 1621100 -129.00271 -129.00271 -0.031658458 -0.014910351 -0.049486837 -0.030578184 -129.00271 0 1621200 -129.00271 -129.00271 -0.069408555 -0.081702039 -0.053006891 -0.073516735 -129.00271 0 1621300 -129.00271 -129.00271 0.019697394 -0.0027681126 -0.015017115 0.076877409 -129.00271 0 1621400 -129.00271 -129.00271 -0.014112421 -0.013420806 -0.012378239 -0.016538217 -129.00271 0 1621500 -129.00271 -129.00271 0.0054097198 0.0044782751 0.0011533863 0.010597498 -129.00271 0 1621600 -129.00271 -129.00271 0.009316903 0.0051702564 -0.00079302915 0.023573482 -129.00271 0 1621700 -129.00271 -129.00271 -2.4111892e-06 0.00054357714 -0.00016508149 -0.00038572922 -129.00271 0 1621800 -129.00271 -129.00271 -2.6039861e-06 -2.3063198e-06 -5.8926616e-06 3.8702319e-07 -129.00271 0 1621900 -129.00271 -129.00271 1.1162923e-05 -2.2881468e-06 1.079416e-05 2.4982755e-05 -129.00271 0 1621929 -129.00271 -129.00271 2.1360386e-08 2.7591348e-08 1.9095075e-08 1.7394735e-08 -129.00271 0 Loop time of 2.1434 on 1 procs for 1131 steps with 116 atoms 84.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.994148782 -129.002707645 -129.002707645 Force two-norm initial, final = 1.32094 1.06178e-10 Force max component initial, final = 1.28525 7.71981e-11 Final line search alpha, max atom move = 1 7.71981e-11 Iterations, force evaluations = 1131 2262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.583 | 1.583 | 1.583 | 0.0 | 73.86 Neigh | 0.19442 | 0.19442 | 0.19442 | 0.0 | 9.07 Comm | 0.13017 | 0.13017 | 0.13017 | 0.0 | 6.07 Output | 0.0003171 | 0.0003171 | 0.0003171 | 0.0 | 0.01 Modify | 0.0012796 | 0.0012796 | 0.0012796 | 0.0 | 0.06 Other | | 0.2342 | | | 10.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48525 ave 48525 max 48525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48525 Ave neighs/atom = 418.319 Neighbor list builds = 120 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1621929 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1621929 -128.90033 -128.90033 180.99106 13.381133 -4.8629647 534.455 -128.90033 0 1622000 -128.91113 -128.91113 14.308368 7.5828085 5.9079814 29.434314 -128.91113 0 1622100 -128.91142 -128.91142 -3.1471911 -1.2086548 -2.2550033 -5.9779152 -128.91142 0 1622200 -128.91143 -128.91143 0.328663 0.92602809 0.18765494 -0.12769404 -128.91143 0 1622300 -128.91143 -128.91143 -0.25065548 -0.21015073 -0.17541591 -0.36639979 -128.91143 0 1622400 -128.91143 -128.91143 -0.032544213 -0.017665589 -0.017325341 -0.062641707 -128.91143 0 1622500 -128.91143 -128.91143 0.067542696 -0.044565386 0.024258173 0.2229353 -128.91143 0 1622600 -128.91143 -128.91143 0.18442248 0.1052206 0.11555765 0.33248918 -128.91143 0 1622700 -128.91143 -128.91143 0.0030911047 -0.011411257 0.011595504 0.0090890668 -128.91143 0 1622800 -128.91143 -128.91143 -0.0024865881 -0.0012642792 -0.0035164684 -0.0026790168 -128.91143 0 1622900 -128.91143 -128.91143 9.0704756e-06 -3.1068359e-05 9.1043365e-06 4.917545e-05 -128.91143 0 1623000 -128.91143 -128.91143 -9.4519071e-07 -2.6855097e-07 -2.9511878e-06 3.8416662e-07 -128.91143 0 1623100 -128.91143 -128.91143 1.8948745e-08 1.986726e-09 -5.5136554e-08 1.0999606e-07 -128.91143 0 1623121 -128.91143 -128.91143 -2.4217444e-09 -1.0564727e-09 -8.0048832e-10 -5.4082721e-09 -128.91143 0 Loop time of 2.31 on 1 procs for 1192 steps with 116 atoms 81.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.90033226 -128.911432674 -128.911432674 Force two-norm initial, final = 1.53046 1.92052e-11 Force max component initial, final = 1.49522 1.51293e-11 Final line search alpha, max atom move = 1 1.51293e-11 Iterations, force evaluations = 1192 2384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7706 | 1.7706 | 1.7706 | 0.0 | 76.65 Neigh | 0.20862 | 0.20862 | 0.20862 | 0.0 | 9.03 Comm | 0.084129 | 0.084129 | 0.084129 | 0.0 | 3.64 Output | 0.00029612 | 0.00029612 | 0.00029612 | 0.0 | 0.01 Modify | 0.0012827 | 0.0012827 | 0.0012827 | 0.0 | 0.06 Other | | 0.2451 | | | 10.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48493 ave 48493 max 48493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48493 Ave neighs/atom = 418.043 Neighbor list builds = 153 Dangerous builds = 100 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1623121 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1623121 -128.80851 -128.80851 184.76757 -3.8684582 3.8745159 554.29664 -128.80851 0 1623200 -128.81987 -128.81987 -6.0848757 -24.909874 14.24018 -7.584933 -128.81987 0 1623300 -128.82008 -128.82008 0.63109931 0.86397727 1.3646058 -0.33528513 -128.82008 0 1623400 -128.82009 -128.82009 1.4811676 2.6462147 1.2549911 0.54229688 -128.82009 0 1623500 -128.82009 -128.82009 -0.0046877771 0.26328351 -0.31401521 0.036668368 -128.82009 0 1623600 -128.82009 -128.82009 0.0062637104 0.023880492 0.0056380083 -0.01072737 -128.82009 0 1623700 -128.82009 -128.82009 -0.0067826765 -0.017695789 0.023838862 -0.026491102 -128.82009 0 1623800 -128.82009 -128.82009 0.00028115588 0.0014805328 0.0014524694 -0.0020895345 -128.82009 0 1623900 -128.82009 -128.82009 0.0003141303 -0.00033182907 0.0019773347 -0.00070311471 -128.82009 0 1624000 -128.82009 -128.82009 0.00022652614 0.00018367912 0.00024026652 0.00025563279 -128.82009 0 1624100 -128.82009 -128.82009 3.850048e-08 7.1690781e-08 7.071123e-08 -2.690057e-08 -128.82009 0 1624182 -128.82009 -128.82009 1.3111838e-08 -1.0950336e-07 4.0900439e-08 1.0793844e-07 -128.82009 0 Loop time of 2.96959 on 1 procs for 1061 steps with 116 atoms 55.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.808511708 -128.820088121 -128.820088121 Force two-norm initial, final = 1.58645 4.49594e-10 Force max component initial, final = 1.55154 3.06718e-10 Final line search alpha, max atom move = 1 3.06718e-10 Iterations, force evaluations = 1061 2122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2275 | 2.2275 | 2.2275 | 0.0 | 75.01 Neigh | 0.29104 | 0.29104 | 0.29104 | 0.0 | 9.80 Comm | 0.11965 | 0.11965 | 0.11965 | 0.0 | 4.03 Output | 0.0002718 | 0.0002718 | 0.0002718 | 0.0 | 0.01 Modify | 0.0011959 | 0.0011959 | 0.0011959 | 0.0 | 0.04 Other | | 0.3299 | | | 11.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48429 ave 48429 max 48429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48429 Ave neighs/atom = 417.491 Neighbor list builds = 150 Dangerous builds = 99 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1624182 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1624182 -128.72396 -128.72396 174.97025 -14.848165 7.0671772 532.69174 -128.72396 0 1624200 -128.73297 -128.73297 23.997568 44.506376 3.3341299 24.152197 -128.73297 0 1624300 -128.73431 -128.73431 6.7383708 6.1566645 3.4300239 10.628424 -128.73431 0 1624400 -128.73448 -128.73448 -0.60139009 -0.98654428 -1.1325933 0.31496728 -128.73448 0 1624500 -128.73449 -128.73449 0.51402001 0.44942434 0.56385291 0.52878277 -128.73449 0 1624600 -128.73449 -128.73449 0.069993196 0.036700636 -0.083308004 0.25658696 -128.73449 0 1624700 -128.73449 -128.73449 0.020166081 0.02339711 0.016768542 0.02033259 -128.73449 0 1624800 -128.73449 -128.73449 -0.00040112029 -0.0067335722 -0.00052101734 0.0060512286 -128.73449 0 1624900 -128.73449 -128.73449 0.0026288835 0.00034243277 0.005918115 0.0016261028 -128.73449 0 1625000 -128.73449 -128.73449 -0.0001407995 0.00011280167 -0.00080129073 0.00026609057 -128.73449 0 1625100 -128.73449 -128.73449 -7.0988829e-06 -1.6608168e-05 -2.6060969e-06 -2.0823835e-06 -128.73449 0 1625200 -128.73449 -128.73449 -2.8329643e-09 9.3641889e-09 5.5371691e-09 -2.3400251e-08 -128.73449 0 1625300 -128.73449 -128.73449 4.1290265e-10 -4.4157147e-10 9.2825863e-09 -7.6023068e-09 -128.73449 0 1625339 -128.73449 -128.73449 2.1494304e-09 4.8395022e-10 7.1187282e-09 -1.1543871e-09 -128.73449 0 Loop time of 3.03763 on 1 procs for 1157 steps with 116 atoms 57.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.723958295 -128.734487201 -128.734487201 Force two-norm initial, final = 1.52503 2.14356e-11 Force max component initial, final = 1.49188 1.99467e-11 Final line search alpha, max atom move = 1 1.99467e-11 Iterations, force evaluations = 1157 2314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3608 | 2.3608 | 2.3608 | 0.0 | 77.72 Neigh | 0.27872 | 0.27872 | 0.27872 | 0.0 | 9.18 Comm | 0.10293 | 0.10293 | 0.10293 | 0.0 | 3.39 Output | 0.00028658 | 0.00028658 | 0.00028658 | 0.0 | 0.01 Modify | 0.0012577 | 0.0012577 | 0.0012577 | 0.0 | 0.04 Other | | 0.2937 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48393 ave 48393 max 48393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48393 Ave neighs/atom = 417.181 Neighbor list builds = 152 Dangerous builds = 101 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1625339 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1625339 -128.64913 -128.64913 159.91538 -21.62232 9.9304425 491.43801 -128.64913 0 1625400 -128.6576 -128.6576 5.8520123 5.319051 5.4437568 6.793229 -128.6576 0 1625500 -128.65793 -128.65793 0.36092833 0.5643167 0.13985288 0.37861539 -128.65793 0 1625600 -128.65793 -128.65793 1.1280255 0.17865827 0.93456531 2.270853 -128.65793 0 1625700 -128.65793 -128.65793 0.059984626 -1.1993917 0.79076258 0.58858305 -128.65793 0 1625800 -128.65793 -128.65793 -0.010608334 0.017891601 -0.13745413 0.087737527 -128.65793 0 1625900 -128.65793 -128.65793 -0.0025199539 -0.0023052082 -0.003151092 -0.0021035614 -128.65793 0 1626000 -128.65793 -128.65793 -0.00044664309 0.00070005111 -0.0073355109 0.0052955305 -128.65793 0 1626100 -128.65793 -128.65793 -3.6906277e-06 2.6389082e-05 -2.397788e-05 -1.3483085e-05 -128.65793 0 1626187 -128.65793 -128.65793 3.2762031e-09 -7.6341596e-12 -8.0350135e-09 1.7871257e-08 -128.65793 0 Loop time of 2.2013 on 1 procs for 848 steps with 116 atoms 59.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.649130357 -128.657932122 -128.657932122 Force two-norm initial, final = 1.40717 5.62765e-11 Force max component initial, final = 1.37709 5.00772e-11 Final line search alpha, max atom move = 1 5.00772e-11 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7393 | 1.7393 | 1.7393 | 0.0 | 79.01 Neigh | 0.17543 | 0.17543 | 0.17543 | 0.0 | 7.97 Comm | 0.06723 | 0.06723 | 0.06723 | 0.0 | 3.05 Output | 0.00021315 | 0.00021315 | 0.00021315 | 0.0 | 0.01 Modify | 0.00090933 | 0.00090933 | 0.00090933 | 0.0 | 0.04 Other | | 0.2182 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48343 ave 48343 max 48343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48343 Ave neighs/atom = 416.75 Neighbor list builds = 136 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1626187 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1626187 -128.58509 -128.58509 136.77288 -25.535391 10.373081 425.48095 -128.58509 0 1626200 -128.5905 -128.5905 -10.04896 -6.7975887 -11.577373 -11.771918 -128.5905 0 1626300 -128.59175 -128.59175 -0.94205441 -0.26587698 -0.50187254 -2.0584137 -128.59175 0 1626400 -128.5918 -128.5918 1.3456648 0.87744064 1.6277241 1.5318297 -128.5918 0 1626500 -128.5918 -128.5918 -0.10874144 0.30047389 0.10961485 -0.73631307 -128.5918 0 1626600 -128.5918 -128.5918 -0.5163685 -0.96914844 -0.74483046 0.1648734 -128.5918 0 1626700 -128.5918 -128.5918 -0.063081947 -0.077498692 -0.053283588 -0.058463561 -128.5918 0 1626800 -128.5918 -128.5918 0.00097555824 0.00021530184 -0.0010707627 0.0037821356 -128.5918 0 1626900 -128.5918 -128.5918 -1.467009e-05 -1.9751352e-05 -0.00011878122 9.4522302e-05 -128.5918 0 1626917 -128.5918 -128.5918 -9.820672e-07 -9.403657e-07 -1.1001901e-06 -9.0564584e-07 -128.5918 0 Loop time of 1.38076 on 1 procs for 730 steps with 116 atoms 90.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.58508979 -128.591804694 -128.591804694 Force two-norm initial, final = 1.2199 5.90371e-09 Force max component initial, final = 1.19289 3.08576e-09 Final line search alpha, max atom move = 1 3.08576e-09 Iterations, force evaluations = 730 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0541 | 1.0541 | 1.0541 | 0.0 | 76.34 Neigh | 0.1359 | 0.1359 | 0.1359 | 0.0 | 9.84 Comm | 0.048712 | 0.048712 | 0.048712 | 0.0 | 3.53 Output | 0.00020361 | 0.00020361 | 0.00020361 | 0.0 | 0.01 Modify | 0.00082135 | 0.00082135 | 0.00082135 | 0.0 | 0.06 Other | | 0.1411 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48343 ave 48343 max 48343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48343 Ave neighs/atom = 416.75 Neighbor list builds = 128 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1626917 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1626917 -128.53149 -128.53149 114.32697 -25.966404 8.7200558 360.22725 -128.53149 0 1627000 -128.53629 -128.53629 -8.0684692 -18.882538 5.8753046 -11.198174 -128.53629 0 1627100 -128.53634 -128.53634 0.073353667 -0.3355895 -0.20206171 0.75771221 -128.53634 0 1627200 -128.53634 -128.53634 -0.19290955 -0.36299735 -0.35342246 0.13769115 -128.53634 0 1627300 -128.53634 -128.53634 -0.19132206 0.056233381 -0.18377598 -0.44642358 -128.53634 0 1627400 -128.53634 -128.53634 -0.038082663 -0.025626056 -0.054384812 -0.03423712 -128.53634 0 1627500 -128.53634 -128.53634 -0.097012326 -0.095085499 -0.13224822 -0.063703259 -128.53634 0 1627600 -128.53634 -128.53634 0.001124683 0.028947805 -0.011947186 -0.013626571 -128.53634 0 1627694 -128.53634 -128.53634 -3.4097867e-05 0.0041125965 -0.0064199685 0.0022050783 -128.53634 0 Loop time of 1.72543 on 1 procs for 777 steps with 116 atoms 69.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.531493805 -128.536341927 -128.536341927 Force two-norm initial, final = 1.0336 2.23514e-05 Force max component initial, final = 1.0104 1.80137e-05 Final line search alpha, max atom move = 1 1.80137e-05 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3919 | 1.3919 | 1.3919 | 0.0 | 80.67 Neigh | 0.11191 | 0.11191 | 0.11191 | 0.0 | 6.49 Comm | 0.06247 | 0.06247 | 0.06247 | 0.0 | 3.62 Output | 0.00017524 | 0.00017524 | 0.00017524 | 0.0 | 0.01 Modify | 0.00082159 | 0.00082159 | 0.00082159 | 0.0 | 0.05 Other | | 0.1582 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48311 ave 48311 max 48311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48311 Ave neighs/atom = 416.474 Neighbor list builds = 110 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1627694 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1627694 -128.4881 -128.4881 90.585514 -26.018436 6.2769268 291.49805 -128.4881 0 1627700 -128.49022 -128.49022 -69.797942 -93.719502 -84.804245 -30.870079 -128.49022 0 1627800 -128.49128 -128.49128 -0.10749348 -0.75800135 -0.34346592 0.77898682 -128.49128 0 1627900 -128.49133 -128.49133 0.75204388 0.37231605 0.56951291 1.3143027 -128.49133 0 1628000 -128.49133 -128.49133 0.00080375139 0.023101454 -0.0037813887 -0.016908811 -128.49133 0 1628100 -128.49134 -128.49134 -0.028162456 0.008609454 -0.051155468 -0.041941353 -128.49134 0 1628172 -128.49134 -128.49134 -0.01665422 -0.033722289 -0.012512768 -0.0037276037 -128.49134 0 Loop time of 1.54928 on 1 procs for 478 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.488099011 -128.491335211 -128.491335211 Force two-norm initial, final = 0.837665 0.00012095 Force max component initial, final = 0.817945 9.4659e-05 Final line search alpha, max atom move = 1 9.4659e-05 Iterations, force evaluations = 478 956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0798 | 1.0798 | 1.0798 | 0.0 | 69.69 Neigh | 0.24901 | 0.24901 | 0.24901 | 0.0 | 16.07 Comm | 0.074636 | 0.074636 | 0.074636 | 0.0 | 4.82 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.01 Modify | 0.00050545 | 0.00050545 | 0.00050545 | 0.0 | 0.03 Other | | 0.1453 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48199 ave 48199 max 48199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48199 Ave neighs/atom = 415.509 Neighbor list builds = 122 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1628172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1628172 -128.45449 -128.45449 70.15437 -21.908124 5.5803127 226.79092 -128.45449 0 1628200 -128.45626 -128.45626 6.0086442 7.3042455 5.0841985 5.6374885 -128.45626 0 1628300 -128.45647 -128.45647 0.15178109 0.092493551 1.0804303 -0.71758056 -128.45647 0 1628400 -128.45647 -128.45647 0.21317265 0.54384486 0.11264484 -0.016971738 -128.45647 0 1628500 -128.45647 -128.45647 -0.098555967 -0.37386246 -0.030899134 0.10909369 -128.45647 0 1628600 -128.45647 -128.45647 -0.018485353 0.091113394 0.02591445 -0.1724839 -128.45647 0 1628700 -128.45647 -128.45647 -0.00046963285 0.0016300079 9.3711905e-05 -0.0031326184 -128.45647 0 1628730 -128.45647 -128.45647 0.019000423 0.019225917 0.01507507 0.022700283 -128.45647 0 Loop time of 1.35421 on 1 procs for 558 steps with 116 atoms 71.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.454493859 -128.456470388 -128.456470388 Force two-norm initial, final = 0.652152 9.41475e-05 Force max component initial, final = 0.636583 6.37178e-05 Final line search alpha, max atom move = 1 6.37178e-05 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95632 | 0.95632 | 0.95632 | 0.0 | 70.62 Neigh | 0.20134 | 0.20134 | 0.20134 | 0.0 | 14.87 Comm | 0.062705 | 0.062705 | 0.062705 | 0.0 | 4.63 Output | 0.00015831 | 0.00015831 | 0.00015831 | 0.0 | 0.01 Modify | 0.00072551 | 0.00072551 | 0.00072551 | 0.0 | 0.05 Other | | 0.133 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48143 ave 48143 max 48143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48143 Ave neighs/atom = 415.026 Neighbor list builds = 82 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1628730 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1628730 -128.43034 -128.43034 51.758922 -13.896341 5.2165331 163.95657 -128.43034 0 1628800 -128.43136 -128.43136 0.10812753 0.12989595 0.35606988 -0.16158323 -128.43136 0 1628900 -128.43138 -128.43138 -0.10215355 -1.4292617 -0.16017897 1.28298 -128.43138 0 1629000 -128.43138 -128.43138 -0.0090013022 -0.0094621828 -0.0010044202 -0.016537304 -128.43138 0 1629008 -128.43138 -128.43138 0.010442335 0.019106925 0.02461355 -0.012393471 -128.43138 0 Loop time of 0.662341 on 1 procs for 278 steps with 116 atoms 85.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.430336835 -128.431379472 -128.431379472 Force two-norm initial, final = 0.47101 0.000110057 Force max component initial, final = 0.460331 6.9118e-05 Final line search alpha, max atom move = 1 6.9118e-05 Iterations, force evaluations = 278 556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47686 | 0.47686 | 0.47686 | 0.0 | 72.00 Neigh | 0.10601 | 0.10601 | 0.10601 | 0.0 | 16.01 Comm | 0.02315 | 0.02315 | 0.02315 | 0.0 | 3.50 Output | 8.1301e-05 | 8.1301e-05 | 8.1301e-05 | 0.0 | 0.01 Modify | 0.00036049 | 0.00036049 | 0.00036049 | 0.0 | 0.05 Other | | 0.05588 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48167 ave 48167 max 48167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48167 Ave neighs/atom = 415.233 Neighbor list builds = 76 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1629008 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1629008 -128.41527 -128.41527 31.223274 -10.663072 2.7206357 101.61226 -128.41527 0 1629100 -128.41568 -128.41568 -0.69382791 -2.8122657 -0.55142881 1.2822107 -128.41568 0 1629200 -128.41568 -128.41568 0.97228795 0.21212676 2.8334223 -0.12868523 -128.41568 0 1629300 -128.41568 -128.41568 -0.037410351 -0.01120203 -0.047181074 -0.053847949 -128.41568 0 1629400 -128.41568 -128.41568 0.0037307744 0.0018370032 0.0036219991 0.0057333208 -128.41568 0 1629500 -128.41568 -128.41568 -3.6834585e-05 -3.5916713e-06 -4.2399437e-05 -6.4512647e-05 -128.41568 0 1629600 -128.41568 -128.41568 7.9864546e-07 -1.2187416e-05 1.3059665e-05 1.5236879e-06 -128.41568 0 1629700 -128.41568 -128.41568 4.5723621e-09 -4.1493024e-09 -5.6220967e-09 2.3488485e-08 -128.41568 0 1629798 -128.41568 -128.41568 -6.5012352e-09 -8.3218753e-09 -9.6783022e-09 -1.5035281e-09 -128.41568 0 Loop time of 1.57735 on 1 procs for 790 steps with 116 atoms 87.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.415274402 -128.415681672 -128.415681672 Force two-norm initial, final = 0.292409 3.74988e-11 Force max component initial, final = 0.285346 2.71814e-11 Final line search alpha, max atom move = 1 2.71814e-11 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2417 | 1.2417 | 1.2417 | 0.0 | 78.72 Neigh | 0.12297 | 0.12297 | 0.12297 | 0.0 | 7.80 Comm | 0.05846 | 0.05846 | 0.05846 | 0.0 | 3.71 Output | 0.00021362 | 0.00021362 | 0.00021362 | 0.0 | 0.01 Modify | 0.00095201 | 0.00095201 | 0.00095201 | 0.0 | 0.06 Other | | 0.1531 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48167 ave 48167 max 48167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48167 Ave neighs/atom = 415.233 Neighbor list builds = 78 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1629798 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1629798 -128.40916 -128.40916 13.619326 -2.3469208 1.1368733 42.068025 -128.40916 0 1629800 -128.40917 -128.40917 -0.50821541 1.7574904 1.6571747 -4.9393113 -128.40917 0 1629900 -128.40923 -128.40923 0.53562672 2.0335981 0.94413738 -1.3708554 -128.40923 0 1630000 -128.40923 -128.40923 0.034204586 0.08146207 0.001829553 0.019322136 -128.40923 0 1630100 -128.40923 -128.40923 0.019454205 -0.002369204 -0.018150579 0.078882399 -128.40923 0 1630200 -128.40923 -128.40923 0.0016296714 0.002906789 0.002457346 -0.00047512077 -128.40923 0 1630300 -128.40923 -128.40923 -0.000276888 -0.0017735311 -0.0011150819 0.002057949 -128.40923 0 1630400 -128.40923 -128.40923 -6.549694e-05 0.0001127344 6.3881992e-05 -0.00037310722 -128.40923 0 1630500 -128.40923 -128.40923 5.1596434e-06 8.0969832e-06 5.9441099e-06 1.437837e-06 -128.40923 0 1630600 -128.40923 -128.40923 -3.4055893e-10 4.4855228e-10 -1.1583968e-10 -1.3543894e-09 -128.40923 0 1630601 -128.40923 -128.40923 7.3378693e-10 -9.4429732e-10 -1.8961798e-09 5.0418379e-09 -128.40923 0 Loop time of 1.58771 on 1 procs for 803 steps with 116 atoms 84.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.409161418 -128.409231581 -128.409231581 Force two-norm initial, final = 0.120566 1.70629e-11 Force max component initial, final = 0.118149 1.41601e-11 Final line search alpha, max atom move = 1 1.41601e-11 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2439 | 1.2439 | 1.2439 | 0.0 | 78.35 Neigh | 0.094618 | 0.094618 | 0.094618 | 0.0 | 5.96 Comm | 0.083543 | 0.083543 | 0.083543 | 0.0 | 5.26 Output | 0.00025201 | 0.00025201 | 0.00025201 | 0.0 | 0.02 Modify | 0.0010765 | 0.0010765 | 0.0010765 | 0.0 | 0.07 Other | | 0.1643 | | | 10.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48191 ave 48191 max 48191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48191 Ave neighs/atom = 415.44 Neighbor list builds = 44 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1630601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1630601 -128.41194 -128.41194 -4.5110178 3.2371271 -0.38911116 -16.381069 -128.41194 0 1630700 -128.41195 -128.41195 0.10235675 0.042183844 -0.095620547 0.36050695 -128.41195 0 1630800 -128.41195 -128.41195 0.10462221 0.17293882 0.098442496 0.042485305 -128.41195 0 1630900 -128.41195 -128.41195 0.30276218 0.39935532 0.21958219 0.28934904 -128.41195 0 1631000 -128.41195 -128.41195 0.011803117 0.031048976 0.0022280663 0.0021323076 -128.41195 0 1631100 -128.41195 -128.41195 -0.0027115951 -0.00077186901 -0.0037720511 -0.0035908653 -128.41195 0 1631200 -128.41195 -128.41195 0.00010910769 0.00016422904 6.7932923e-05 9.5161117e-05 -128.41195 0 1631300 -128.41195 -128.41195 -4.5322594e-06 -3.87323e-06 -6.7904011e-06 -2.9331472e-06 -128.41195 0 1631400 -128.41195 -128.41195 -3.1656238e-08 -4.9888924e-08 3.918944e-09 -4.8998734e-08 -128.41195 0 1631425 -128.41195 -128.41195 -1.1938564e-08 -3.0723009e-08 3.9637669e-08 -4.4730352e-08 -128.41195 0 Loop time of 1.55627 on 1 procs for 824 steps with 116 atoms 86.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.411936958 -128.411948159 -128.411948159 Force two-norm initial, final = 0.047793 1.89045e-10 Force max component initial, final = 0.0460089 1.25633e-10 Final line search alpha, max atom move = 1 1.25633e-10 Iterations, force evaluations = 824 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2797 | 1.2797 | 1.2797 | 0.0 | 82.23 Neigh | 0.0098867 | 0.0098867 | 0.0098867 | 0.0 | 0.64 Comm | 0.050061 | 0.050061 | 0.050061 | 0.0 | 3.22 Output | 0.00021982 | 0.00021982 | 0.00021982 | 0.0 | 0.01 Modify | 0.0010631 | 0.0010631 | 0.0010631 | 0.0 | 0.07 Other | | 0.2154 | | | 13.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48199 ave 48199 max 48199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48199 Ave neighs/atom = 415.509 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1631425 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1631425 -128.42358 -128.42358 -22.16693 6.5380832 0.15870821 -73.197581 -128.42358 0 1631500 -128.4238 -128.4238 0.031138573 0.10605545 -0.60330185 0.59066212 -128.4238 0 1631600 -128.42381 -128.42381 0.16811745 -1.8677117 0.34405671 2.0280074 -128.42381 0 1631700 -128.42381 -128.42381 -0.021861164 -0.015558973 0.060885374 -0.11090989 -128.42381 0 1631800 -128.42381 -128.42381 0.0019081324 0.0018991576 0.0019916784 0.0018335611 -128.42381 0 1631900 -128.42381 -128.42381 -9.8290724e-06 2.9149818e-06 -2.3668841e-05 -8.7333583e-06 -128.42381 0 1632000 -128.42381 -128.42381 -1.4479781e-09 1.4256542e-08 1.383158e-08 -3.2432056e-08 -128.42381 0 1632100 -128.42381 -128.42381 -1.042703e-08 3.4710602e-08 -6.4562065e-08 -1.4296262e-09 -128.42381 0 1632162 -128.42381 -128.42381 -2.3521908e-09 -2.9387329e-09 -2.7225162e-09 -1.3953233e-09 -128.42381 0 Loop time of 1.50873 on 1 procs for 737 steps with 116 atoms 81.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.423582063 -128.423807592 -128.423807592 Force two-norm initial, final = 0.210302 1.52702e-11 Force max component initial, final = 0.205584 8.25296e-12 Final line search alpha, max atom move = 1 8.25296e-12 Iterations, force evaluations = 737 1474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2163 | 1.2163 | 1.2163 | 0.0 | 80.62 Neigh | 0.075727 | 0.075727 | 0.075727 | 0.0 | 5.02 Comm | 0.066543 | 0.066543 | 0.066543 | 0.0 | 4.41 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.01 Modify | 0.0017431 | 0.0017431 | 0.0017431 | 0.0 | 0.12 Other | | 0.1482 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48199 ave 48199 max 48199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48199 Ave neighs/atom = 415.509 Neighbor list builds = 66 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1632162 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1632162 -128.44427 -128.44427 -38.430719 13.803755 -0.93378303 -128.16213 -128.44427 0 1632200 -128.44492 -128.44492 1.9242725 -3.5496533 12.581446 -3.2589752 -128.44492 0 1632300 -128.44497 -128.44497 0.33821569 -0.42888711 0.35572865 1.0878055 -128.44497 0 1632400 -128.44497 -128.44497 -0.082433143 0.044910431 0.19644719 -0.48865705 -128.44497 0 1632500 -128.44497 -128.44497 -0.011657181 -0.018254511 0.0021516581 -0.018868689 -128.44497 0 1632587 -128.44497 -128.44497 0.0084822245 0.0012567961 0.0079110323 0.016278845 -128.44497 0 Loop time of 0.82715 on 1 procs for 425 steps with 116 atoms 82.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.444268346 -128.444969804 -128.444969804 Force two-norm initial, final = 0.368878 5.14839e-05 Force max component initial, final = 0.359925 4.57169e-05 Final line search alpha, max atom move = 1 4.57169e-05 Iterations, force evaluations = 425 850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64748 | 0.64748 | 0.64748 | 0.0 | 78.28 Neigh | 0.07175 | 0.07175 | 0.07175 | 0.0 | 8.67 Comm | 0.027025 | 0.027025 | 0.027025 | 0.0 | 3.27 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.01 Modify | 0.00049686 | 0.00049686 | 0.00049686 | 0.0 | 0.06 Other | | 0.08031 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48199 ave 48199 max 48199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48199 Ave neighs/atom = 415.509 Neighbor list builds = 70 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1632587 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1632587 -128.47426 -128.47426 -58.234957 14.752408 -5.6570772 -183.8002 -128.47426 0 1632600 -128.47544 -128.47544 5.383962 5.7367534 5.3154073 5.0997252 -128.47544 0 1632700 -128.47571 -128.47571 -0.58969654 -0.38688551 -0.91222847 -0.46997564 -128.47571 0 1632800 -128.47572 -128.47572 -1.2569564 -0.84969219 -1.1543424 -1.7668347 -128.47572 0 1632900 -128.47572 -128.47572 0.054434705 0.0088508033 0.12180874 0.03264457 -128.47572 0 1633000 -128.47572 -128.47572 0.05417642 -0.04482792 0.13605353 0.071303647 -128.47572 0 1633100 -128.47572 -128.47572 0.00012759854 0.00029235427 -0.00041921451 0.00050965586 -128.47572 0 1633200 -128.47572 -128.47572 2.6585552e-05 5.3096939e-05 -2.2006469e-05 4.8666186e-05 -128.47572 0 1633300 -128.47572 -128.47572 4.0479108e-09 8.3718257e-07 8.2447718e-07 -1.649516e-06 -128.47572 0 1633400 -128.47572 -128.47572 -5.0194655e-09 7.2139413e-08 -2.1316613e-08 -6.5881196e-08 -128.47572 0 1633480 -128.47572 -128.47572 1.5777813e-09 9.9481665e-09 -1.1160392e-08 5.9455696e-09 -128.47572 0 Loop time of 2.24902 on 1 procs for 893 steps with 116 atoms 64.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.47425937 -128.47572178 -128.47572178 Force two-norm initial, final = 0.527825 4.5371e-11 Force max component initial, final = 0.516095 3.13309e-11 Final line search alpha, max atom move = 1 3.13309e-11 Iterations, force evaluations = 893 1786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8507 | 1.8507 | 1.8507 | 0.0 | 82.29 Neigh | 0.11342 | 0.11342 | 0.11342 | 0.0 | 5.04 Comm | 0.089322 | 0.089322 | 0.089322 | 0.0 | 3.97 Output | 0.00024128 | 0.00024128 | 0.00024128 | 0.0 | 0.01 Modify | 0.0010796 | 0.0010796 | 0.0010796 | 0.0 | 0.05 Other | | 0.1942 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48231 ave 48231 max 48231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48231 Ave neighs/atom = 415.784 Neighbor list builds = 97 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1633480 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1633480 -128.51391 -128.51391 -74.597478 19.117573 -5.9866737 -236.92333 -128.51391 0 1633500 -128.51603 -128.51603 -1.6575477 -2.9557988 7.3252008 -9.3420452 -128.51603 0 1633600 -128.51638 -128.51638 1.2661899 -0.5467652 -1.327601 5.6729359 -128.51638 0 1633700 -128.51639 -128.51639 -0.044260524 -0.078519802 -0.081645391 0.027383622 -128.51639 0 1633800 -128.51639 -128.51639 0.079017871 -0.020208474 0.044313035 0.21294905 -128.51639 0 1633900 -128.51639 -128.51639 0.0033213033 -0.019194343 0.014182219 0.014976034 -128.51639 0 1634000 -128.51639 -128.51639 9.3199533e-05 -0.00061553778 0.00066319562 0.00023194076 -128.51639 0 1634100 -128.51639 -128.51639 9.9771687e-06 1.2329818e-05 5.4120895e-06 1.2189599e-05 -128.51639 0 1634200 -128.51639 -128.51639 7.0758117e-09 2.1811197e-08 -1.1096841e-08 1.0513079e-08 -128.51639 0 1634292 -128.51639 -128.51639 3.7663069e-09 6.4673108e-09 8.6098357e-09 -3.7782258e-09 -128.51639 0 Loop time of 1.92541 on 1 procs for 812 steps with 116 atoms 67.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.51391147 -128.516392949 -128.516392949 Force two-norm initial, final = 0.680288 6.58601e-11 Force max component initial, final = 0.665105 2.41635e-11 Final line search alpha, max atom move = 1 2.41635e-11 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4931 | 1.4931 | 1.4931 | 0.0 | 77.54 Neigh | 0.17286 | 0.17286 | 0.17286 | 0.0 | 8.98 Comm | 0.067011 | 0.067011 | 0.067011 | 0.0 | 3.48 Output | 0.00021458 | 0.00021458 | 0.00021458 | 0.0 | 0.01 Modify | 0.0010064 | 0.0010064 | 0.0010064 | 0.0 | 0.05 Other | | 0.1913 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48319 ave 48319 max 48319 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48319 Ave neighs/atom = 416.543 Neighbor list builds = 115 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1634292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1634292 -128.56361 -128.56361 -92.294113 20.482979 -8.2413411 -289.12398 -128.56361 0 1634300 -128.56611 -128.56611 7.314228 -6.1679812 -5.2413387 33.352004 -128.56611 0 1634400 -128.56735 -128.56735 -1.646912 -0.16450302 -2.9202218 -1.8560112 -128.56735 0 1634500 -128.56738 -128.56738 0.10623099 1.2007004 -1.7913228 0.90931538 -128.56738 0 1634600 -128.56738 -128.56738 -0.092429949 0.026160684 -0.0028405711 -0.30060996 -128.56738 0 1634700 -128.56738 -128.56738 -0.025362397 -0.013006985 -0.030220232 -0.032859972 -128.56738 0 1634800 -128.56738 -128.56738 0.013334597 0.014533614 0.017115434 0.0083547424 -128.56738 0 1634900 -128.56738 -128.56738 5.85637e-06 0.0004053436 -0.00014709776 -0.00024067672 -128.56738 0 1635000 -128.56738 -128.56738 -1.631348e-05 -0.00044966552 9.9046537e-05 0.00030167854 -128.56738 0 1635100 -128.56738 -128.56738 4.4795205e-09 -8.1832256e-09 1.817573e-08 3.4460573e-09 -128.56738 0 1635164 -128.56738 -128.56738 1.6348523e-09 1.957126e-09 1.9053407e-09 1.0420903e-09 -128.56738 0 Loop time of 1.80518 on 1 procs for 872 steps with 116 atoms 76.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.563610127 -128.567381313 -128.567381313 Force two-norm initial, final = 0.829593 9.38545e-12 Force max component initial, final = 0.811402 5.49026e-12 Final line search alpha, max atom move = 1 5.49026e-12 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3523 | 1.3523 | 1.3523 | 0.0 | 74.91 Neigh | 0.18442 | 0.18442 | 0.18442 | 0.0 | 10.22 Comm | 0.065855 | 0.065855 | 0.065855 | 0.0 | 3.65 Output | 0.00024319 | 0.00024319 | 0.00024319 | 0.0 | 0.01 Modify | 0.0010653 | 0.0010653 | 0.0010653 | 0.0 | 0.06 Other | | 0.2013 | | | 11.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48343 ave 48343 max 48343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48343 Ave neighs/atom = 416.75 Neighbor list builds = 111 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1635164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1635164 -128.62371 -128.62371 -107.41004 22.041953 -7.9887635 -336.28332 -128.62371 0 1635200 -128.62859 -128.62859 -2.1951173 -15.933827 2.7214603 6.6270146 -128.62859 0 1635300 -128.62896 -128.62896 1.6070717 -0.11984266 1.1769491 3.7641087 -128.62896 0 1635400 -128.62897 -128.62897 0.018545717 0.032792044 0.020483436 0.0023616707 -128.62897 0 1635500 -128.62897 -128.62897 -0.021918041 -0.02441753 -0.017404571 -0.023932022 -128.62897 0 1635600 -128.62897 -128.62897 0.025384211 0.10165645 -0.021309688 -0.0041941345 -128.62897 0 1635700 -128.62897 -128.62897 0.0047778163 -0.0041674836 0.017826379 0.00067455354 -128.62897 0 1635800 -128.62897 -128.62897 -0.0006941724 0.0091956801 -0.0067510564 -0.0045271409 -128.62897 0 1635900 -128.62897 -128.62897 0.0006379214 0.0010824617 0.0020688253 -0.0012375228 -128.62897 0 1636000 -128.62897 -128.62897 0.00017960288 0.00049953858 -7.115125e-05 0.00011042131 -128.62897 0 1636100 -128.62897 -128.62897 6.4242862e-07 4.0513827e-07 4.1916348e-07 1.1029841e-06 -128.62897 0 1636195 -128.62897 -128.62897 7.8720672e-10 1.3468485e-09 -4.545569e-10 1.4693285e-09 -128.62897 0 Loop time of 2.88558 on 1 procs for 1031 steps with 116 atoms 56.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.62371315 -128.628971843 -128.628971843 Force two-norm initial, final = 0.964647 1.12062e-11 Force max component initial, final = 0.943402 4.12206e-12 Final line search alpha, max atom move = 1 4.12206e-12 Iterations, force evaluations = 1031 2062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3643 | 2.3643 | 2.3643 | 0.0 | 81.94 Neigh | 0.11756 | 0.11756 | 0.11756 | 0.0 | 4.07 Comm | 0.08219 | 0.08219 | 0.08219 | 0.0 | 2.85 Output | 0.00025392 | 0.00025392 | 0.00025392 | 0.0 | 0.01 Modify | 0.0012228 | 0.0012228 | 0.0012228 | 0.0 | 0.04 Other | | 0.32 | | | 11.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48335 ave 48335 max 48335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48335 Ave neighs/atom = 416.681 Neighbor list builds = 102 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1636195 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1636195 -128.69419 -128.69419 -124.54086 18.070202 -8.6693397 -383.02344 -128.69419 0 1636200 -128.69871 -128.69871 -42.53086 25.20195 28.380238 -181.17477 -128.69871 0 1636300 -128.70103 -128.70103 0.39922129 -0.12710524 3.5424266 -2.2176575 -128.70103 0 1636400 -128.70112 -128.70112 1.0831146 6.4254796 -2.8337235 -0.34241223 -128.70112 0 1636500 -128.70113 -128.70113 -0.14657013 -0.105483 0.20353633 -0.53776373 -128.70113 0 1636600 -128.70113 -128.70113 0.079081747 0.1080824 0.10244177 0.026721066 -128.70113 0 1636700 -128.70113 -128.70113 0.035517297 0.1099039 0.076975458 -0.08032747 -128.70113 0 1636744 -128.70113 -128.70113 0.0002954738 0.0034317362 0.0030358001 -0.0055811149 -128.70113 0 Loop time of 1.07304 on 1 procs for 549 steps with 116 atoms 88.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.694187385 -128.701134579 -128.701134579 Force two-norm initial, final = 1.09738 2.80568e-05 Force max component initial, final = 1.07407 1.56507e-05 Final line search alpha, max atom move = 1 1.56507e-05 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71626 | 0.71626 | 0.71626 | 0.0 | 66.75 Neigh | 0.19109 | 0.19109 | 0.19109 | 0.0 | 17.81 Comm | 0.039752 | 0.039752 | 0.039752 | 0.0 | 3.70 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.01 Modify | 0.0005765 | 0.0005765 | 0.0005765 | 0.0 | 0.05 Other | | 0.1252 | | | 11.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48360 ave 48360 max 48360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48360 Ave neighs/atom = 416.897 Neighbor list builds = 200 Dangerous builds = 133 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1636744 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1636744 -128.77451 -128.77451 -137.90876 14.247206 -6.3859268 -421.58757 -128.77451 0 1636800 -128.78255 -128.78255 -5.0007864 -5.4283461 -1.610459 -7.963554 -128.78255 0 1636900 -128.78306 -128.78306 0.79018433 0.94568798 1.9451382 -0.52027319 -128.78306 0 1637000 -128.78309 -128.78309 -0.13600188 -0.13823168 -0.32708149 0.057307544 -128.78309 0 1637100 -128.78309 -128.78309 0.0014155022 0.0069181714 0.0081975142 -0.010869179 -128.78309 0 1637200 -128.78309 -128.78309 0.0031753606 -0.0030024645 0.0059928987 0.0065356478 -128.78309 0 1637300 -128.78309 -128.78309 0.0002363062 7.6082973e-06 -0.00020517607 0.00090648639 -128.78309 0 1637354 -128.78309 -128.78309 9.0538422e-06 -1.7629121e-05 4.6589722e-05 -1.7990751e-06 -128.78309 0 Loop time of 1.10433 on 1 procs for 610 steps with 116 atoms 88.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.774511807 -128.783089539 -128.783089539 Force two-norm initial, final = 1.20691 3.63809e-07 Force max component initial, final = 1.18162 1.3052e-07 Final line search alpha, max atom move = 1 1.3052e-07 Iterations, force evaluations = 610 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.759 | 0.759 | 0.759 | 0.0 | 68.73 Neigh | 0.1823 | 0.1823 | 0.1823 | 0.0 | 16.51 Comm | 0.040653 | 0.040653 | 0.040653 | 0.0 | 3.68 Output | 0.00015569 | 0.00015569 | 0.00015569 | 0.0 | 0.01 Modify | 0.00063992 | 0.00063992 | 0.00063992 | 0.0 | 0.06 Other | | 0.1216 | | | 11.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48403 ave 48403 max 48403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48403 Ave neighs/atom = 417.267 Neighbor list builds = 156 Dangerous builds = 107 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1637354 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1637354 -128.86268 -128.86268 -146.56885 7.4636622 -4.2594428 -442.91078 -128.86268 0 1637400 -128.87172 -128.87172 -21.37106 -26.283376 -4.3246677 -33.505136 -128.87172 0 1637500 -128.87234 -128.87234 -1.2267739 4.0402941 -7.3613769 -0.35923877 -128.87234 0 1637600 -128.8724 -128.8724 -0.35103354 -2.1174009 -0.13267621 1.1969765 -128.8724 0 1637700 -128.87241 -128.87241 0.015434538 0.013675342 0.035773053 -0.003144781 -128.87241 0 1637800 -128.87241 -128.87241 -0.0046192673 -0.007063328 -0.014360402 0.0075659279 -128.87241 0 1637900 -128.87241 -128.87241 -0.034079165 0.037353984 -0.026313775 -0.1132777 -128.87241 0 1638000 -128.87241 -128.87241 -0.0017872682 0.0034101349 -0.0029358568 -0.0058360828 -128.87241 0 1638100 -128.87241 -128.87241 -0.0018092873 0.00094855364 -0.008237674 0.0018612585 -128.87241 0 1638200 -128.87241 -128.87241 -0.00037553066 -0.00028209421 -0.00027663786 -0.00056785992 -128.87241 0 1638226 -128.87241 -128.87241 -3.6884564e-05 -0.00011582724 -1.2943743e-05 1.8117294e-05 -128.87241 0 Loop time of 2.33318 on 1 procs for 872 steps with 116 atoms 57.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.862684783 -128.872405882 -128.872405882 Force two-norm initial, final = 1.26768 3.3182e-07 Force max component initial, final = 1.24073 3.24252e-07 Final line search alpha, max atom move = 1 3.24252e-07 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8052 | 1.8052 | 1.8052 | 0.0 | 77.37 Neigh | 0.20824 | 0.20824 | 0.20824 | 0.0 | 8.93 Comm | 0.067234 | 0.067234 | 0.067234 | 0.0 | 2.88 Output | 0.00021386 | 0.00021386 | 0.00021386 | 0.0 | 0.01 Modify | 0.00096726 | 0.00096726 | 0.00096726 | 0.0 | 0.04 Other | | 0.2514 | | | 10.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48427 ave 48427 max 48427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48427 Ave neighs/atom = 417.474 Neighbor list builds = 193 Dangerous builds = 127 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1638226 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1638226 -128.95446 -128.95446 -149.22555 -4.6809328 0.89771964 -443.89344 -128.95446 0 1638300 -128.96392 -128.96392 11.954629 90.817669 4.0122856 -58.966067 -128.96392 0 1638400 -128.96436 -128.96436 -1.5040645 3.1783366 -12.59877 4.9082396 -128.96436 0 1638500 -128.96438 -128.96438 -1.202394 -1.2354901 -2.8562842 0.48459229 -128.96438 0 1638600 -128.96439 -128.96439 -0.06476516 -0.094346028 -0.040442951 -0.0595065 -128.96439 0 1638700 -128.96439 -128.96439 -0.053464397 -0.17267715 -0.19641836 0.20870233 -128.96439 0 1638777 -128.96439 -128.96439 0.0048880189 0.013987474 -0.00083526333 0.0015118456 -128.96439 0 Loop time of 1.99905 on 1 procs for 551 steps with 116 atoms 49.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.95445604 -128.964386683 -128.964386683 Force two-norm initial, final = 1.27045 3.9677e-05 Force max component initial, final = 1.2428 3.91358e-05 Final line search alpha, max atom move = 1 3.91358e-05 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2931 | 1.2931 | 1.2931 | 0.0 | 64.68 Neigh | 0.49121 | 0.49121 | 0.49121 | 0.0 | 24.57 Comm | 0.048244 | 0.048244 | 0.048244 | 0.0 | 2.41 Output | 0.00011158 | 0.00011158 | 0.00011158 | 0.0 | 0.01 Modify | 0.00060582 | 0.00060582 | 0.00060582 | 0.0 | 0.03 Other | | 0.1658 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48451 ave 48451 max 48451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48451 Ave neighs/atom = 417.681 Neighbor list builds = 227 Dangerous builds = 161 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1638777 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1638777 -129.04248 -129.04248 -141.13726 -21.736912 9.8253077 -411.50019 -129.04248 0 1638800 -129.05004 -129.05004 -151.98042 -194.89531 -188.78378 -72.262177 -129.05004 0 1638900 -129.05105 -129.05105 9.7366475 8.8565023 18.831412 1.5220278 -129.05105 0 1639000 -129.05109 -129.05109 0.74989826 0.085269254 0.77581267 1.3886129 -129.05109 0 1639100 -129.05109 -129.05109 -0.12071514 0.41602339 -1.0275892 0.2494204 -129.05109 0 1639200 -129.05109 -129.05109 0.091509721 0.09022315 0.18612024 -0.0018142256 -129.05109 0 1639300 -129.05109 -129.05109 0.027680762 0.15309898 -0.054427655 -0.015629043 -129.05109 0 1639400 -129.05109 -129.05109 0.017626708 0.03162713 0.038555657 -0.017302664 -129.05109 0 1639500 -129.05109 -129.05109 -0.070004844 -0.14384802 0.055261275 -0.12142779 -129.05109 0 1639600 -129.05109 -129.05109 -0.0079390278 -0.0085873232 -0.0061391634 -0.009090597 -129.05109 0 1639700 -129.05109 -129.05109 -3.876534e-05 -4.4516122e-05 -3.0118e-05 -4.1661897e-05 -129.05109 0 1639800 -129.05109 -129.05109 -3.1954283e-07 -4.2103362e-08 -4.671837e-07 -4.4934142e-07 -129.05109 0 1639900 -129.05109 -129.05109 1.7282818e-09 7.9898579e-09 2.0851847e-08 -2.365686e-08 -129.05109 0 1639948 -129.05109 -129.05109 3.4631982e-09 2.4436852e-09 4.2010515e-09 3.7448579e-09 -129.05109 0 Loop time of 3.64677 on 1 procs for 1171 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.042479207 -129.051092479 -129.051092479 Force two-norm initial, final = 1.17963 2.44552e-11 Force max component initial, final = 1.15148 1.17501e-11 Final line search alpha, max atom move = 1 1.17501e-11 Iterations, force evaluations = 1171 2342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7461 | 2.7461 | 2.7461 | 0.0 | 75.30 Neigh | 0.34917 | 0.34917 | 0.34917 | 0.0 | 9.57 Comm | 0.081593 | 0.081593 | 0.081593 | 0.0 | 2.24 Output | 0.00034714 | 0.00034714 | 0.00034714 | 0.0 | 0.01 Modify | 0.015534 | 0.015534 | 0.015534 | 0.0 | 0.43 Other | | 0.454 | | | 12.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48489 ave 48489 max 48489 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48489 Ave neighs/atom = 418.009 Neighbor list builds = 186 Dangerous builds = 139 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1639948 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1639948 -129.11584 -129.11584 -117.1859 -42.042739 22.497315 -332.01226 -129.11584 0 1640000 -129.12115 -129.12115 -19.608052 -39.917208 -3.9907141 -14.916234 -129.12115 0 1640100 -129.12141 -129.12141 -1.5364748 2.5901835 -2.2568584 -4.9427495 -129.12141 0 1640200 -129.12141 -129.12141 -0.025574522 -0.040923944 0.071452874 -0.1072525 -129.12141 0 1640300 -129.12141 -129.12141 0.1721621 0.29146478 0.2290083 -0.0039867936 -129.12141 0 1640400 -129.12141 -129.12141 0.0010658471 0.0031724516 0.00033563969 -0.00031054984 -129.12141 0 1640500 -129.12141 -129.12141 0.021264296 0.02871835 0.013260811 0.021813726 -129.12141 0 1640600 -129.12141 -129.12141 0.00025184105 0.0069683823 0.0034975287 -0.0097103878 -129.12141 0 1640700 -129.12141 -129.12141 -1.6225578e-05 -8.8827104e-06 -2.496298e-05 -1.4831045e-05 -129.12141 0 1640715 -129.12141 -129.12141 1.3207587e-05 -0.00030775997 0.00031967101 2.7711719e-05 -129.12141 0 Loop time of 2.40436 on 1 procs for 767 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.115839293 -129.121414085 -129.121414085 Force two-norm initial, final = 0.959718 1.24796e-06 Force max component initial, final = 0.928603 8.93721e-07 Final line search alpha, max atom move = 1 8.93721e-07 Iterations, force evaluations = 767 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8221 | 1.8221 | 1.8221 | 0.0 | 75.79 Neigh | 0.33183 | 0.33183 | 0.33183 | 0.0 | 13.80 Comm | 0.083569 | 0.083569 | 0.083569 | 0.0 | 3.48 Output | 0.00021291 | 0.00021291 | 0.00021291 | 0.0 | 0.01 Modify | 0.00082755 | 0.00082755 | 0.00082755 | 0.0 | 0.03 Other | | 0.1658 | | | 6.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48484 ave 48484 max 48484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48484 Ave neighs/atom = 417.966 Neighbor list builds = 142 Dangerous builds = 103 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1640715 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1640715 -129.16182 -129.16182 -71.35913 -57.265096 43.8017 -200.61399 -129.16182 0 1640800 -129.16381 -129.16381 -7.9075538 -12.553715 -16.015548 4.8466016 -129.16381 0 1640900 -129.16383 -129.16383 -0.3415446 -0.82442221 -0.29189554 0.091683951 -129.16383 0 1641000 -129.16383 -129.16383 0.27957324 0.51597098 -0.050232793 0.37298152 -129.16383 0 1641100 -129.16383 -129.16383 0.040333379 0.017228507 0.040094235 0.063677396 -129.16383 0 1641200 -129.16383 -129.16383 -0.0023686461 0.00022571117 -0.0062023939 -0.0011292556 -129.16383 0 1641300 -129.16383 -129.16383 1.2515717e-05 -9.4028473e-05 6.1670857e-05 6.9904766e-05 -129.16383 0 1641400 -129.16383 -129.16383 4.7146992e-07 7.7927695e-08 3.1543443e-08 1.3049386e-06 -129.16383 0 1641481 -129.16383 -129.16383 4.0902046e-09 1.2556916e-08 1.3089165e-09 -1.5952186e-09 -129.16383 0 Loop time of 2.33993 on 1 procs for 766 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.16181732 -129.163832772 -129.163832772 Force two-norm initial, final = 0.608858 5.37327e-11 Force max component initial, final = 0.560884 3.51007e-11 Final line search alpha, max atom move = 1 3.51007e-11 Iterations, force evaluations = 766 1532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8047 | 1.8047 | 1.8047 | 0.0 | 77.13 Neigh | 0.19675 | 0.19675 | 0.19675 | 0.0 | 8.41 Comm | 0.083962 | 0.083962 | 0.083962 | 0.0 | 3.59 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.01 Modify | 0.00086403 | 0.00086403 | 0.00086403 | 0.0 | 0.04 Other | | 0.2535 | | | 10.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48484 ave 48484 max 48484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48484 Ave neighs/atom = 417.966 Neighbor list builds = 116 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1641481 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1641481 -129.17216 -129.17216 -16.718476 -74.400332 63.229183 -38.984278 -129.17216 0 1641500 -129.17225 -129.17225 -0.51114296 -1.4351456 -1.0421036 0.9438203 -129.17225 0 1641600 -129.17226 -129.17226 0.088894989 0.11758302 -0.029209696 0.17831165 -129.17226 0 1641700 -129.17226 -129.17226 -0.0048391192 -0.064992065 -0.096117059 0.14659177 -129.17226 0 1641800 -129.17226 -129.17226 0.07398937 0.031992747 0.068043313 0.12193205 -129.17226 0 1641900 -129.17226 -129.17226 -0.00049331618 -0.0032630552 -0.0016385297 0.0034216364 -129.17226 0 1642000 -129.17226 -129.17226 -2.9320331e-06 -8.0412208e-06 -1.2776916e-05 1.2022038e-05 -129.17226 0 1642100 -129.17226 -129.17226 -2.6757713e-07 7.4578019e-07 -1.6666711e-07 -1.3818445e-06 -129.17226 0 1642200 -129.17226 -129.17226 7.1586088e-09 4.2304962e-09 1.1138847e-08 6.1064835e-09 -129.17226 0 1642204 -129.17226 -129.17226 -2.5453697e-09 -3.4385952e-09 -2.7574532e-09 -1.4400608e-09 -129.17226 0 Loop time of 2.07323 on 1 procs for 723 steps with 116 atoms 49.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.172163716 -129.172261231 -129.172261231 Force two-norm initial, final = 0.294861 2.65949e-11 Force max component initial, final = 0.207966 9.61252e-12 Final line search alpha, max atom move = 1 9.61252e-12 Iterations, force evaluations = 723 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6339 | 1.6339 | 1.6339 | 0.0 | 78.81 Neigh | 0.11131 | 0.11131 | 0.11131 | 0.0 | 5.37 Comm | 0.092141 | 0.092141 | 0.092141 | 0.0 | 4.44 Output | 0.00019145 | 0.00019145 | 0.00019145 | 0.0 | 0.01 Modify | 0.00083399 | 0.00083399 | 0.00083399 | 0.0 | 0.04 Other | | 0.2348 | | | 11.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48492 ave 48492 max 48492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48492 Ave neighs/atom = 418.034 Neighbor list builds = 42 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1642204 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1642204 -129.14873 -129.14873 38.10748 -81.355231 77.565656 118.11201 -129.14873 0 1642300 -129.14941 -129.14941 0.64750985 1.0709849 0.98566111 -0.11411647 -129.14941 0 1642400 -129.14942 -129.14942 0.066229054 -0.0079293758 0.073245184 0.13337135 -129.14942 0 1642500 -129.14942 -129.14942 -0.00020977 -0.00037570993 0.00094109802 -0.0011946981 -129.14942 0 1642600 -129.14942 -129.14942 3.2497436e-06 4.8688813e-06 4.8206481e-06 5.9701576e-08 -129.14942 0 1642700 -129.14942 -129.14942 5.6146846e-08 4.641021e-08 4.5053897e-08 7.6976431e-08 -129.14942 0 1642765 -129.14942 -129.14942 -1.2520757e-09 -3.9182991e-09 -7.6515649e-10 9.2722841e-10 -129.14942 0 Loop time of 1.6264 on 1 procs for 561 steps with 116 atoms 51.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.148732181 -129.149417814 -129.149417814 Force two-norm initial, final = 0.461777 1.52756e-11 Force max component initial, final = 0.330134 1.09553e-11 Final line search alpha, max atom move = 1 1.09553e-11 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2242 | 1.2242 | 1.2242 | 0.0 | 75.27 Neigh | 0.18961 | 0.18961 | 0.18961 | 0.0 | 11.66 Comm | 0.032589 | 0.032589 | 0.032589 | 0.0 | 2.00 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.01 Modify | 0.00063109 | 0.00063109 | 0.00063109 | 0.0 | 0.04 Other | | 0.1792 | | | 11.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48476 ave 48476 max 48476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48476 Ave neighs/atom = 417.897 Neighbor list builds = 70 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1642765 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1642765 -129.10251 -129.10251 81.939978 -76.660674 85.068918 237.41169 -129.10251 0 1642800 -129.10477 -129.10477 -2.0006914 -18.071597 -27.905582 39.975105 -129.10477 0 1642900 -129.10499 -129.10499 -0.75488044 -3.7500898 -1.0784836 2.563932 -129.10499 0 1643000 -129.10499 -129.10499 0.041129037 -0.17949464 0.14393826 0.1589435 -129.10499 0 1643100 -129.10499 -129.10499 0.0023544257 -0.15800626 0.11448875 0.05058078 -129.10499 0 1643200 -129.10499 -129.10499 0.0099815077 0.011715502 0.012755693 0.0054733276 -129.10499 0 1643300 -129.10499 -129.10499 -8.3238762e-05 0.00048249444 -0.00010765655 -0.00062455417 -129.10499 0 1643332 -129.10499 -129.10499 -0.0034142238 -0.0016944945 -0.0056678496 -0.0028803273 -129.10499 0 Loop time of 1.72796 on 1 procs for 567 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.102507754 -129.104992332 -129.104992332 Force two-norm initial, final = 0.751351 1.84611e-05 Force max component initial, final = 0.66366 1.58454e-05 Final line search alpha, max atom move = 1 1.58454e-05 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3276 | 1.3276 | 1.3276 | 0.0 | 76.83 Neigh | 0.18047 | 0.18047 | 0.18047 | 0.0 | 10.44 Comm | 0.050172 | 0.050172 | 0.050172 | 0.0 | 2.90 Output | 0.00015044 | 0.00015044 | 0.00015044 | 0.0 | 0.01 Modify | 0.00062537 | 0.00062537 | 0.00062537 | 0.0 | 0.04 Other | | 0.1689 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48456 ave 48456 max 48456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48456 Ave neighs/atom = 417.724 Neighbor list builds = 106 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1643332 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1643332 -129.1506 -129.1506 -81.773984 -15.490588 -0.58301975 -229.24834 -129.1506 0 1643400 -129.15313 -129.15313 1.5501775 0.74149826 -0.22643964 4.1354739 -129.15313 0 1643500 -129.1532 -129.1532 -0.21299408 -1.0408582 -0.23958839 0.6414643 -129.1532 0 1643600 -129.15321 -129.15321 0.74441672 0.96642294 0.11061233 1.1562149 -129.15321 0 1643700 -129.15321 -129.15321 0.015072362 -0.071786811 0.20342009 -0.086416195 -129.15321 0 1643800 -129.15321 -129.15321 -0.00044692835 0.0023654579 0.0040064763 -0.0077127192 -129.15321 0 1643839 -129.15321 -129.15321 0.00045264872 0.00064443793 0.0003743921 0.00033911612 -129.15321 0 Loop time of 1.72088 on 1 procs for 507 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.150597264 -129.153211594 -129.153211594 Force two-norm initial, final = 0.65777 3.25654e-06 Force max component initial, final = 0.640987 1.8014e-06 Final line search alpha, max atom move = 1 1.8014e-06 Iterations, force evaluations = 507 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1861 | 1.1861 | 1.1861 | 0.0 | 68.93 Neigh | 0.32752 | 0.32752 | 0.32752 | 0.0 | 19.03 Comm | 0.073539 | 0.073539 | 0.073539 | 0.0 | 4.27 Output | 0.0001204 | 0.0001204 | 0.0001204 | 0.0 | 0.01 Modify | 0.00057125 | 0.00057125 | 0.00057125 | 0.0 | 0.03 Other | | 0.133 | | | 7.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48520 ave 48520 max 48520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48520 Ave neighs/atom = 418.276 Neighbor list builds = 150 Dangerous builds = 113 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1643839 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1643839 -129.10017 -129.10017 95.340136 -79.36184 94.073769 271.30848 -129.10017 0 1643900 -129.10315 -129.10315 -2.8309353 -6.6797423 -3.5930947 1.780031 -129.10315 0 1644000 -129.10329 -129.10329 -0.49979962 -0.15263922 -1.5788985 0.23213888 -129.10329 0 1644100 -129.10329 -129.10329 0.10320438 0.19733301 0.1899794 -0.077699269 -129.10329 0 1644200 -129.10329 -129.10329 0.018224729 -0.04810038 0.076440752 0.026333814 -129.10329 0 1644253 -129.10329 -129.10329 0.00017938853 0.00046518919 -0.00023754169 0.00031051809 -129.10329 0 Loop time of 1.37076 on 1 procs for 414 steps with 116 atoms 49.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.100173329 -129.10329224 -129.10329224 Force two-norm initial, final = 0.849017 4.75815e-06 Force max component initial, final = 0.758394 1.30094e-06 Final line search alpha, max atom move = 1 1.30094e-06 Iterations, force evaluations = 414 828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96567 | 0.96567 | 0.96567 | 0.0 | 70.45 Neigh | 0.21357 | 0.21357 | 0.21357 | 0.0 | 15.58 Comm | 0.070897 | 0.070897 | 0.070897 | 0.0 | 5.17 Output | 9.3699e-05 | 9.3699e-05 | 9.3699e-05 | 0.0 | 0.01 Modify | 0.00045466 | 0.00045466 | 0.00045466 | 0.0 | 0.03 Other | | 0.1201 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48448 ave 48448 max 48448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48448 Ave neighs/atom = 417.655 Neighbor list builds = 112 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1644253 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1644253 -129.04592 -129.04592 101.94022 -69.986769 84.970329 290.83709 -129.04592 0 1644300 -129.04931 -129.04931 21.124448 39.010266 1.3544213 23.008656 -129.04931 0 1644400 -129.0495 -129.0495 2.5911219 6.7188676 -0.38036898 1.434867 -129.0495 0 1644500 -129.04951 -129.04951 0.051099962 0.16151191 0.1887011 -0.19691312 -129.04951 0 1644600 -129.04951 -129.04951 0.0034350775 0.18513664 0.23205988 -0.40689129 -129.04951 0 1644700 -129.04951 -129.04951 0.1353946 0.12249237 0.14296255 0.14072889 -129.04951 0 1644800 -129.04951 -129.04951 -0.024405786 -0.034106163 -0.021793168 -0.017318028 -129.04951 0 1644900 -129.04951 -129.04951 0.0019327036 0.010988673 0.0050579441 -0.010248506 -129.04951 0 1645000 -129.04951 -129.04951 -0.0027999346 0.00041828927 -0.0017453353 -0.0070727577 -129.04951 0 1645042 -129.04951 -129.04951 -0.012213584 -0.023533087 -0.0068570113 -0.0062506532 -129.04951 0 Loop time of 2.32969 on 1 procs for 789 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.045917352 -129.049505649 -129.049505649 Force two-norm initial, final = 0.887719 7.1274e-05 Force max component initial, final = 0.813198 6.58286e-05 Final line search alpha, max atom move = 1 6.58286e-05 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9012 | 1.9012 | 1.9012 | 0.0 | 81.61 Neigh | 0.17007 | 0.17007 | 0.17007 | 0.0 | 7.30 Comm | 0.046461 | 0.046461 | 0.046461 | 0.0 | 1.99 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.01 Modify | 0.00088811 | 0.00088811 | 0.00088811 | 0.0 | 0.04 Other | | 0.2109 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48440 ave 48440 max 48440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48440 Ave neighs/atom = 417.586 Neighbor list builds = 116 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1645042 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1645042 -128.99547 -128.99547 98.986164 -57.911493 73.794635 281.07535 -128.99547 0 1645100 -128.99853 -128.99853 -17.334506 -43.342482 -8.1707325 -0.49030397 -128.99853 0 1645200 -128.99869 -128.99869 18.218657 18.905765 8.9090319 26.841175 -128.99869 0 1645300 -128.99872 -128.99872 0.061368019 0.075440929 0.064871296 0.043791833 -128.99872 0 1645400 -128.99872 -128.99872 0.015038847 -0.010512698 0.065607445 -0.0099782078 -128.99872 0 1645500 -128.99872 -128.99872 -0.00050718597 0.0039081749 -0.015794746 0.010365013 -128.99872 0 1645600 -128.99872 -128.99872 -6.7843658e-05 -0.00046896617 5.5559288e-06 0.00025987927 -128.99872 0 1645700 -128.99872 -128.99872 -4.7568423e-06 -7.7513306e-07 -6.4120188e-06 -7.0833749e-06 -128.99872 0 1645712 -128.99872 -128.99872 -1.4841555e-07 -5.9934636e-06 1.1069322e-06 4.4412848e-06 -128.99872 0 Loop time of 2.15336 on 1 procs for 670 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.995473565 -128.998722545 -128.998722545 Force two-norm initial, final = 0.8459 2.13143e-08 Force max component initial, final = 0.786132 1.67695e-08 Final line search alpha, max atom move = 1 1.67695e-08 Iterations, force evaluations = 670 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5198 | 1.5198 | 1.5198 | 0.0 | 70.58 Neigh | 0.36572 | 0.36572 | 0.36572 | 0.0 | 16.98 Comm | 0.081455 | 0.081455 | 0.081455 | 0.0 | 3.78 Output | 0.00015759 | 0.00015759 | 0.00015759 | 0.0 | 0.01 Modify | 0.00071931 | 0.00071931 | 0.00071931 | 0.0 | 0.03 Other | | 0.1855 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48400 ave 48400 max 48400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48400 Ave neighs/atom = 417.241 Neighbor list builds = 162 Dangerous builds = 112 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1645712 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1645712 -128.95253 -128.95253 83.87327 -47.592167 59.239227 239.97275 -128.95253 0 1645800 -128.95488 -128.95488 18.63275 21.995499 18.837123 15.065628 -128.95488 0 1645900 -128.95494 -128.95494 1.4493403 0.3710564 1.5987531 2.3782114 -128.95494 0 1646000 -128.95494 -128.95494 0.14478878 0.45600747 -0.32395291 0.30231177 -128.95494 0 1646100 -128.95494 -128.95494 0.20815602 0.36028495 0.070070434 0.19411269 -128.95494 0 1646200 -128.95494 -128.95494 0.00281422 0.0037168179 0.00056908372 0.0041567585 -128.95494 0 1646300 -128.95494 -128.95494 8.6545707e-05 0.00026543446 0.0018785359 -0.0018843332 -128.95494 0 1646400 -128.95494 -128.95494 0.0055133594 0.0046747224 0.0047773523 0.0070880035 -128.95494 0 1646435 -128.95494 -128.95494 0.00085374178 -0.0065874327 0.0092560343 -0.00010737628 -128.95494 0 Loop time of 2.22604 on 1 procs for 723 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.952533477 -128.954941277 -128.954941277 Force two-norm initial, final = 0.719048 3.18325e-05 Force max component initial, final = 0.671366 2.59008e-05 Final line search alpha, max atom move = 1 2.59008e-05 Iterations, force evaluations = 723 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.662 | 1.662 | 1.662 | 0.0 | 74.66 Neigh | 0.24019 | 0.24019 | 0.24019 | 0.0 | 10.79 Comm | 0.10153 | 0.10153 | 0.10153 | 0.0 | 4.56 Output | 0.00015926 | 0.00015926 | 0.00015926 | 0.0 | 0.01 Modify | 0.00077176 | 0.00077176 | 0.00077176 | 0.0 | 0.03 Other | | 0.2214 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48400 ave 48400 max 48400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48400 Ave neighs/atom = 417.241 Neighbor list builds = 147 Dangerous builds = 103 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1646435 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1646435 -128.91892 -128.91892 67.888607 -33.249343 45.596414 191.31875 -128.91892 0 1646500 -128.92038 -128.92038 -4.6972645 -8.4362834 -2.4400413 -3.2154688 -128.92038 0 1646600 -128.92044 -128.92044 0.18206229 0.062218403 0.053405488 0.43056297 -128.92044 0 1646700 -128.92044 -128.92044 -0.24270678 -0.44751546 -0.16824197 -0.11236289 -128.92044 0 1646800 -128.92044 -128.92044 0.1692861 0.20878565 0.23553182 0.063540825 -128.92044 0 1646900 -128.92044 -128.92044 -0.050835419 0.052342608 0.087176575 -0.29202544 -128.92044 0 1647000 -128.92044 -128.92044 -0.081300916 0.081599899 -0.19388814 -0.1316145 -128.92044 0 1647100 -128.92044 -128.92044 -0.0026007732 0.0087910329 -0.053471545 0.036878192 -128.92044 0 1647200 -128.92044 -128.92044 -0.0027816441 -0.02295478 -0.050522074 0.065131922 -128.92044 0 1647300 -128.92044 -128.92044 -0.0039548992 -0.0027981324 -0.0040614077 -0.0050051574 -128.92044 0 1647400 -128.92044 -128.92044 -1.0019521e-06 4.7292632e-06 -1.5810911e-05 8.0757913e-06 -128.92044 0 1647500 -128.92044 -128.92044 4.1591148e-08 2.7680171e-07 -2.1698081e-07 6.4952549e-08 -128.92044 0 1647600 -128.92044 -128.92044 -1.6709476e-09 2.1559766e-09 -3.0359426e-10 -6.8652253e-09 -128.92044 0 1647616 -128.92044 -128.92044 2.1180336e-11 -1.5581197e-10 8.6612774e-10 -6.4677477e-10 -128.92044 0 Loop time of 3.3609 on 1 procs for 1181 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.918923027 -128.920440187 -128.920440187 Force two-norm initial, final = 0.569708 6.3787e-12 Force max component initial, final = 0.535382 2.42419e-12 Final line search alpha, max atom move = 1 2.42419e-12 Iterations, force evaluations = 1181 2362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.708 | 2.708 | 2.708 | 0.0 | 80.57 Neigh | 0.15158 | 0.15158 | 0.15158 | 0.0 | 4.51 Comm | 0.14773 | 0.14773 | 0.14773 | 0.0 | 4.40 Output | 0.00028014 | 0.00028014 | 0.00028014 | 0.0 | 0.01 Modify | 0.0012205 | 0.0012205 | 0.0012205 | 0.0 | 0.04 Other | | 0.3521 | | | 10.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48424 ave 48424 max 48424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48424 Ave neighs/atom = 417.448 Neighbor list builds = 98 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1647616 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1647616 -128.8956 -128.8956 46.299485 -24.337867 30.922365 132.31396 -128.8956 0 1647700 -128.89632 -128.89632 -2.4229781 -16.500359 7.7424114 1.4890136 -128.89632 0 1647800 -128.89634 -128.89634 0.13320019 0.15175076 0.1526455 0.095204293 -128.89634 0 1647900 -128.89634 -128.89634 -0.16195502 -0.089321283 -0.22550287 -0.17104091 -128.89634 0 1648000 -128.89634 -128.89634 0.035156893 0.032894315 -0.010139872 0.082716235 -128.89634 0 1648100 -128.89634 -128.89634 7.2837588e-05 6.9692417e-05 8.4872363e-05 6.3947983e-05 -128.89634 0 1648200 -128.89634 -128.89634 1.5830882e-07 4.4044284e-07 -2.1757869e-07 2.5206231e-07 -128.89634 0 1648300 -128.89634 -128.89634 1.2191557e-07 2.2922582e-07 -3.7906019e-09 1.4031149e-07 -128.89634 0 1648400 -128.89634 -128.89634 -3.0127082e-09 -1.9340327e-09 -1.2911847e-09 -5.8129071e-09 -128.89634 0 Loop time of 2.34829 on 1 procs for 784 steps with 116 atoms 49.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.895601327 -128.896341422 -128.896341422 Force two-norm initial, final = 0.39436 2.09554e-11 Force max component initial, final = 0.370341 1.62699e-11 Final line search alpha, max atom move = 1 1.62699e-11 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6664 | 1.6664 | 1.6664 | 0.0 | 70.96 Neigh | 0.18178 | 0.18178 | 0.18178 | 0.0 | 7.74 Comm | 0.12777 | 0.12777 | 0.12777 | 0.0 | 5.44 Output | 0.009589 | 0.009589 | 0.009589 | 0.0 | 0.41 Modify | 0.0008893 | 0.0008893 | 0.0008893 | 0.0 | 0.04 Other | | 0.3619 | | | 15.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48440 ave 48440 max 48440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48440 Ave neighs/atom = 417.586 Neighbor list builds = 100 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1648400 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1648400 -128.88295 -128.88295 24.64633 -13.819619 15.837254 71.921356 -128.88295 0 1648500 -128.88317 -128.88317 1.2759002 2.7840468 0.87138258 0.1722712 -128.88317 0 1648600 -128.88317 -128.88317 -0.1268194 -0.29257684 -0.19130692 0.10342556 -128.88317 0 1648700 -128.88317 -128.88317 -0.037982792 0.068465945 -0.17164006 -0.010774263 -128.88317 0 1648800 -128.88317 -128.88317 0.0048777189 0.0044531091 0.028321953 -0.018141906 -128.88317 0 1648900 -128.88317 -128.88317 0.012750053 0.016708445 0.012666639 0.0088750754 -128.88317 0 1649000 -128.88317 -128.88317 0.00018050513 -0.00028464593 0.00041990049 0.00040626083 -128.88317 0 1649100 -128.88317 -128.88317 4.2181287e-06 3.1864583e-05 -2.4212231e-05 5.0020349e-06 -128.88317 0 1649200 -128.88317 -128.88317 -7.7380946e-10 1.8043251e-10 -1.0205209e-09 -1.48134e-09 -128.88317 0 1649238 -128.88317 -128.88317 8.9724479e-09 1.0909068e-08 3.4793224e-09 1.2528953e-08 -128.88317 0 Loop time of 2.46332 on 1 procs for 838 steps with 116 atoms 49.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.882945794 -128.883168429 -128.883168429 Force two-norm initial, final = 0.214107 4.84076e-11 Force max component initial, final = 0.201334 3.50728e-11 Final line search alpha, max atom move = 1 3.50728e-11 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0831 | 2.0831 | 2.0831 | 0.0 | 84.57 Neigh | 0.12216 | 0.12216 | 0.12216 | 0.0 | 4.96 Comm | 0.069216 | 0.069216 | 0.069216 | 0.0 | 2.81 Output | 0.00022197 | 0.00022197 | 0.00022197 | 0.0 | 0.01 Modify | 0.00099397 | 0.00099397 | 0.00099397 | 0.0 | 0.04 Other | | 0.1876 | | | 7.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48440 ave 48440 max 48440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48440 Ave neighs/atom = 417.586 Neighbor list builds = 62 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1649238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1649238 -128.88105 -128.88105 4.1258105 -2.1431455 2.6688658 11.851711 -128.88105 0 1649300 -128.88105 -128.88105 0.98704241 0.64868969 1.3974065 0.91503106 -128.88105 0 1649400 -128.88105 -128.88105 -0.15118455 -0.28084335 -0.19594152 0.0232312 -128.88105 0 1649500 -128.88105 -128.88105 -0.012574334 0.067091969 -0.043965869 -0.0608491 -128.88105 0 1649600 -128.88105 -128.88105 0.0026877369 0.0015274489 -0.0067824798 0.013318242 -128.88105 0 1649700 -128.88105 -128.88105 0.0063701791 0.0016515291 0.0068450064 0.010614002 -128.88105 0 1649713 -128.88105 -128.88105 -0.00010355927 -0.00022901863 0.00014566055 -0.00022731973 -128.88105 0 Loop time of 1.27803 on 1 procs for 475 steps with 116 atoms 50.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.881046444 -128.881052711 -128.881052711 Force two-norm initial, final = 0.0352739 2.32553e-06 Force max component initial, final = 0.0331799 6.41167e-07 Final line search alpha, max atom move = 1 6.41167e-07 Iterations, force evaluations = 475 950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0348 | 1.0348 | 1.0348 | 0.0 | 80.97 Neigh | 0.011956 | 0.011956 | 0.011956 | 0.0 | 0.94 Comm | 0.044057 | 0.044057 | 0.044057 | 0.0 | 3.45 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.01 Modify | 0.00048971 | 0.00048971 | 0.00048971 | 0.0 | 0.04 Other | | 0.1866 | | | 14.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48437 ave 48437 max 48437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48437 Ave neighs/atom = 417.56 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1649713 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1649713 -128.88992 -128.88992 -17.077244 8.1303118 -10.761818 -48.600225 -128.88992 0 1649800 -128.89002 -128.89002 -1.9955151 -0.45603333 -2.1266592 -3.4038526 -128.89002 0 1649900 -128.89002 -128.89002 -0.15300485 -0.034692446 0.034090184 -0.4584123 -128.89002 0 1650000 -128.89002 -128.89002 -0.073360334 -0.14741684 -0.14469122 0.072027059 -128.89002 0 1650100 -128.89002 -128.89002 -0.17560857 -0.12346958 -0.16235549 -0.24100063 -128.89002 0 1650200 -128.89002 -128.89002 0.0065011668 0.0062566259 0.0076812416 0.0055656328 -128.89002 0 1650300 -128.89002 -128.89002 -0.00028147704 -0.00031350041 -0.00021496333 -0.0003159674 -128.89002 0 1650400 -128.89002 -128.89002 2.7277343e-05 1.2271825e-05 2.871401e-05 4.0846194e-05 -128.89002 0 1650500 -128.89002 -128.89002 -1.1226731e-08 -5.5261936e-08 2.3401725e-08 -1.8199812e-09 -128.89002 0 1650522 -128.89002 -128.89002 -4.332096e-08 -7.3892329e-08 -6.1087669e-08 5.0171178e-09 -128.89002 0 Loop time of 1.7334 on 1 procs for 809 steps with 116 atoms 68.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.889919487 -128.890018967 -128.890018967 Force two-norm initial, final = 0.14393 2.69358e-10 Force max component initial, final = 0.136062 2.06857e-10 Final line search alpha, max atom move = 1 2.06857e-10 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2952 | 1.2952 | 1.2952 | 0.0 | 74.72 Neigh | 0.15014 | 0.15014 | 0.15014 | 0.0 | 8.66 Comm | 0.064762 | 0.064762 | 0.064762 | 0.0 | 3.74 Output | 0.00019932 | 0.00019932 | 0.00019932 | 0.0 | 0.01 Modify | 0.00088739 | 0.00088739 | 0.00088739 | 0.0 | 0.05 Other | | 0.2222 | | | 12.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48461 ave 48461 max 48461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48461 Ave neighs/atom = 417.767 Neighbor list builds = 68 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1650522 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1650522 -128.90955 -128.90955 -33.788361 20.855421 -20.726509 -101.494 -128.90955 0 1650600 -128.91002 -128.91002 -0.59932324 -0.61753839 -0.86801493 -0.31241639 -128.91002 0 1650700 -128.91003 -128.91003 0.11342178 0.061668472 0.26569262 0.012904235 -128.91003 0 1650800 -128.91003 -128.91003 0.0059204467 0.031871335 -0.12165378 0.10754379 -128.91003 0 1650900 -128.91003 -128.91003 -0.0016378682 -0.0021738342 0.00031810184 -0.0030578721 -128.91003 0 1651000 -128.91003 -128.91003 -0.0064995028 -0.0085252177 0.004192666 -0.015165957 -128.91003 0 1651100 -128.91003 -128.91003 0.013223374 0.014794139 0.0052568446 0.019619138 -128.91003 0 1651200 -128.91003 -128.91003 -0.0019105415 -0.0005194632 -0.0017361309 -0.0034760305 -128.91003 0 1651300 -128.91003 -128.91003 -0.00059421386 0.0025020409 -0.0044946478 0.00020996532 -128.91003 0 1651400 -128.91003 -128.91003 -5.7433968e-06 1.8146583e-05 -2.352902e-05 -1.1847753e-05 -128.91003 0 1651443 -128.91003 -128.91003 1.1262594e-05 -1.4862751e-05 4.2198794e-05 6.4517376e-06 -128.91003 0 Loop time of 1.49679 on 1 procs for 921 steps with 116 atoms 87.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.909554442 -128.910028682 -128.910028682 Force two-norm initial, final = 0.302077 1.26836e-07 Force max component initial, final = 0.284129 1.18122e-07 Final line search alpha, max atom move = 1 1.18122e-07 Iterations, force evaluations = 921 1842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2243 | 1.2243 | 1.2243 | 0.0 | 81.80 Neigh | 0.064235 | 0.064235 | 0.064235 | 0.0 | 4.29 Comm | 0.062254 | 0.062254 | 0.062254 | 0.0 | 4.16 Output | 0.00023127 | 0.00023127 | 0.00023127 | 0.0 | 0.02 Modify | 0.00093317 | 0.00093317 | 0.00093317 | 0.0 | 0.06 Other | | 0.1448 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48461 ave 48461 max 48461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48461 Ave neighs/atom = 417.767 Neighbor list builds = 70 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1651443 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1651443 -128.93963 -128.93963 -54.7741 28.588597 -36.268481 -156.64242 -128.93963 0 1651500 -128.9407 -128.9407 7.3004438 12.695336 4.4487894 4.7572063 -128.9407 0 1651600 -128.94074 -128.94074 1.5980428 3.2133046 2.6451772 -1.0643533 -128.94074 0 1651700 -128.94075 -128.94075 -0.041163917 -0.078482691 -0.32544367 0.28043461 -128.94075 0 1651800 -128.94075 -128.94075 -0.00034189947 -0.0017881787 -0.0020233121 0.0027857923 -128.94075 0 1651817 -128.94075 -128.94075 -0.0039766958 -0.0029479064 -0.0018104248 -0.0071717561 -128.94075 0 Loop time of 0.926372 on 1 procs for 374 steps with 116 atoms 68.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.939627191 -128.940747387 -128.940747387 Force two-norm initial, final = 0.466471 3.88766e-05 Force max component initial, final = 0.438465 2.00751e-05 Final line search alpha, max atom move = 1 2.00751e-05 Iterations, force evaluations = 374 748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58994 | 0.58994 | 0.58994 | 0.0 | 63.68 Neigh | 0.22029 | 0.22029 | 0.22029 | 0.0 | 23.78 Comm | 0.047269 | 0.047269 | 0.047269 | 0.0 | 5.10 Output | 0.00010467 | 0.00010467 | 0.00010467 | 0.0 | 0.01 Modify | 0.00039673 | 0.00039673 | 0.00039673 | 0.0 | 0.04 Other | | 0.06837 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48493 ave 48493 max 48493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48493 Ave neighs/atom = 418.043 Neighbor list builds = 112 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1651817 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1651817 -128.97931 -128.97931 -70.579544 38.614701 -48.080933 -202.2724 -128.97931 0 1651900 -128.98119 -128.98119 -6.3793951 -8.7987539 -7.130418 -3.2090132 -128.98119 0 1652000 -128.98122 -128.98122 0.30285006 -0.75937194 0.59821844 1.0697037 -128.98122 0 1652100 -128.98123 -128.98123 0.27730917 0.21484652 -0.73306942 1.3501504 -128.98123 0 1652200 -128.98123 -128.98123 -0.26162462 -0.11968263 -0.3073022 -0.35788905 -128.98123 0 1652300 -128.98123 -128.98123 0.034702971 0.027176489 0.042635354 0.034297071 -128.98123 0 1652400 -128.98123 -128.98123 1.481394e-05 1.4401858e-05 2.3414977e-05 6.6249858e-06 -128.98123 0 1652413 -128.98123 -128.98123 -9.572604e-05 6.6769459e-06 -0.00016608806 -0.000127767 -128.98123 0 Loop time of 1.31436 on 1 procs for 596 steps with 116 atoms 73.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.979309438 -128.981226596 -128.981226596 Force two-norm initial, final = 0.604063 5.87179e-07 Force max component initial, final = 0.566087 4.64728e-07 Final line search alpha, max atom move = 1 4.64728e-07 Iterations, force evaluations = 596 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99107 | 0.99107 | 0.99107 | 0.0 | 75.40 Neigh | 0.13607 | 0.13607 | 0.13607 | 0.0 | 10.35 Comm | 0.078517 | 0.078517 | 0.078517 | 0.0 | 5.97 Output | 0.00014353 | 0.00014353 | 0.00014353 | 0.0 | 0.01 Modify | 0.00061297 | 0.00061297 | 0.00061297 | 0.0 | 0.05 Other | | 0.1079 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48501 ave 48501 max 48501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48501 Ave neighs/atom = 418.112 Neighbor list builds = 136 Dangerous builds = 90 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1652413 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1652413 -129.02707 -129.02707 -84.772251 46.538442 -60.953311 -239.90188 -129.02707 0 1652500 -129.02975 -129.02975 1.8111001 8.2469578 -6.2144096 3.4007522 -129.02975 0 1652600 -129.0298 -129.0298 2.5877684 4.5631114 -1.8239204 5.024114 -129.0298 0 1652700 -129.0298 -129.0298 -0.096181676 0.30429514 -0.52969478 -0.063145392 -129.0298 0 1652800 -129.0298 -129.0298 -0.041149701 -0.20103888 -0.079155682 0.15674546 -129.0298 0 1652900 -129.0298 -129.0298 0.098360934 0.10464769 0.13876465 0.051670457 -129.0298 0 1653000 -129.0298 -129.0298 -0.024653434 -0.10898297 -0.0032052737 0.038227938 -129.0298 0 1653100 -129.0298 -129.0298 0.013530394 0.011294787 0.017943158 0.011353236 -129.0298 0 1653121 -129.0298 -129.0298 8.8729161e-05 0.00045261526 0.00024168783 -0.0004281156 -129.0298 0 Loop time of 1.74776 on 1 procs for 708 steps with 116 atoms 64.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.027071969 -129.029804332 -129.029804332 Force two-norm initial, final = 0.719212 2.21587e-06 Force max component initial, final = 0.671242 1.26595e-06 Final line search alpha, max atom move = 1 1.26595e-06 Iterations, force evaluations = 708 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2878 | 1.2878 | 1.2878 | 0.0 | 73.68 Neigh | 0.22486 | 0.22486 | 0.22486 | 0.0 | 12.87 Comm | 0.080513 | 0.080513 | 0.080513 | 0.0 | 4.61 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.01 Modify | 0.00080347 | 0.00080347 | 0.00080347 | 0.0 | 0.05 Other | | 0.1536 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48541 ave 48541 max 48541 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48541 Ave neighs/atom = 418.457 Neighbor list builds = 160 Dangerous builds = 111 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1653121 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1653121 -129.08003 -129.08003 -91.791576 57.750248 -71.421779 -261.7032 -129.08003 0 1653200 -129.08318 -129.08318 -6.6389789 2.0175209 -3.7375057 -18.196952 -129.08318 0 1653300 -129.08331 -129.08331 -0.41151276 0.35733548 -1.0381967 -0.55367707 -129.08331 0 1653400 -129.08331 -129.08331 0.11667709 0.050008641 -0.441048 0.74107062 -129.08331 0 1653500 -129.08331 -129.08331 -0.0014513896 -0.00021296496 -0.0027209276 -0.0014202763 -129.08331 0 1653600 -129.08331 -129.08331 0.012115848 0.012658578 0.010844319 0.012844648 -129.08331 0 1653683 -129.08331 -129.08331 5.1349806e-05 7.5094325e-08 -0.00016474357 0.00031871789 -129.08331 0 Loop time of 1.34239 on 1 procs for 562 steps with 116 atoms 68.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.080034238 -129.083311272 -129.083311272 Force two-norm initial, final = 0.791512 1.22852e-06 Force max component initial, final = 0.732039 8.9157e-07 Final line search alpha, max atom move = 1 8.9157e-07 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9598 | 0.9598 | 0.9598 | 0.0 | 71.50 Neigh | 0.21648 | 0.21648 | 0.21648 | 0.0 | 16.13 Comm | 0.064707 | 0.064707 | 0.064707 | 0.0 | 4.82 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.01 Modify | 0.00062633 | 0.00062633 | 0.00062633 | 0.0 | 0.05 Other | | 0.1007 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48533 ave 48533 max 48533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48533 Ave neighs/atom = 418.388 Neighbor list builds = 166 Dangerous builds = 114 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1653683 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1653683 -129.13286 -129.13286 -88.056363 68.397192 -80.676094 -251.89019 -129.13286 0 1653700 -129.13553 -129.13553 24.0941 -58.88198 75.7393 55.42498 -129.13553 0 1653800 -129.136 -129.136 -1.4899623 -3.2852272 -3.6958971 2.5112374 -129.136 0 1653900 -129.13602 -129.13602 -2.442394 -5.9824284 -1.2336421 -0.11111134 -129.13602 0 1654000 -129.13602 -129.13602 0.054122804 0.47550551 0.07811884 -0.39125594 -129.13602 0 1654100 -129.13602 -129.13602 -0.012384439 -0.0073033261 -0.025054678 -0.0047953134 -129.13602 0 1654200 -129.13602 -129.13602 -0.011468642 -0.01953637 -0.010358672 -0.0045108837 -129.13602 0 1654300 -129.13602 -129.13602 -0.0037827124 0.0071593171 -0.0075912303 -0.010916224 -129.13602 0 1654394 -129.13602 -129.13602 0.0013302401 0.0017625431 0.0017340989 0.00049407822 -129.13602 0 Loop time of 1.61747 on 1 procs for 711 steps with 116 atoms 65.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.132860774 -129.136022674 -129.136022674 Force two-norm initial, final = 0.779387 9.62851e-06 Force max component initial, final = 0.704382 4.92651e-06 Final line search alpha, max atom move = 1 4.92651e-06 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2628 | 1.2628 | 1.2628 | 0.0 | 78.07 Neigh | 0.16807 | 0.16807 | 0.16807 | 0.0 | 10.39 Comm | 0.059577 | 0.059577 | 0.059577 | 0.0 | 3.68 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.01 Modify | 0.00080705 | 0.00080705 | 0.00080705 | 0.0 | 0.05 Other | | 0.126 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48541 ave 48541 max 48541 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48541 Ave neighs/atom = 418.457 Neighbor list builds = 116 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1654394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1654394 -129.17711 -129.17711 -70.465077 77.84197 -85.672574 -203.56463 -129.17711 0 1654400 -129.17849 -129.17849 -50.026623 -47.660215 -78.962042 -23.457613 -129.17849 0 1654500 -129.17924 -129.17924 3.1426243 -6.8362483 4.5686901 11.695431 -129.17924 0 1654600 -129.17926 -129.17926 -0.37581468 -0.77336856 -0.20476643 -0.14930907 -129.17926 0 1654700 -129.17926 -129.17926 -0.13663773 -0.25798357 -0.094537402 -0.057392225 -129.17926 0 1654800 -129.17926 -129.17926 -0.092202325 -0.17244999 0.0094638102 -0.11362079 -129.17926 0 1654900 -129.17926 -129.17926 -0.017239591 0.035167671 -0.041971384 -0.044915062 -129.17926 0 1655000 -129.17926 -129.17926 -0.0044655564 -0.0076556002 0.00095453673 -0.0066956057 -129.17926 0 1655100 -129.17926 -129.17926 0.0076768572 0.0079721933 0.0075630755 0.0074953028 -129.17926 0 1655200 -129.17926 -129.17926 -8.8175292e-06 -4.6645861e-05 1.712533e-05 3.0679436e-06 -129.17926 0 1655255 -129.17926 -129.17926 0.0001704015 0.00015087357 0.00018935032 0.0001709806 -129.17926 0 Loop time of 1.94979 on 1 procs for 861 steps with 116 atoms 65.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.177107548 -129.179257068 -129.179257068 Force two-norm initial, final = 0.667024 8.44113e-07 Force max component initial, final = 0.569085 5.29308e-07 Final line search alpha, max atom move = 1 5.29308e-07 Iterations, force evaluations = 861 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.565 | 1.565 | 1.565 | 0.0 | 80.26 Neigh | 0.12195 | 0.12195 | 0.12195 | 0.0 | 6.25 Comm | 0.078254 | 0.078254 | 0.078254 | 0.0 | 4.01 Output | 0.0002079 | 0.0002079 | 0.0002079 | 0.0 | 0.01 Modify | 0.00095367 | 0.00095367 | 0.00095367 | 0.0 | 0.05 Other | | 0.1835 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48573 ave 48573 max 48573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48573 Ave neighs/atom = 418.733 Neighbor list builds = 96 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1655255 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1655255 -129.20118 -129.20118 -35.969517 84.940123 -85.167882 -107.68079 -129.20118 0 1655300 -129.20178 -129.20178 -4.8390902 9.5621323 -9.8453729 -14.23403 -129.20178 0 1655400 -129.20182 -129.20182 1.1305948 2.5091618 1.0368667 -0.15424405 -129.20182 0 1655500 -129.20182 -129.20182 -0.027365101 0.046797516 -0.23982107 0.11092825 -129.20182 0 1655600 -129.20182 -129.20182 -0.022165842 -0.012840811 -0.30303611 0.24937939 -129.20182 0 1655700 -129.20183 -129.20183 -0.015718506 -0.013202186 -0.019021061 -0.014932272 -129.20183 0 1655800 -129.20183 -129.20183 4.0239656e-05 -0.00020140617 0.00092197367 -0.00059984854 -129.20183 0 1655900 -129.20183 -129.20183 -5.644599e-06 -2.2873674e-06 -6.7635419e-06 -7.8828875e-06 -129.20183 0 1655960 -129.20183 -129.20183 -5.0030009e-09 -1.0265472e-07 1.0665762e-07 -1.9011904e-08 -129.20183 0 Loop time of 1.3747 on 1 procs for 705 steps with 116 atoms 76.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.201183287 -129.201825082 -129.201825082 Force two-norm initial, final = 0.45649 4.34317e-10 Force max component initial, final = 0.300966 2.98126e-10 Final line search alpha, max atom move = 1 2.98126e-10 Iterations, force evaluations = 705 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0568 | 1.0568 | 1.0568 | 0.0 | 76.87 Neigh | 0.13376 | 0.13376 | 0.13376 | 0.0 | 9.73 Comm | 0.041268 | 0.041268 | 0.041268 | 0.0 | 3.00 Output | 0.00016356 | 0.00016356 | 0.00016356 | 0.0 | 0.01 Modify | 0.00075626 | 0.00075626 | 0.00075626 | 0.0 | 0.06 Other | | 0.142 | | | 10.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48573 ave 48573 max 48573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48573 Ave neighs/atom = 418.733 Neighbor list builds = 91 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1655960 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1655960 -129.19344 -129.19344 15.870224 86.452787 -76.685482 37.843367 -129.19344 0 1656000 -129.19354 -129.19354 0.64190462 0.80254538 0.5364956 0.58667288 -129.19354 0 1656100 -129.19354 -129.19354 -0.18921882 -0.17846695 -0.088760253 -0.30042924 -129.19354 0 1656200 -129.19354 -129.19354 -0.12472301 -0.28154419 -0.26597163 0.1733468 -129.19354 0 1656300 -129.19354 -129.19354 -0.033797261 -0.0037363339 -0.073780238 -0.02387521 -129.19354 0 1656400 -129.19354 -129.19354 0.017300601 0.016661385 0.028952019 0.0062884004 -129.19354 0 1656500 -129.19354 -129.19354 4.9912077e-06 -1.1906789e-06 1.3327533e-05 2.8367691e-06 -129.19354 0 1656600 -129.19354 -129.19354 1.9813444e-08 -2.1544995e-09 1.2615772e-08 4.897906e-08 -129.19354 0 1656615 -129.19354 -129.19354 -9.0565337e-08 -2.0432537e-08 -5.1485929e-07 2.6359582e-07 -129.19354 0 Loop time of 1.7573 on 1 procs for 655 steps with 116 atoms 56.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.193436639 -129.193539378 -129.193539378 Force two-norm initial, final = 0.340655 1.72526e-09 Force max component initial, final = 0.241609 1.43917e-09 Final line search alpha, max atom move = 1 1.43917e-09 Iterations, force evaluations = 655 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.434 | 1.434 | 1.434 | 0.0 | 81.60 Neigh | 0.036767 | 0.036767 | 0.036767 | 0.0 | 2.09 Comm | 0.060851 | 0.060851 | 0.060851 | 0.0 | 3.46 Output | 0.00017071 | 0.00017071 | 0.00017071 | 0.0 | 0.01 Modify | 0.0007658 | 0.0007658 | 0.0007658 | 0.0 | 0.04 Other | | 0.2247 | | | 12.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48589 ave 48589 max 48589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48589 Ave neighs/atom = 418.871 Neighbor list builds = 36 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1656615 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1656615 -129.14852 -129.14852 79.778583 80.155571 -60.187743 219.36792 -129.14852 0 1656700 -129.15062 -129.15062 -0.48116616 -1.2808917 -1.7327689 1.5701621 -129.15062 0 1656800 -129.15067 -129.15067 -0.27187926 0.23423209 -0.75013078 -0.29973909 -129.15067 0 1656900 -129.15067 -129.15067 -0.17429181 0.042148451 -0.042897062 -0.52212682 -129.15067 0 1657000 -129.15067 -129.15067 0.060308318 0.072450404 0.069800617 0.038673932 -129.15067 0 1657100 -129.15067 -129.15067 -0.0054047395 -0.0084052829 0.0018761624 -0.009685098 -129.15067 0 1657118 -129.15067 -129.15067 -0.0009763714 0.010322291 -0.0094988313 -0.003752574 -129.15067 0 Loop time of 1.76023 on 1 procs for 503 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.148517016 -129.150668042 -129.150668042 Force two-norm initial, final = 0.687795 4.07974e-05 Force max component initial, final = 0.613092 2.88533e-05 Final line search alpha, max atom move = 1 2.88533e-05 Iterations, force evaluations = 503 1006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2751 | 1.2751 | 1.2751 | 0.0 | 72.44 Neigh | 0.21723 | 0.21723 | 0.21723 | 0.0 | 12.34 Comm | 0.058214 | 0.058214 | 0.058214 | 0.0 | 3.31 Output | 0.00014257 | 0.00014257 | 0.00014257 | 0.0 | 0.01 Modify | 0.00059032 | 0.00059032 | 0.00059032 | 0.0 | 0.03 Other | | 0.2089 | | | 11.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48613 ave 48613 max 48613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48613 Ave neighs/atom = 419.078 Neighbor list builds = 111 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1657118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1657118 -129.07224 -129.07224 138.68313 65.185389 -39.874265 390.73828 -129.07224 0 1657200 -129.07857 -129.07857 3.0255279 1.155781 1.7286085 6.1921943 -129.07857 0 1657300 -129.07864 -129.07864 -1.0175167 -1.5251693 -1.7021604 0.17477955 -129.07864 0 1657400 -129.07864 -129.07864 0.28444114 0.49039541 -0.060087917 0.42301594 -129.07864 0 1657500 -129.07864 -129.07864 -0.065844134 -0.15757618 0.055404176 -0.0953604 -129.07864 0 1657600 -129.07864 -129.07864 -0.037800938 -0.11959116 0.020584965 -0.014396621 -129.07864 0 1657700 -129.07864 -129.07864 -0.0077829068 -0.017983457 -0.00094761353 -0.0044176494 -129.07864 0 1657800 -129.07864 -129.07864 -0.049727472 -0.042560912 -0.072514851 -0.034106652 -129.07864 0 1657900 -129.07864 -129.07864 8.2035453e-06 -0.00010243869 -9.8930306e-05 0.00022597964 -129.07864 0 1657979 -129.07864 -129.07864 1.6604556e-05 2.1736864e-05 -1.2813025e-06 2.9358106e-05 -129.07864 0 Loop time of 2.31102 on 1 procs for 861 steps with 116 atoms 63.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.072239586 -129.078640338 -129.078640338 Force two-norm initial, final = 1.13897 1.03902e-07 Force max component initial, final = 1.09228 8.20612e-08 Final line search alpha, max atom move = 1 8.20612e-08 Iterations, force evaluations = 861 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7764 | 1.7764 | 1.7764 | 0.0 | 76.87 Neigh | 0.21913 | 0.21913 | 0.21913 | 0.0 | 9.48 Comm | 0.088017 | 0.088017 | 0.088017 | 0.0 | 3.81 Output | 0.00022221 | 0.00022221 | 0.00022221 | 0.0 | 0.01 Modify | 0.00097728 | 0.00097728 | 0.00097728 | 0.0 | 0.04 Other | | 0.2263 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48557 ave 48557 max 48557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48557 Ave neighs/atom = 418.595 Neighbor list builds = 139 Dangerous builds = 98 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1657979 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1657979 -128.97843 -128.97843 178.99872 42.924549 -21.640056 515.71166 -128.97843 0 1658000 -128.98739 -128.98739 11.873804 15.213709 19.487729 0.91997434 -128.98739 0 1658100 -128.98879 -128.98879 -3.2580283 1.4824609 -1.4491146 -9.8074313 -128.98879 0 1658200 -128.98887 -128.98887 -0.37179843 0.074616022 0.18989557 -1.3799069 -128.98887 0 1658300 -128.98887 -128.98887 -0.028393778 -0.011417912 -0.042173023 -0.031590397 -128.98887 0 1658400 -128.98887 -128.98887 0.0077794377 -0.0081986575 0.0080621797 0.023474791 -128.98887 0 1658500 -128.98887 -128.98887 0.00027714952 -0.00017852087 0.00066660429 0.00034336515 -128.98887 0 1658600 -128.98887 -128.98887 2.0914875e-05 1.2538297e-05 2.6530409e-05 2.367592e-05 -128.98887 0 1658700 -128.98887 -128.98887 -7.8392835e-09 -1.3178925e-07 1.1055755e-07 -2.2861468e-09 -128.98887 0 1658791 -128.98887 -128.98887 -5.4590979e-10 -8.9990897e-11 -1.6692565e-10 -1.3808128e-09 -128.98887 0 Loop time of 2.71698 on 1 procs for 812 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.978427858 -128.988871052 -128.988871052 Force two-norm initial, final = 1.482 1.95426e-11 Force max component initial, final = 1.44218 5.23023e-12 Final line search alpha, max atom move = 1 5.23023e-12 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1247 | 2.1247 | 2.1247 | 0.0 | 78.20 Neigh | 0.19879 | 0.19879 | 0.19879 | 0.0 | 7.32 Comm | 0.11309 | 0.11309 | 0.11309 | 0.0 | 4.16 Output | 0.00020027 | 0.00020027 | 0.00020027 | 0.0 | 0.01 Modify | 0.00097537 | 0.00097537 | 0.00097537 | 0.0 | 0.04 Other | | 0.2793 | | | 10.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48501 ave 48501 max 48501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48501 Ave neighs/atom = 418.112 Neighbor list builds = 114 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1658791 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1658791 -128.88039 -128.88039 190.8146 15.364691 -10.501824 567.58094 -128.88039 0 1658800 -128.88895 -128.88895 96.753323 151.1207 171.70828 -32.569004 -128.88895 0 1658900 -128.89273 -128.89273 -4.6968918 -8.9204131 -0.88020279 -4.2900596 -128.89273 0 1659000 -128.89278 -128.89278 -2.3011589 -0.48139624 -0.083155866 -6.3389247 -128.89278 0 1659100 -128.89278 -128.89278 -0.041980289 0.97703331 -0.17200065 -0.93097353 -128.89278 0 1659200 -128.89278 -128.89278 0.023487112 0.056722407 -0.015759494 0.029498422 -128.89278 0 1659300 -128.89278 -128.89278 -0.020868608 -0.050583796 -0.016529214 0.0045071861 -128.89278 0 1659400 -128.89278 -128.89278 -0.0034332975 -0.0046701757 -0.021737428 0.016107711 -128.89278 0 1659500 -128.89278 -128.89278 -0.0011585761 0.019562847 -0.013754158 -0.0092844178 -128.89278 0 1659600 -128.89278 -128.89278 -0.00077336629 0.00083143708 -0.00097778605 -0.0021737499 -128.89278 0 1659700 -128.89278 -128.89278 -4.5660282e-07 2.6903627e-07 1.3892787e-06 -3.0281234e-06 -128.89278 0 1659800 -128.89278 -128.89278 1.0785048e-06 1.0162553e-06 2.7745761e-06 -5.5531715e-07 -128.89278 0 1659900 -128.89278 -128.89278 3.2987631e-08 -1.9223006e-07 -6.3762554e-08 3.5495551e-07 -128.89278 0 1660000 -128.89278 -128.89278 1.0260535e-08 2.4872957e-08 8.1855162e-09 -2.2768682e-09 -128.89278 0 1660008 -128.89278 -128.89278 1.0702521e-08 4.5184515e-08 -1.5510984e-08 2.4340307e-09 -128.89278 0 Loop time of 3.97737 on 1 procs for 1217 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.880387552 -128.892782061 -128.892782061 Force two-norm initial, final = 1.62564 1.4597e-10 Force max component initial, final = 1.58802 1.26506e-10 Final line search alpha, max atom move = 1 1.26506e-10 Iterations, force evaluations = 1217 2434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0496 | 3.0496 | 3.0496 | 0.0 | 76.67 Neigh | 0.34116 | 0.34116 | 0.34116 | 0.0 | 8.58 Comm | 0.15274 | 0.15274 | 0.15274 | 0.0 | 3.84 Output | 0.00036335 | 0.00036335 | 0.00036335 | 0.0 | 0.01 Modify | 0.0014827 | 0.0014827 | 0.0014827 | 0.0 | 0.04 Other | | 0.432 | | | 10.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48461 ave 48461 max 48461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48461 Ave neighs/atom = 417.767 Neighbor list builds = 149 Dangerous builds = 92 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1660008 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1660008 -128.78678 -128.78678 189.06278 -3.3155551 -1.4419082 571.94581 -128.78678 0 1660100 -128.79876 -128.79876 -0.22769935 4.4887627 -8.4359868 3.264126 -128.79876 0 1660200 -128.79904 -128.79904 -3.5764148 -4.7467196 -4.6779382 -1.3045867 -128.79904 0 1660300 -128.79904 -128.79904 -0.14950199 -0.16014648 -0.18132065 -0.10703884 -128.79904 0 1660400 -128.79904 -128.79904 0.025965897 0.015030537 0.021122938 0.041744215 -128.79904 0 1660500 -128.79904 -128.79904 0.074865046 0.1306592 0.11902047 -0.025084533 -128.79904 0 1660569 -128.79904 -128.79904 -0.0069403543 -0.018439363 0.00068776903 -0.0030694692 -128.79904 0 Loop time of 2.00263 on 1 procs for 561 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.786780872 -128.799042872 -128.799042872 Force two-norm initial, final = 1.6371 6.85929e-05 Force max component initial, final = 1.60113 5.16552e-05 Final line search alpha, max atom move = 1 5.16552e-05 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3635 | 1.3635 | 1.3635 | 0.0 | 68.09 Neigh | 0.33557 | 0.33557 | 0.33557 | 0.0 | 16.76 Comm | 0.09533 | 0.09533 | 0.09533 | 0.0 | 4.76 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.01 Modify | 0.00067568 | 0.00067568 | 0.00067568 | 0.0 | 0.03 Other | | 0.2074 | | | 10.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48429 ave 48429 max 48429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48429 Ave neighs/atom = 417.491 Neighbor list builds = 147 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1660569 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1660569 -128.70165 -128.70165 178.28824 -12.85869 4.5116052 543.21179 -128.70165 0 1660600 -128.71152 -128.71152 -6.6380439 -56.150517 89.178264 -52.941878 -128.71152 0 1660700 -128.7125 -128.7125 -2.7305674 -0.49586109 -4.4501867 -3.2456544 -128.7125 0 1660800 -128.71256 -128.71256 0.10601946 0.10283689 0.15278726 0.062434221 -128.71256 0 1660900 -128.71256 -128.71256 0.11427678 0.51468481 -0.098327084 -0.073527394 -128.71256 0 1661000 -128.71256 -128.71256 0.0033701694 -0.032568595 0.030062549 0.012616554 -128.71256 0 1661100 -128.71256 -128.71256 8.4570451e-05 0.00030831976 -2.6727262e-05 -2.7881147e-05 -128.71256 0 1661135 -128.71256 -128.71256 -2.0969968e-06 1.8027085e-05 -3.5691936e-06 -2.0748882e-05 -128.71256 0 Loop time of 2.14663 on 1 procs for 566 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.701649564 -128.712558836 -128.712558836 Force two-norm initial, final = 1.55487 1.24951e-07 Force max component initial, final = 1.52155 5.81158e-08 Final line search alpha, max atom move = 1 5.81158e-08 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5149 | 1.5149 | 1.5149 | 0.0 | 70.57 Neigh | 0.32795 | 0.32795 | 0.32795 | 0.0 | 15.28 Comm | 0.1151 | 0.1151 | 0.1151 | 0.0 | 5.36 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.01 Modify | 0.00069427 | 0.00069427 | 0.00069427 | 0.0 | 0.03 Other | | 0.1879 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48409 ave 48409 max 48409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48409 Ave neighs/atom = 417.319 Neighbor list builds = 158 Dangerous builds = 106 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1661135 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1661135 -128.627 -128.627 160.16605 -20.170181 6.518785 494.14953 -128.627 0 1661200 -128.63566 -128.63566 0.040736555 -0.13845354 1.0042435 -0.74358025 -128.63566 0 1661300 -128.63589 -128.63589 0.0038442684 0.13314217 -0.1090588 -0.012550559 -128.63589 0 1661400 -128.6359 -128.6359 -0.33388219 -0.96633687 -0.20319305 0.16788337 -128.6359 0 1661500 -128.6359 -128.6359 0.01387078 0.021624258 0.018225683 0.0017623985 -128.6359 0 1661600 -128.6359 -128.6359 -6.062875e-05 4.4391082e-05 0.00045450316 -0.00068078049 -128.6359 0 1661653 -128.6359 -128.6359 0.00053172594 0.00045893386 0.00074798699 0.00038825697 -128.6359 0 Loop time of 1.71668 on 1 procs for 518 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.6270029 -128.635896734 -128.635896734 Force two-norm initial, final = 1.41478 2.69386e-06 Force max component initial, final = 1.38489 2.09727e-06 Final line search alpha, max atom move = 1 2.09727e-06 Iterations, force evaluations = 518 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3186 | 1.3186 | 1.3186 | 0.0 | 76.81 Neigh | 0.21802 | 0.21802 | 0.21802 | 0.0 | 12.70 Comm | 0.054091 | 0.054091 | 0.054091 | 0.0 | 3.15 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.01 Modify | 0.00060558 | 0.00060558 | 0.00060558 | 0.0 | 0.04 Other | | 0.1252 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48351 ave 48351 max 48351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48351 Ave neighs/atom = 416.819 Neighbor list builds = 110 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1661653 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1661653 -128.56332 -128.56332 136.08011 -24.689756 6.0097488 426.92035 -128.56332 0 1661700 -128.56965 -128.56965 4.3270902 13.183943 1.133441 -1.336113 -128.56965 0 1661800 -128.57005 -128.57005 0.2306397 0.38188268 0.2632292 0.046807212 -128.57005 0 1661900 -128.57006 -128.57006 -0.18105481 -0.19298129 -0.043398192 -0.30678494 -128.57006 0 1662000 -128.57006 -128.57006 -0.16717275 -0.24487746 -0.1059637 -0.1506771 -128.57006 0 1662100 -128.57006 -128.57006 -0.022392805 -0.02038945 -0.023622855 -0.02316611 -128.57006 0 1662200 -128.57006 -128.57006 -0.0023460755 -0.0024300563 -0.0026860642 -0.001922106 -128.57006 0 1662300 -128.57006 -128.57006 7.1240678e-06 2.685559e-05 1.1377941e-05 -1.6861327e-05 -128.57006 0 1662400 -128.57006 -128.57006 1.8985651e-09 -8.2678103e-08 9.4658672e-08 -6.2848736e-09 -128.57006 0 1662443 -128.57006 -128.57006 -3.3762055e-08 -4.8060468e-08 -2.4339503e-08 -2.8886193e-08 -128.57006 0 Loop time of 2.67649 on 1 procs for 790 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.563315739 -128.5700581 -128.5700581 Force two-norm initial, final = 1.22364 1.73437e-10 Force max component initial, final = 1.1971 1.34834e-10 Final line search alpha, max atom move = 1 1.34834e-10 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0601 | 2.0601 | 2.0601 | 0.0 | 76.97 Neigh | 0.2557 | 0.2557 | 0.2557 | 0.0 | 9.55 Comm | 0.067935 | 0.067935 | 0.067935 | 0.0 | 2.54 Output | 0.0002079 | 0.0002079 | 0.0002079 | 0.0 | 0.01 Modify | 0.00098109 | 0.00098109 | 0.00098109 | 0.0 | 0.04 Other | | 0.2915 | | | 10.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48343 ave 48343 max 48343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48343 Ave neighs/atom = 416.75 Neighbor list builds = 124 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1662443 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1662443 -128.51023 -128.51023 113.12859 -26.162491 6.0093506 359.53891 -128.51023 0 1662500 -128.51483 -128.51483 2.9950035 0.75043046 5.3543481 2.8802318 -128.51483 0 1662600 -128.51505 -128.51505 -0.063367539 0.062423132 -0.1840283 -0.068497453 -128.51505 0 1662700 -128.51505 -128.51505 -0.0046743126 -0.0068451838 -0.016231717 0.0090539635 -128.51505 0 1662800 -128.51505 -128.51505 -0.0011555426 0.0040313241 -0.013651473 0.0061535215 -128.51505 0 1662900 -128.51505 -128.51505 0.00020008776 -0.00010543049 0.00018032861 0.00052536517 -128.51505 0 1663000 -128.51505 -128.51505 0.00014923539 0.0003255484 0.00013613669 -1.3978922e-05 -128.51505 0 1663027 -128.51505 -128.51505 -7.3574117e-06 4.2291464e-06 -1.0000906e-05 -1.6300476e-05 -128.51505 0 Loop time of 2.01594 on 1 procs for 584 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.51022697 -128.515048112 -128.515048112 Force two-norm initial, final = 1.03157 5.58666e-08 Force max component initial, final = 1.00863 4.57281e-08 Final line search alpha, max atom move = 1 4.57281e-08 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5771 | 1.5771 | 1.5771 | 0.0 | 78.23 Neigh | 0.19826 | 0.19826 | 0.19826 | 0.0 | 9.83 Comm | 0.039985 | 0.039985 | 0.039985 | 0.0 | 1.98 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.01 Modify | 0.00068402 | 0.00068402 | 0.00068402 | 0.0 | 0.03 Other | | 0.1998 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48263 ave 48263 max 48263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48263 Ave neighs/atom = 416.06 Neighbor list builds = 116 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1663027 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1663027 -128.46729 -128.46729 91.851838 -22.87592 5.6500107 292.78142 -128.46729 0 1663100 -128.47044 -128.47044 -1.0233109 -0.73328572 -0.82741937 -1.5092276 -128.47044 0 1663200 -128.47052 -128.47052 -0.8174814 -0.9121844 -0.29636698 -1.2438928 -128.47052 0 1663300 -128.47052 -128.47052 0.20459051 0.52860284 -0.019266972 0.10443567 -128.47052 0 1663400 -128.47052 -128.47052 0.018097775 -0.024745727 0.045181055 0.033857998 -128.47052 0 1663500 -128.47052 -128.47052 0.001639193 0.0051003695 0.0031054035 -0.0032881941 -128.47052 0 1663600 -128.47052 -128.47052 0.0013756122 0.0021061116 0.00079284372 0.0012278813 -128.47052 0 1663700 -128.47052 -128.47052 0.00027555228 0.00032717888 0.00036945288 0.00013002509 -128.47052 0 1663765 -128.47052 -128.47052 -4.0372031e-06 -4.1386715e-05 -3.592175e-05 6.5196856e-05 -128.47052 0 Loop time of 2.50013 on 1 procs for 738 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.4672917 -128.470519549 -128.470519549 Force two-norm initial, final = 0.840373 3.12631e-07 Force max component initial, final = 0.821673 1.82971e-07 Final line search alpha, max atom move = 1 1.82971e-07 Iterations, force evaluations = 738 1476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7581 | 1.7581 | 1.7581 | 0.0 | 70.32 Neigh | 0.30063 | 0.30063 | 0.30063 | 0.0 | 12.02 Comm | 0.1264 | 0.1264 | 0.1264 | 0.0 | 5.06 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.01 Modify | 0.00085807 | 0.00085807 | 0.00085807 | 0.0 | 0.03 Other | | 0.3139 | | | 12.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48183 ave 48183 max 48183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48183 Ave neighs/atom = 415.371 Neighbor list builds = 123 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1663765 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1663765 -128.43415 -128.43415 68.037728 -23.010182 3.1855189 223.93785 -128.43415 0 1663800 -128.43598 -128.43598 -12.344406 -35.515989 -15.240198 13.72297 -128.43598 0 1663900 -128.43609 -128.43609 0.15817696 0.17432649 0.13669826 0.16350614 -128.43609 0 1664000 -128.43609 -128.43609 0.32126302 0.39919676 0.072112963 0.49247933 -128.43609 0 1664100 -128.43609 -128.43609 0.046517095 0.046411963 0.053148609 0.039990714 -128.43609 0 1664200 -128.43609 -128.43609 -0.041152856 -0.059172591 -0.037494324 -0.026791652 -128.43609 0 1664300 -128.43609 -128.43609 -0.0057794033 -0.007104878 -0.0091637912 -0.0010695406 -128.43609 0 1664400 -128.43609 -128.43609 -2.0562316e-05 -0.00034317366 -3.6767471e-05 0.00031825418 -128.43609 0 1664500 -128.43609 -128.43609 5.9857315e-08 1.7203272e-05 -1.7226295e-05 2.0259473e-07 -128.43609 0 1664600 -128.43609 -128.43609 2.5838412e-08 3.5415495e-08 -2.0308394e-08 6.2408134e-08 -128.43609 0 1664623 -128.43609 -128.43609 -1.531954e-09 -6.8680793e-09 -2.4125588e-09 4.6847762e-09 -128.43609 0 Loop time of 2.76188 on 1 procs for 858 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.434152677 -128.436092573 -128.436092573 Force two-norm initial, final = 0.644346 2.67974e-11 Force max component initial, final = 0.628675 1.92866e-11 Final line search alpha, max atom move = 1 1.92866e-11 Iterations, force evaluations = 858 1716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2053 | 2.2053 | 2.2053 | 0.0 | 79.85 Neigh | 0.15597 | 0.15597 | 0.15597 | 0.0 | 5.65 Comm | 0.09175 | 0.09175 | 0.09175 | 0.0 | 3.32 Output | 0.00025225 | 0.00025225 | 0.00025225 | 0.0 | 0.01 Modify | 0.0010109 | 0.0010109 | 0.0010109 | 0.0 | 0.04 Other | | 0.3076 | | | 11.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48167 ave 48167 max 48167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48167 Ave neighs/atom = 415.233 Neighbor list builds = 76 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1664623 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1664623 -128.41034 -128.41034 50.820158 -13.665346 3.4333754 162.69244 -128.41034 0 1664700 -128.41134 -128.41134 -0.25861199 0.054072366 0.7410948 -1.5710031 -128.41134 0 1664800 -128.41136 -128.41136 0.050408775 0.24444855 0.085766847 -0.17898907 -128.41136 0 1664900 -128.41136 -128.41136 0.028710411 -0.07664226 0.01853883 0.14423466 -128.41136 0 1665000 -128.41136 -128.41136 -0.00066078192 -0.0067902217 0.0042604003 0.00054747563 -128.41136 0 1665100 -128.41136 -128.41136 0.00041023149 0.00053008911 0.00034186691 0.00035873845 -128.41136 0 1665200 -128.41136 -128.41136 1.7813953e-06 1.6053778e-06 1.9834749e-06 1.7553333e-06 -128.41136 0 1665300 -128.41136 -128.41136 -3.2432192e-09 -7.7033565e-09 9.3913439e-09 -1.1417645e-08 -128.41136 0 1665346 -128.41136 -128.41136 -3.9464774e-09 -2.2876012e-08 6.1263763e-09 4.9102033e-09 -128.41136 0 Loop time of 2.33311 on 1 procs for 723 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.410337828 -128.411362722 -128.411362722 Force two-norm initial, final = 0.467234 6.81073e-11 Force max component initial, final = 0.456852 6.42507e-11 Final line search alpha, max atom move = 1 6.42507e-11 Iterations, force evaluations = 723 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8699 | 1.8699 | 1.8699 | 0.0 | 80.15 Neigh | 0.18393 | 0.18393 | 0.18393 | 0.0 | 7.88 Comm | 0.088683 | 0.088683 | 0.088683 | 0.0 | 3.80 Output | 0.00017023 | 0.00017023 | 0.00017023 | 0.0 | 0.01 Modify | 0.0009017 | 0.0009017 | 0.0009017 | 0.0 | 0.04 Other | | 0.1895 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48167 ave 48167 max 48167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48167 Ave neighs/atom = 415.233 Neighbor list builds = 70 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1665346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1665346 -128.39554 -128.39554 31.154498 -10.145581 2.9200308 100.68904 -128.39554 0 1665400 -128.39591 -128.39591 1.6064264 0.57164822 1.9601201 2.2875109 -128.39591 0 1665500 -128.39594 -128.39594 0.054382042 0.99817759 -0.16688626 -0.66814521 -128.39594 0 1665600 -128.39594 -128.39594 -0.090754803 -0.057878645 -0.15955798 -0.054827786 -128.39594 0 1665700 -128.39594 -128.39594 0.00057388201 0.0078957251 0.005582475 -0.011756554 -128.39594 0 1665800 -128.39594 -128.39594 0.014594131 -0.028619186 0.030651813 0.041749766 -128.39594 0 1665900 -128.39594 -128.39594 6.8983513e-05 0.00010416263 1.5004709e-05 8.7783198e-05 -128.39594 0 1666000 -128.39594 -128.39594 1.8948338e-05 4.2240169e-05 1.2342026e-05 2.2628201e-06 -128.39594 0 1666100 -128.39594 -128.39594 1.558255e-08 4.1775964e-07 -2.3397447e-07 -1.3703752e-07 -128.39594 0 1666181 -128.39594 -128.39594 3.0103382e-08 3.1179444e-08 2.4588989e-08 3.4541712e-08 -128.39594 0 Loop time of 2.62093 on 1 procs for 835 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.39553883 -128.395937682 -128.395937682 Force two-norm initial, final = 0.289655 1.47952e-10 Force max component initial, final = 0.282796 9.70145e-11 Final line search alpha, max atom move = 1 9.70145e-11 Iterations, force evaluations = 835 1670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.005 | 2.005 | 2.005 | 0.0 | 76.50 Neigh | 0.14778 | 0.14778 | 0.14778 | 0.0 | 5.64 Comm | 0.12675 | 0.12675 | 0.12675 | 0.0 | 4.84 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.01 Modify | 0.00099659 | 0.00099659 | 0.00099659 | 0.0 | 0.04 Other | | 0.3402 | | | 12.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48191 ave 48191 max 48191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48191 Ave neighs/atom = 415.44 Neighbor list builds = 76 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1666181 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1666181 -128.38958 -128.38958 12.216224 -3.1891285 0.23344301 39.604358 -128.38958 0 1666200 -128.38964 -128.38964 -2.0756016 -0.67548143 -1.9687813 -3.5825421 -128.38964 0 1666300 -128.38965 -128.38965 -0.12208465 -0.051098376 -0.075270391 -0.23988518 -128.38965 0 1666400 -128.38965 -128.38965 0.026420716 -0.018131174 0.099799318 -0.0024059961 -128.38965 0 1666500 -128.38965 -128.38965 -0.18008876 -0.13859339 -0.12847336 -0.27319953 -128.38965 0 1666600 -128.38965 -128.38965 -0.0042134635 -0.0056211507 -0.0043653012 -0.0026539385 -128.38965 0 1666700 -128.38965 -128.38965 -5.0671313e-05 0.00044325763 -0.00029249472 -0.00030277685 -128.38965 0 1666800 -128.38965 -128.38965 -1.6716158e-07 3.5981016e-06 -2.2367512e-06 -1.8628351e-06 -128.38965 0 1666900 -128.38965 -128.38965 2.4631768e-07 3.4148836e-07 -5.0403955e-07 9.0150423e-07 -128.38965 0 1666996 -128.38965 -128.38965 3.8204666e-09 -2.6811575e-09 4.5508943e-09 9.5916632e-09 -128.38965 0 Loop time of 2.49507 on 1 procs for 815 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.389580307 -128.389645933 -128.389645933 Force two-norm initial, final = 0.113805 3.72234e-11 Force max component initial, final = 0.111247 2.69425e-11 Final line search alpha, max atom move = 1 2.69425e-11 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9517 | 1.9517 | 1.9517 | 0.0 | 78.22 Neigh | 0.099263 | 0.099263 | 0.099263 | 0.0 | 3.98 Comm | 0.12433 | 0.12433 | 0.12433 | 0.0 | 4.98 Output | 0.00019455 | 0.00019455 | 0.00019455 | 0.0 | 0.01 Modify | 0.00093031 | 0.00093031 | 0.00093031 | 0.0 | 0.04 Other | | 0.3187 | | | 12.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48191 ave 48191 max 48191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48191 Ave neighs/atom = 415.44 Neighbor list builds = 38 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1666996 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1666996 -128.39242 -128.39242 -3.5522892 4.482287 0.59785579 -15.73701 -128.39242 0 1667000 -128.39243 -128.39243 13.338469 11.920114 23.306527 4.7887663 -128.39243 0 1667100 -128.39244 -128.39244 -0.28473272 -0.12024177 -0.43451686 -0.29943952 -128.39244 0 1667200 -128.39244 -128.39244 0.006504762 0.016325746 0.019667547 -0.016479007 -128.39244 0 1667300 -128.39244 -128.39244 -0.01092146 -0.011203865 -0.011646128 -0.0099143883 -128.39244 0 1667328 -128.39244 -128.39244 -0.0017825998 0.0026089306 0.0066029442 -0.014559674 -128.39244 0 Loop time of 1.06281 on 1 procs for 332 steps with 116 atoms 48.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.392423892 -128.392435172 -128.392435172 Force two-norm initial, final = 0.0469176 4.68729e-05 Force max component initial, final = 0.0442066 4.08995e-05 Final line search alpha, max atom move = 1 4.08995e-05 Iterations, force evaluations = 332 664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92351 | 0.92351 | 0.92351 | 0.0 | 86.89 Neigh | 0.026645 | 0.026645 | 0.026645 | 0.0 | 2.51 Comm | 0.028261 | 0.028261 | 0.028261 | 0.0 | 2.66 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.01 Modify | 0.00041032 | 0.00041032 | 0.00041032 | 0.0 | 0.04 Other | | 0.08388 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48199 ave 48199 max 48199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48199 Ave neighs/atom = 415.509 Neighbor list builds = 14 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1667328 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1667328 -128.40403 -128.40403 -23.30251 5.7733161 -1.5481932 -74.132654 -128.40403 0 1667400 -128.40425 -128.40425 -0.13040751 1.2480473 -1.5776095 -0.061660325 -128.40425 0 1667500 -128.40426 -128.40426 -0.22326155 0.025011444 -0.11512021 -0.57967587 -128.40426 0 1667600 -128.40426 -128.40426 0.091774761 0.15453575 0.21044297 -0.089654443 -128.40426 0 1667700 -128.40426 -128.40426 0.0055281154 -0.00023272928 -0.0022268266 0.019043902 -128.40426 0 1667800 -128.40426 -128.40426 -1.9746731e-05 -2.2136557e-05 -1.9235673e-05 -1.7867964e-05 -128.40426 0 1667900 -128.40426 -128.40426 2.6200416e-07 1.3602128e-07 2.3436448e-07 4.1562672e-07 -128.40426 0 1668000 -128.40426 -128.40426 8.515053e-09 1.2164434e-08 2.5707741e-09 1.0809951e-08 -128.40426 0 1668042 -128.40426 -128.40426 9.0256607e-10 5.1532517e-10 1.2779944e-09 9.1437858e-10 -128.40426 0 Loop time of 2.26551 on 1 procs for 714 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.404028522 -128.404256296 -128.404256296 Force two-norm initial, final = 0.212801 6.76139e-12 Force max component initial, final = 0.208242 3.58964e-12 Final line search alpha, max atom move = 1 3.58964e-12 Iterations, force evaluations = 714 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.847 | 1.847 | 1.847 | 0.0 | 81.53 Neigh | 0.17326 | 0.17326 | 0.17326 | 0.0 | 7.65 Comm | 0.043482 | 0.043482 | 0.043482 | 0.0 | 1.92 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.01 Modify | 0.00081825 | 0.00081825 | 0.00081825 | 0.0 | 0.04 Other | | 0.2008 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48199 ave 48199 max 48199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48199 Ave neighs/atom = 415.509 Neighbor list builds = 78 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1668042 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1668042 -128.42456 -128.42456 -39.438938 13.246522 -2.6728789 -128.89046 -128.42456 0 1668100 -128.42524 -128.42524 0.21606711 -15.461003 3.6703226 12.438882 -128.42524 0 1668200 -128.42527 -128.42527 -0.13675505 -0.37968565 0.050042286 -0.080621769 -128.42527 0 1668300 -128.42527 -128.42527 -0.014429185 -0.1100906 -0.044013551 0.11081659 -128.42527 0 1668400 -128.42527 -128.42527 -0.0022353765 -0.0016798812 -0.0076547963 0.0026285481 -128.42527 0 1668500 -128.42527 -128.42527 -0.0093280737 -0.023160509 -0.008501673 0.0036779607 -128.42527 0 1668600 -128.42527 -128.42527 -0.0021292555 -0.0034946189 0.0013707067 -0.0042638543 -128.42527 0 1668700 -128.42527 -128.42527 -1.4752466e-05 -1.9024686e-05 -4.0492268e-05 1.5259558e-05 -128.42527 0 1668800 -128.42527 -128.42527 -8.4120849e-07 -1.617997e-05 5.14595e-06 8.5103944e-06 -128.42527 0 1668888 -128.42527 -128.42527 -3.2320014e-09 -1.6469884e-09 -9.4809257e-09 1.4319098e-09 -128.42527 0 Loop time of 2.71249 on 1 procs for 846 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.424564695 -128.425270501 -128.425270501 Force two-norm initial, final = 0.370826 3.07895e-11 Force max component initial, final = 0.362025 2.6626e-11 Final line search alpha, max atom move = 1 2.6626e-11 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2691 | 2.2691 | 2.2691 | 0.0 | 83.65 Neigh | 0.13528 | 0.13528 | 0.13528 | 0.0 | 4.99 Comm | 0.077294 | 0.077294 | 0.077294 | 0.0 | 2.85 Output | 0.00021625 | 0.00021625 | 0.00021625 | 0.0 | 0.01 Modify | 0.0010359 | 0.0010359 | 0.0010359 | 0.0 | 0.04 Other | | 0.2296 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48199 ave 48199 max 48199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48199 Ave neighs/atom = 415.509 Neighbor list builds = 84 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1668888 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1668888 -128.45434 -128.45434 -57.697537 14.527214 -3.7850164 -183.83481 -128.45434 0 1668900 -128.45553 -128.45553 -18.750675 -13.14171 -23.03925 -20.071066 -128.45553 0 1669000 -128.4558 -128.4558 0.16716147 1.4826882 0.084041826 -1.0652456 -128.4558 0 1669100 -128.4558 -128.4558 -0.038052044 0.092462274 -0.58194205 0.37532365 -128.4558 0 1669200 -128.4558 -128.4558 -0.079235049 -0.15982918 0.0086957357 -0.0865717 -128.4558 0 1669300 -128.4558 -128.4558 0.055821891 0.043536693 0.068027373 0.055901606 -128.4558 0 1669400 -128.4558 -128.4558 -0.0001073769 -0.00046103654 -0.0003842201 0.00052312593 -128.4558 0 1669500 -128.4558 -128.4558 -2.3830664e-06 -1.8405071e-06 -4.1297137e-06 -1.1789784e-06 -128.4558 0 1669600 -128.4558 -128.4558 2.0493002e-08 3.1524708e-08 2.574655e-08 4.2077497e-09 -128.4558 0 1669700 -128.4558 -128.4558 -1.072673e-08 -5.5269443e-09 -2.2200544e-08 -4.4527018e-09 -128.4558 0 1669718 -128.4558 -128.4558 -8.7543497e-10 -9.6480713e-10 -1.8562127e-10 -1.4758765e-09 -128.4558 0 Loop time of 2.66025 on 1 procs for 830 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.454342589 -128.455802586 -128.455802586 Force two-norm initial, final = 0.52775 5.33013e-12 Force max component initial, final = 0.516269 4.14473e-12 Final line search alpha, max atom move = 1 4.14473e-12 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.146 | 2.146 | 2.146 | 0.0 | 80.67 Neigh | 0.18645 | 0.18645 | 0.18645 | 0.0 | 7.01 Comm | 0.07931 | 0.07931 | 0.07931 | 0.0 | 2.98 Output | 0.00026774 | 0.00026774 | 0.00026774 | 0.0 | 0.01 Modify | 0.00097322 | 0.00097322 | 0.00097322 | 0.0 | 0.04 Other | | 0.2472 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48199 ave 48199 max 48199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48199 Ave neighs/atom = 415.509 Neighbor list builds = 82 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1669718 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1669718 -128.49372 -128.49372 -75.143683 17.940049 -5.752822 -237.61828 -128.49372 0 1669800 -128.49615 -128.49615 1.3007672 4.2437633 -7.1662637 6.8248021 -128.49615 0 1669900 -128.4962 -128.4962 -1.320664 -1.4545021 -0.7185548 -1.7889351 -128.4962 0 1670000 -128.49621 -128.49621 0.22348899 0.31988935 0.0089424557 0.34163516 -128.49621 0 1670100 -128.49621 -128.49621 -0.063239917 -0.39686416 0.062601985 0.14454242 -128.49621 0 1670200 -128.49621 -128.49621 0.047111864 0.094570243 0.028662641 0.018102708 -128.49621 0 1670300 -128.49621 -128.49621 0.023638686 0.053651977 -0.069499775 0.086763855 -128.49621 0 1670400 -128.49621 -128.49621 -0.028422163 -0.068885358 -0.051629646 0.035248515 -128.49621 0 1670500 -128.49621 -128.49621 0.0019417069 7.1206681e-05 0.020113509 -0.014359595 -128.49621 0 1670600 -128.49621 -128.49621 0.0016312441 0.0026479564 -0.0043510171 0.0065967929 -128.49621 0 1670662 -128.49621 -128.49621 0.00023731437 -8.7684092e-05 3.637679e-05 0.0007632504 -128.49621 0 Loop time of 3.069 on 1 procs for 944 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.4937192 -128.496205712 -128.496205712 Force two-norm initial, final = 0.681971 2.5981e-06 Force max component initial, final = 0.667154 2.14295e-06 Final line search alpha, max atom move = 1 2.14295e-06 Iterations, force evaluations = 944 1888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5407 | 2.5407 | 2.5407 | 0.0 | 82.79 Neigh | 0.18334 | 0.18334 | 0.18334 | 0.0 | 5.97 Comm | 0.11814 | 0.11814 | 0.11814 | 0.0 | 3.85 Output | 0.00021648 | 0.00021648 | 0.00021648 | 0.0 | 0.01 Modify | 0.0011644 | 0.0011644 | 0.0011644 | 0.0 | 0.04 Other | | 0.2254 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48271 ave 48271 max 48271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48271 Ave neighs/atom = 416.129 Neighbor list builds = 98 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1670662 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1670662 -128.54319 -128.54319 -89.228461 21.65891 -2.3667855 -286.97751 -128.54319 0 1670700 -128.54665 -128.54665 6.9579077 -1.5001277 16.03325 6.3406011 -128.54665 0 1670800 -128.54693 -128.54693 0.97858451 1.9781347 0.20868479 0.74893406 -128.54693 0 1670900 -128.54694 -128.54694 0.51887378 1.281669 0.63591454 -0.3609622 -128.54694 0 1671000 -128.54694 -128.54694 0.20191022 -0.06908498 0.6691479 0.0056677311 -128.54694 0 1671100 -128.54694 -128.54694 -0.00018082273 -0.00018893801 0.00028438901 -0.0006379192 -128.54694 0 1671200 -128.54694 -128.54694 -8.9686417e-05 0.00021582227 -0.00035466761 -0.00013021391 -128.54694 0 1671300 -128.54694 -128.54694 -3.0363196e-08 -1.9381519e-08 6.8665228e-08 -1.403733e-07 -128.54694 0 1671349 -128.54694 -128.54694 1.3431636e-08 1.3235754e-07 -1.2700017e-07 3.4937537e-08 -128.54694 0 Loop time of 2.35819 on 1 procs for 687 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.543192273 -128.546943076 -128.546943076 Force two-norm initial, final = 0.82365 5.48251e-10 Force max component initial, final = 0.805494 3.71352e-10 Final line search alpha, max atom move = 1 3.71352e-10 Iterations, force evaluations = 687 1374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7816 | 1.7816 | 1.7816 | 0.0 | 75.55 Neigh | 0.33429 | 0.33429 | 0.33429 | 0.0 | 14.18 Comm | 0.074101 | 0.074101 | 0.074101 | 0.0 | 3.14 Output | 0.00017834 | 0.00017834 | 0.00017834 | 0.0 | 0.01 Modify | 0.00082088 | 0.00082088 | 0.00082088 | 0.0 | 0.03 Other | | 0.1672 | | | 7.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48327 ave 48327 max 48327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48327 Ave neighs/atom = 416.612 Neighbor list builds = 128 Dangerous builds = 88 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1671349 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1671349 -128.60311 -128.60311 -107.52332 19.95296 -3.8903813 -338.63255 -128.60311 0 1671400 -128.60817 -128.60817 -22.969866 15.278951 -31.111099 -53.077451 -128.60817 0 1671500 -128.6084 -128.6084 2.2935949 0.11168604 3.2277912 3.5413074 -128.6084 0 1671600 -128.60841 -128.60841 0.15527289 0.81957046 -0.21696266 -0.13678913 -128.60841 0 1671700 -128.60841 -128.60841 -0.046636639 -0.029152263 -0.032419272 -0.078338383 -128.60841 0 1671800 -128.60841 -128.60841 0.043855995 0.093048932 0.04470268 -0.0061836278 -128.60841 0 1671895 -128.60841 -128.60841 -0.00050856234 -0.0009809337 0.0015563501 -0.0021011034 -128.60841 0 Loop time of 1.8204 on 1 procs for 546 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.603108152 -128.608405724 -128.608405724 Force two-norm initial, final = 0.970686 8.16745e-06 Force max component initial, final = 0.950132 5.8953e-06 Final line search alpha, max atom move = 1 5.8953e-06 Iterations, force evaluations = 546 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3962 | 1.3962 | 1.3962 | 0.0 | 76.70 Neigh | 0.17905 | 0.17905 | 0.17905 | 0.0 | 9.84 Comm | 0.05811 | 0.05811 | 0.05811 | 0.0 | 3.19 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.01 Modify | 0.00063586 | 0.00063586 | 0.00063586 | 0.0 | 0.03 Other | | 0.1863 | | | 10.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48319 ave 48319 max 48319 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48319 Ave neighs/atom = 416.543 Neighbor list builds = 100 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1671895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1671895 -128.67364 -128.67364 -125.12704 16.823754 -6.3445446 -385.86031 -128.67364 0 1671900 -128.67821 -128.67821 -58.74579 9.1427245 11.078041 -196.45813 -128.67821 0 1672000 -128.68055 -128.68055 -2.4628911 -0.18311575 -0.96788895 -6.2376685 -128.68055 0 1672100 -128.68066 -128.68066 -0.51019434 -1.9230276 -0.63419153 1.0266361 -128.68066 0 1672200 -128.68066 -128.68066 0.071636911 -0.20274421 0.055473801 0.36218115 -128.68066 0 1672300 -128.68066 -128.68066 -0.22609472 -0.47180539 0.012040682 -0.21851946 -128.68066 0 1672400 -128.68066 -128.68066 0.026279004 0.15933768 0.040978372 -0.12147904 -128.68066 0 1672500 -128.68066 -128.68066 0.0032222744 0.0081335973 0.0019445491 -0.00041132323 -128.68066 0 1672517 -128.68066 -128.68066 0.0024323707 0.0085083822 0.00025032962 -0.0014615997 -128.68066 0 Loop time of 2.18829 on 1 procs for 622 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.673636232 -128.680659601 -128.680659601 Force two-norm initial, final = 1.10521 3.02095e-05 Force max component initial, final = 1.08218 2.3849e-05 Final line search alpha, max atom move = 1 2.3849e-05 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5665 | 1.5665 | 1.5665 | 0.0 | 71.58 Neigh | 0.3349 | 0.3349 | 0.3349 | 0.0 | 15.30 Comm | 0.057956 | 0.057956 | 0.057956 | 0.0 | 2.65 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.01 Modify | 0.00073314 | 0.00073314 | 0.00073314 | 0.0 | 0.03 Other | | 0.228 | | | 10.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48367 ave 48367 max 48367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48367 Ave neighs/atom = 416.957 Neighbor list builds = 134 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1672517 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1672517 -128.75446 -128.75446 -141.58016 11.839504 -6.0722694 -430.5077 -128.75446 0 1672600 -128.76312 -128.76312 -15.077092 -31.90821 7.0972534 -20.42032 -128.76312 0 1672700 -128.76327 -128.76327 1.6103062 0.23482959 2.9634559 1.6326331 -128.76327 0 1672800 -128.76328 -128.76328 0.076592874 0.074471596 0.16278556 -0.0074785356 -128.76328 0 1672900 -128.76328 -128.76328 0.0070771575 0.075810012 0.047832105 -0.10241064 -128.76328 0 1673000 -128.76328 -128.76328 0.015214219 0.019858205 0.18764433 -0.16185988 -128.76328 0 1673100 -128.76328 -128.76328 -0.02590426 -0.061946363 -0.030176251 0.014409835 -128.76328 0 1673200 -128.76328 -128.76328 0.0088762015 0.0025114874 -0.048412332 0.072529449 -128.76328 0 1673300 -128.76328 -128.76328 8.1680081e-05 0.00019798346 -0.00010142199 0.00014847877 -128.76328 0 1673310 -128.76328 -128.76328 7.2677481e-06 7.8284095e-07 7.7967698e-05 -5.6947294e-05 -128.76328 0 Loop time of 2.77375 on 1 procs for 793 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.75446431 -128.76327626 -128.76327626 Force two-norm initial, final = 1.23186 1.23309e-06 Force max component initial, final = 1.2068 2.98972e-07 Final line search alpha, max atom move = 1 2.98972e-07 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0841 | 2.0841 | 2.0841 | 0.0 | 75.14 Neigh | 0.37413 | 0.37413 | 0.37413 | 0.0 | 13.49 Comm | 0.055075 | 0.055075 | 0.055075 | 0.0 | 1.99 Output | 0.00021267 | 0.00021267 | 0.00021267 | 0.0 | 0.01 Modify | 0.00097227 | 0.00097227 | 0.00097227 | 0.0 | 0.04 Other | | 0.2593 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48403 ave 48403 max 48403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48403 Ave neighs/atom = 417.267 Neighbor list builds = 162 Dangerous builds = 108 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1673310 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1673310 -128.84426 -128.84426 -150.46701 5.3344499 -1.7050176 -455.03046 -128.84426 0 1673400 -128.85419 -128.85419 -3.2689863 1.8749603 -7.9183816 -3.7635375 -128.85419 0 1673500 -128.85444 -128.85444 -0.094038399 -0.7709208 0.46410776 0.024697842 -128.85444 0 1673600 -128.85444 -128.85444 0.074344374 -0.028017805 0.12993484 0.12111609 -128.85444 0 1673700 -128.85444 -128.85444 0.12528309 0.096410615 0.050711607 0.22872706 -128.85444 0 1673800 -128.85444 -128.85444 0.001163344 0.00061905112 -0.0025876695 0.0054586504 -128.85444 0 1673808 -128.85444 -128.85444 0.0017102151 0.00010491991 -0.00085486564 0.0058805911 -128.85444 0 Loop time of 1.82156 on 1 procs for 498 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.844262036 -128.854442067 -128.854442067 Force two-norm initial, final = 1.30198 1.66844e-05 Force max component initial, final = 1.27484 1.64762e-05 Final line search alpha, max atom move = 1 1.64762e-05 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2884 | 1.2884 | 1.2884 | 0.0 | 70.73 Neigh | 0.275 | 0.275 | 0.275 | 0.0 | 15.10 Comm | 0.092419 | 0.092419 | 0.092419 | 0.0 | 5.07 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.01 Modify | 0.00060844 | 0.00060844 | 0.00060844 | 0.0 | 0.03 Other | | 0.165 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48403 ave 48403 max 48403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48403 Ave neighs/atom = 417.267 Neighbor list builds = 124 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1673808 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1673808 -128.93936 -128.93936 -155.397 -8.205678 4.0399133 -462.02524 -128.93936 0 1673900 -128.95002 -128.95002 -1.2813934 31.367126 -33.804245 -1.4070615 -128.95002 0 1674000 -128.95012 -128.95012 1.0734859 1.0359882 0.23891775 1.9455517 -128.95012 0 1674100 -128.95013 -128.95013 0.032178039 0.036239329 0.080444741 -0.020149953 -128.95013 0 1674200 -128.95013 -128.95013 -0.0012285508 0.031958994 0.023214105 -0.058858751 -128.95013 0 1674300 -128.95013 -128.95013 -0.00091297534 -0.0026208853 0.0087941251 -0.0089121658 -128.95013 0 1674400 -128.95013 -128.95013 -0.00040969232 -0.0020259158 -0.00098061511 0.0017774539 -128.95013 0 1674500 -128.95013 -128.95013 -0.0030516952 0.031186145 -0.0087386447 -0.031602586 -128.95013 0 1674600 -128.95013 -128.95013 0.00053821278 0.00024513608 0.00083742585 0.0005320764 -128.95013 0 1674627 -128.95013 -128.95013 6.8141463e-05 -0.00025639212 -0.0011165136 0.0015773301 -128.95013 0 Loop time of 2.29158 on 1 procs for 819 steps with 116 atoms 59.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.939364937 -128.950128996 -128.950128996 Force two-norm initial, final = 1.32245 5.48029e-06 Force max component initial, final = 1.2937 4.41695e-06 Final line search alpha, max atom move = 1 4.41695e-06 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.692 | 1.692 | 1.692 | 0.0 | 73.84 Neigh | 0.22517 | 0.22517 | 0.22517 | 0.0 | 9.83 Comm | 0.071401 | 0.071401 | 0.071401 | 0.0 | 3.12 Output | 0.00021148 | 0.00021148 | 0.00021148 | 0.0 | 0.01 Modify | 0.00091481 | 0.00091481 | 0.00091481 | 0.0 | 0.04 Other | | 0.3019 | | | 13.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48427 ave 48427 max 48427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48427 Ave neighs/atom = 417.474 Neighbor list builds = 138 Dangerous builds = 91 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1674627 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1674627 -129.03336 -129.03336 -152.01769 -26.409756 11.666901 -441.31022 -129.03336 0 1674700 -129.04296 -129.04296 -3.0172779 -5.5940262 -0.7221972 -2.7356101 -129.04296 0 1674800 -129.04327 -129.04327 0.75368905 3.6149819 1.3236009 -2.6775157 -129.04327 0 1674900 -129.04328 -129.04328 -0.56409179 -1.3221648 -0.75773888 0.38762828 -129.04328 0 1675000 -129.04328 -129.04328 0.2301382 0.26030669 0.19393111 0.2361768 -129.04328 0 1675100 -129.04328 -129.04328 -0.027692274 -0.023171282 -0.058108458 -0.0017970811 -129.04328 0 1675200 -129.04328 -129.04328 -0.012363506 -0.0099350332 -0.014732578 -0.012422906 -129.04328 0 1675300 -129.04328 -129.04328 -0.094259815 -0.13663932 -0.0091173025 -0.13702282 -129.04328 0 1675344 -129.04328 -129.04328 -0.008109451 0.00081746026 0.0023463366 -0.02749215 -129.04328 0 Loop time of 2.45811 on 1 procs for 717 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.03336179 -129.043280491 -129.043280491 Force two-norm initial, final = 1.2655 0.000108911 Force max component initial, final = 1.235 7.69431e-05 Final line search alpha, max atom move = 1 7.69431e-05 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6811 | 1.6811 | 1.6811 | 0.0 | 68.39 Neigh | 0.39908 | 0.39908 | 0.39908 | 0.0 | 16.24 Comm | 0.12451 | 0.12451 | 0.12451 | 0.0 | 5.07 Output | 0.00017548 | 0.00017548 | 0.00017548 | 0.0 | 0.01 Modify | 0.00081491 | 0.00081491 | 0.00081491 | 0.0 | 0.03 Other | | 0.2524 | | | 10.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48432 ave 48432 max 48432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48432 Ave neighs/atom = 417.517 Neighbor list builds = 162 Dangerous builds = 109 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1675344 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1675344 -129.11627 -129.11627 -132.90321 -46.783124 26.185706 -378.11222 -129.11627 0 1675400 -129.12311 -129.12311 -0.55981719 -18.142502 18.755845 -2.2927943 -129.12311 0 1675500 -129.12342 -129.12342 1.2790589 1.6267694 1.0287095 1.181698 -129.12342 0 1675600 -129.12349 -129.12349 -0.18258044 1.4303212 -1.7153373 -0.2627252 -129.12349 0 1675700 -129.12349 -129.12349 -0.020120042 0.11912823 -0.24232414 0.062835793 -129.12349 0 1675800 -129.12349 -129.12349 -0.018025195 -0.044112956 0.010060442 -0.020023072 -129.12349 0 1675842 -129.12349 -129.12349 -0.0012371201 0.0022218494 -0.0027327336 -0.0032004761 -129.12349 0 Loop time of 1.93213 on 1 procs for 498 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.116269303 -129.123489248 -129.123489248 Force two-norm initial, final = 1.0923 1.85732e-05 Force max component initial, final = 1.05758 8.95261e-06 Final line search alpha, max atom move = 1 8.95261e-06 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2916 | 1.2916 | 1.2916 | 0.0 | 66.85 Neigh | 0.35281 | 0.35281 | 0.35281 | 0.0 | 18.26 Comm | 0.064353 | 0.064353 | 0.064353 | 0.0 | 3.33 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.01 Modify | 0.00062943 | 0.00062943 | 0.00062943 | 0.0 | 0.03 Other | | 0.2225 | | | 11.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48484 ave 48484 max 48484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48484 Ave neighs/atom = 417.966 Neighbor list builds = 166 Dangerous builds = 122 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1675842 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1675842 -129.17526 -129.17526 -92.634873 -65.350312 46.002774 -258.55708 -129.17526 0 1675900 -129.1785 -129.1785 -5.8058349 -4.2820586 -11.722662 -1.4127846 -129.1785 0 1676000 -129.17863 -129.17863 -0.7881676 -0.6235547 1.4039759 -3.144924 -129.17863 0 1676100 -129.17864 -129.17864 -0.078982554 0.02494705 -0.043756531 -0.21813818 -129.17864 0 1676200 -129.17864 -129.17864 0.0032919625 0.0064145168 -0.0016837656 0.0051451363 -129.17864 0 1676300 -129.17864 -129.17864 2.6585338e-05 -5.2111431e-06 -7.0315113e-05 0.00015528227 -129.17864 0 1676400 -129.17864 -129.17864 9.7781387e-08 -2.4197651e-06 3.055947e-06 -3.4283775e-07 -129.17864 0 1676500 -129.17864 -129.17864 4.736434e-09 -3.2184969e-08 3.1355688e-08 1.5038583e-08 -129.17864 0 1676543 -129.17864 -129.17864 -1.4318148e-09 -3.7919791e-09 4.3413414e-09 -4.8448065e-09 -129.17864 0 Loop time of 2.40019 on 1 procs for 701 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.175263889 -129.178640627 -129.178640627 Force two-norm initial, final = 0.773288 4.99838e-11 Force max component initial, final = 0.722874 1.35461e-11 Final line search alpha, max atom move = 1 1.35461e-11 Iterations, force evaluations = 701 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8072 | 1.8072 | 1.8072 | 0.0 | 75.30 Neigh | 0.24811 | 0.24811 | 0.24811 | 0.0 | 10.34 Comm | 0.098909 | 0.098909 | 0.098909 | 0.0 | 4.12 Output | 0.0001862 | 0.0001862 | 0.0001862 | 0.0 | 0.01 Modify | 0.00088024 | 0.00088024 | 0.00088024 | 0.0 | 0.04 Other | | 0.2449 | | | 10.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48484 ave 48484 max 48484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48484 Ave neighs/atom = 417.966 Neighbor list builds = 128 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1676543 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1676543 -129.1999 -129.1999 -39.795033 -83.752394 68.532313 -104.16502 -129.1999 0 1676600 -129.20041 -129.20041 -0.2631702 0.59980084 0.49712786 -1.8864393 -129.20041 0 1676700 -129.20044 -129.20044 -0.77019836 1.7980844 -0.97181713 -3.1368623 -129.20044 0 1676800 -129.20044 -129.20044 -0.33092347 -0.2105188 -1.0362652 0.25401359 -129.20044 0 1676900 -129.20045 -129.20045 0.8099756 0.78787464 -0.00039378098 1.6424459 -129.20045 0 1677000 -129.20045 -129.20045 0.044056028 0.024568962 0.072222728 0.035376393 -129.20045 0 1677100 -129.20045 -129.20045 0.019988788 0.018394741 0.0077207429 0.03385088 -129.20045 0 1677200 -129.20045 -129.20045 0.13534574 0.2041275 0.090168974 0.11174075 -129.20045 0 1677300 -129.20045 -129.20045 -8.3896094e-05 0.00083262 0.0003277743 -0.0014120826 -129.20045 0 1677400 -129.20045 -129.20045 0.00043769235 0.00042320589 0.00035731623 0.00053255495 -129.20045 0 1677500 -129.20045 -129.20045 4.2728873e-07 4.7044996e-07 4.8705214e-07 3.2436409e-07 -129.20045 0 1677600 -129.20045 -129.20045 -6.5599409e-08 -7.0226391e-08 -7.0435873e-08 -5.6135962e-08 -129.20045 0 1677651 -129.20045 -129.20045 1.1707875e-09 5.8304526e-09 2.0810283e-09 -4.3991185e-09 -129.20045 0 Loop time of 3.73862 on 1 procs for 1108 steps with 116 atoms 47.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.199897935 -129.200445632 -129.200445632 Force two-norm initial, final = 0.424697 2.78229e-11 Force max component initial, final = 0.291142 1.62964e-11 Final line search alpha, max atom move = 1 1.62964e-11 Iterations, force evaluations = 1108 2216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9519 | 2.9519 | 2.9519 | 0.0 | 78.96 Neigh | 0.29728 | 0.29728 | 0.29728 | 0.0 | 7.95 Comm | 0.17991 | 0.17991 | 0.17991 | 0.0 | 4.81 Output | 0.00027871 | 0.00027871 | 0.00027871 | 0.0 | 0.01 Modify | 0.0012734 | 0.0012734 | 0.0012734 | 0.0 | 0.03 Other | | 0.308 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48484 ave 48484 max 48484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48484 Ave neighs/atom = 417.966 Neighbor list builds = 156 Dangerous builds = 99 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1677651 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1677651 -129.18887 -129.18887 16.795064 -91.637906 85.93467 56.088429 -129.18887 0 1677700 -129.18908 -129.18908 -0.71012718 1.1299101 0.056468494 -3.3167601 -129.18908 0 1677800 -129.18909 -129.18909 0.30098955 0.74734241 0.55582193 -0.4001957 -129.18909 0 1677900 -129.18909 -129.18909 0.094448448 -0.11324606 -0.005500719 0.40209212 -129.18909 0 1678000 -129.18909 -129.18909 -0.059945557 0.23185843 -0.065235217 -0.34645988 -129.18909 0 1678100 -129.18909 -129.18909 -0.044553973 -0.064675116 -0.034557036 -0.034429767 -129.18909 0 1678200 -129.18909 -129.18909 0.0038916491 -0.0051912022 0.010910681 0.0059554685 -129.18909 0 1678300 -129.18909 -129.18909 -0.00026979147 0.0037389301 0.0023684573 -0.0069167617 -129.18909 0 1678400 -129.18909 -129.18909 3.9204028e-05 0.00013850565 -0.00061657516 0.00059568159 -129.18909 0 1678493 -129.18909 -129.18909 -4.4289971e-10 -4.003376e-09 -9.1958703e-10 3.5942639e-09 -129.18909 0 Loop time of 2.34455 on 1 procs for 842 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.188874165 -129.189086412 -129.189086412 Force two-norm initial, final = 0.386294 4.16084e-10 Force max component initial, final = 0.256099 1.22437e-10 Final line search alpha, max atom move = 1 1.22437e-10 Iterations, force evaluations = 842 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.877 | 1.877 | 1.877 | 0.0 | 80.06 Neigh | 0.080883 | 0.080883 | 0.080883 | 0.0 | 3.45 Comm | 0.13348 | 0.13348 | 0.13348 | 0.0 | 5.69 Output | 0.00022411 | 0.00022411 | 0.00022411 | 0.0 | 0.01 Modify | 0.00086164 | 0.00086164 | 0.00086164 | 0.0 | 0.04 Other | | 0.2521 | | | 10.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48492 ave 48492 max 48492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48492 Ave neighs/atom = 418.034 Neighbor list builds = 50 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1678493 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1678493 -129.15109 -129.15109 64.666408 -87.322829 94.512975 186.80908 -129.15109 0 1678500 -129.15224 -129.15224 8.2934451 12.302588 2.1218967 10.455851 -129.15224 0 1678600 -129.15273 -129.15273 -1.3143305 -0.67925306 -2.6106851 -0.65305323 -129.15273 0 1678700 -129.15273 -129.15273 0.16082929 0.51413194 0.13067646 -0.16232054 -129.15273 0 1678800 -129.15273 -129.15273 0.18880424 -0.24480088 0.42611048 0.38510313 -129.15273 0 1678900 -129.15273 -129.15273 -0.16263984 -0.18187797 -0.11430811 -0.19173345 -129.15273 0 1679000 -129.15273 -129.15273 0.0030214213 0.030797518 -0.030271614 0.0085383601 -129.15273 0 1679062 -129.15273 -129.15273 2.4452942e-05 0.00029219536 -0.00016996155 -4.8874981e-05 -129.15273 0 Loop time of 1.72526 on 1 procs for 569 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.15108747 -129.152732985 -129.152732985 Force two-norm initial, final = 0.644964 1.78006e-06 Force max component initial, final = 0.522099 8.16955e-07 Final line search alpha, max atom move = 1 8.16955e-07 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4031 | 1.4031 | 1.4031 | 0.0 | 81.33 Neigh | 0.10508 | 0.10508 | 0.10508 | 0.0 | 6.09 Comm | 0.061457 | 0.061457 | 0.061457 | 0.0 | 3.56 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.01 Modify | 0.00060534 | 0.00060534 | 0.00060534 | 0.0 | 0.04 Other | | 0.1549 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48520 ave 48520 max 48520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48520 Ave neighs/atom = 418.276 Neighbor list builds = 80 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1679062 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1679062 -129.19633 -129.19633 -78.179158 -15.183202 -3.3284955 -216.02578 -129.19633 0 1679100 -129.1984 -129.1984 -11.040089 -3.8961274 12.210229 -41.434368 -129.1984 0 1679200 -129.19865 -129.19865 1.4233551 0.63258865 2.8971358 0.74034082 -129.19865 0 1679300 -129.19866 -129.19866 0.18654973 0.36017764 -0.20107513 0.40054667 -129.19866 0 1679400 -129.19866 -129.19866 -0.1264956 -0.087126207 -0.26894656 -0.023414038 -129.19866 0 1679500 -129.19866 -129.19866 -0.049631573 -0.068859346 -0.043016036 -0.037019338 -129.19866 0 1679600 -129.19866 -129.19866 -0.062040729 -0.035127731 -0.084288955 -0.066705502 -129.19866 0 1679700 -129.19866 -129.19866 0.021133483 0.02471122 -0.0115174 0.050206631 -129.19866 0 1679800 -129.19866 -129.19866 0.00032912038 0.0021967972 -0.00011521632 -0.0010942198 -129.19866 0 1679900 -129.19866 -129.19866 -0.00073607075 -0.00051430428 -0.0012311069 -0.00046280109 -129.19866 0 1680000 -129.19866 -129.19866 5.6279098e-06 -1.0847779e-06 -4.0365611e-06 2.2005068e-05 -129.19866 0 1680100 -129.19866 -129.19866 1.0882039e-09 8.9503389e-09 1.396828e-08 -1.9654007e-08 -129.19866 0 1680193 -129.19866 -129.19866 1.0876512e-08 7.1393326e-09 -9.2272924e-09 3.4717495e-08 -129.19866 0 Loop time of 3.3387 on 1 procs for 1131 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.196331319 -129.198658147 -129.198658147 Force two-norm initial, final = 0.620078 1.02542e-10 Force max component initial, final = 0.603863 9.70525e-11 Final line search alpha, max atom move = 1 9.70525e-11 Iterations, force evaluations = 1131 2262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6285 | 2.6285 | 2.6285 | 0.0 | 78.73 Neigh | 0.24711 | 0.24711 | 0.24711 | 0.0 | 7.40 Comm | 0.10877 | 0.10877 | 0.10877 | 0.0 | 3.26 Output | 0.00028181 | 0.00028181 | 0.00028181 | 0.0 | 0.01 Modify | 0.0012345 | 0.0012345 | 0.0012345 | 0.0 | 0.04 Other | | 0.3528 | | | 10.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48520 ave 48520 max 48520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48520 Ave neighs/atom = 418.276 Neighbor list builds = 134 Dangerous builds = 95 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1680193 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1680193 -129.15159 -129.15159 81.711474 -89.564134 103.75193 230.94662 -129.15159 0 1680200 -129.15327 -129.15327 27.795745 19.385012 38.771572 25.230651 -129.15327 0 1680300 -129.15401 -129.15401 -7.0668849 -10.542609 -1.8795615 -8.7784844 -129.15401 0 1680400 -129.15402 -129.15402 0.097037303 0.14348344 0.16544085 -0.017812377 -129.15402 0 1680500 -129.15402 -129.15402 0.30703804 0.092115622 0.10849872 0.72049979 -129.15402 0 1680600 -129.15402 -129.15402 0.029558196 0.0052010606 0.044552634 0.038920895 -129.15402 0 1680700 -129.15402 -129.15402 -0.022037585 -0.015442605 -0.025787497 -0.024882653 -129.15402 0 1680800 -129.15402 -129.15402 0.0036850861 0.0067011167 0.0028122088 0.0015419329 -129.15402 0 1680900 -129.15402 -129.15402 0.00030254338 -0.0012638381 -8.9176472e-05 0.0022606447 -129.15402 0 1681000 -129.15402 -129.15402 4.6183811e-05 -2.3321546e-06 7.3041583e-05 6.7842005e-05 -129.15402 0 1681100 -129.15402 -129.15402 1.3139038e-07 1.0074435e-07 1.7867463e-07 1.1475216e-07 -129.15402 0 1681142 -129.15402 -129.15402 -1.7541369e-08 -1.0446173e-07 1.2481466e-07 -7.2977029e-08 -129.15402 0 Loop time of 2.82625 on 1 procs for 949 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.151589763 -129.154022836 -129.154022836 Force two-norm initial, final = 0.76447 5.01097e-10 Force max component initial, final = 0.645418 3.48845e-10 Final line search alpha, max atom move = 1 3.48845e-10 Iterations, force evaluations = 949 1898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0677 | 2.0677 | 2.0677 | 0.0 | 73.16 Neigh | 0.26575 | 0.26575 | 0.26575 | 0.0 | 9.40 Comm | 0.17098 | 0.17098 | 0.17098 | 0.0 | 6.05 Output | 0.00026846 | 0.00026846 | 0.00026846 | 0.0 | 0.01 Modify | 0.0010889 | 0.0010889 | 0.0010889 | 0.0 | 0.04 Other | | 0.3205 | | | 11.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48472 ave 48472 max 48472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48472 Ave neighs/atom = 417.862 Neighbor list builds = 114 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1681142 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1681142 -129.09989 -129.09989 97.848753 -76.670841 97.247814 272.96929 -129.09989 0 1681200 -129.10295 -129.10295 -8.3823051 -7.5602437 -2.1986495 -15.388022 -129.10295 0 1681300 -129.10307 -129.10307 1.1703477 1.3084129 0.40797171 1.7946585 -129.10307 0 1681400 -129.10307 -129.10307 -0.74167481 -1.6467882 0.50448004 -1.0827163 -129.10307 0 1681500 -129.10308 -129.10308 -0.0001079105 -0.040676744 0.046338584 -0.0059855709 -129.10308 0 1681600 -129.10308 -129.10308 -0.0076036056 -0.013708301 0.074439268 -0.083541783 -129.10308 0 1681700 -129.10308 -129.10308 -0.00058634122 -0.00048578222 -0.00050769534 -0.00076554612 -129.10308 0 1681742 -129.10308 -129.10308 -5.7366727e-05 0.0001591039 -0.00025967485 -7.1529225e-05 -129.10308 0 Loop time of 1.92692 on 1 procs for 600 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.099894819 -129.103075192 -129.103075192 Force two-norm initial, final = 0.854463 8.81977e-07 Force max component initial, final = 0.763032 7.25993e-07 Final line search alpha, max atom move = 1 7.25993e-07 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3989 | 1.3989 | 1.3989 | 0.0 | 72.60 Neigh | 0.23832 | 0.23832 | 0.23832 | 0.0 | 12.37 Comm | 0.095606 | 0.095606 | 0.095606 | 0.0 | 4.96 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.01 Modify | 0.012975 | 0.012975 | 0.012975 | 0.0 | 0.67 Other | | 0.181 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48472 ave 48472 max 48472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48472 Ave neighs/atom = 417.862 Neighbor list builds = 142 Dangerous builds = 101 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1681742 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1681742 -129.05051 -129.05051 96.135199 -63.843998 83.815552 268.43404 -129.05051 0 1681800 -129.05343 -129.05343 2.9807023 13.591345 -1.6090448 -3.0401928 -129.05343 0 1681900 -129.05352 -129.05352 0.0099155319 0.28532462 0.020268163 -0.27584619 -129.05352 0 1682000 -129.05352 -129.05352 -0.099929936 -0.084473426 -0.0059560036 -0.20936038 -129.05352 0 1682100 -129.05353 -129.05353 0.070369543 0.069486428 0.070611771 0.071010431 -129.05353 0 1682200 -129.05353 -129.05353 -0.0017681302 0.0031825238 -0.0089844948 0.00049758025 -129.05353 0 1682300 -129.05353 -129.05353 0.0022027303 0.00029536041 0.0042726579 0.0020401726 -129.05353 0 1682400 -129.05353 -129.05353 8.1430309e-05 0.00073797256 -0.00074788558 0.00025420395 -129.05353 0 1682410 -129.05353 -129.05353 -5.6929562e-05 -4.418519e-05 -4.5644307e-05 -8.0959188e-05 -129.05353 0 Loop time of 2.07863 on 1 procs for 668 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.050505428 -129.05352518 -129.05352518 Force two-norm initial, final = 0.822642 3.51206e-07 Force max component initial, final = 0.750559 2.26356e-07 Final line search alpha, max atom move = 1 2.26356e-07 Iterations, force evaluations = 668 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.613 | 1.613 | 1.613 | 0.0 | 77.60 Neigh | 0.265 | 0.265 | 0.265 | 0.0 | 12.75 Comm | 0.056111 | 0.056111 | 0.056111 | 0.0 | 2.70 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.01 Modify | 0.0008018 | 0.0008018 | 0.0008018 | 0.0 | 0.04 Other | | 0.1436 | | | 6.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48456 ave 48456 max 48456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48456 Ave neighs/atom = 417.724 Neighbor list builds = 114 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1682410 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1682410 -129.00782 -129.00782 82.779386 -51.950031 67.542425 232.74576 -129.00782 0 1682500 -129.0101 -129.0101 1.0183429 4.2012206 -1.4069095 0.2607175 -129.0101 0 1682600 -129.01013 -129.01013 -0.0072787284 -0.2148895 0.072183372 0.12086994 -129.01013 0 1682700 -129.01013 -129.01013 -0.1556466 0.49107059 -0.32636633 -0.63164405 -129.01013 0 1682800 -129.01013 -129.01013 -0.030383755 -0.016990101 -0.016845208 -0.057315955 -129.01013 0 1682900 -129.01013 -129.01013 -2.3900498e-05 -5.2698841e-06 -6.6925339e-05 4.9372954e-07 -129.01013 0 1683000 -129.01013 -129.01013 7.3372987e-07 6.435376e-05 -1.876391e-05 -4.3388661e-05 -129.01013 0 1683100 -129.01013 -129.01013 -1.264369e-08 -1.3143382e-07 1.4045966e-08 7.9456781e-08 -129.01013 0 1683196 -129.01013 -129.01013 7.6862575e-09 3.7789665e-11 1.0562952e-09 2.1964688e-08 -129.01013 0 Loop time of 2.3411 on 1 procs for 786 steps with 116 atoms 49.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.007822138 -129.010127532 -129.010127532 Force two-norm initial, final = 0.707631 6.9651e-11 Force max component initial, final = 0.65095 6.14293e-11 Final line search alpha, max atom move = 1 6.14293e-11 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.853 | 1.853 | 1.853 | 0.0 | 79.15 Neigh | 0.17033 | 0.17033 | 0.17033 | 0.0 | 7.28 Comm | 0.088325 | 0.088325 | 0.088325 | 0.0 | 3.77 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.01 Modify | 0.00083899 | 0.00083899 | 0.00083899 | 0.0 | 0.04 Other | | 0.2285 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48408 ave 48408 max 48408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48408 Ave neighs/atom = 417.31 Neighbor list builds = 108 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1683196 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1683196 -128.97416 -128.97416 68.383283 -35.422538 52.866108 187.70628 -128.97416 0 1683200 -128.97434 -128.97434 -84.801159 -147.42492 -144.3833 37.404742 -128.97434 0 1683300 -128.97563 -128.97563 0.48087385 0.90290485 -1.4587794 1.9984961 -128.97563 0 1683400 -128.97564 -128.97564 0.093253154 0.13433035 -0.293931 0.43936012 -128.97564 0 1683500 -128.97564 -128.97564 0.22272356 0.36676557 0.14105848 0.16034664 -128.97564 0 1683600 -128.97564 -128.97564 0.089647367 -0.1151815 0.10145191 0.28267169 -128.97564 0 1683700 -128.97564 -128.97564 0.00074171643 0.0014025586 0.0027012254 -0.0018786347 -128.97564 0 1683800 -128.97564 -128.97564 0.0089250763 0.015337734 0.0047681975 0.0066692976 -128.97564 0 1683900 -128.97564 -128.97564 -2.5029883e-05 -0.0011647414 0.00078057158 0.00030908013 -128.97564 0 1684000 -128.97564 -128.97564 -3.832401e-08 -1.4350284e-06 -2.6582657e-06 3.9783221e-06 -128.97564 0 1684041 -128.97564 -128.97564 -4.3082606e-07 -4.4681841e-07 -2.3535849e-07 -6.1030129e-07 -128.97564 0 Loop time of 2.43544 on 1 procs for 845 steps with 116 atoms 49.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.974155853 -128.975636337 -128.975636337 Force two-norm initial, final = 0.565793 2.21995e-09 Force max component initial, final = 0.525109 1.70729e-09 Final line search alpha, max atom move = 1 1.70729e-09 Iterations, force evaluations = 845 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9026 | 1.9026 | 1.9026 | 0.0 | 78.12 Neigh | 0.15793 | 0.15793 | 0.15793 | 0.0 | 6.48 Comm | 0.11682 | 0.11682 | 0.11682 | 0.0 | 4.80 Output | 0.00021672 | 0.00021672 | 0.00021672 | 0.0 | 0.01 Modify | 0.00091529 | 0.00091529 | 0.00091529 | 0.0 | 0.04 Other | | 0.257 | | | 10.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48424 ave 48424 max 48424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48424 Ave neighs/atom = 417.448 Neighbor list builds = 76 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1684041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1684041 -128.95072 -128.95072 45.573502 -27.039196 34.233101 129.5266 -128.95072 0 1684100 -128.95139 -128.95139 1.2670853 -3.2392332 -5.5346099 12.575099 -128.95139 0 1684200 -128.95144 -128.95144 0.28379754 0.41555247 0.44751674 -0.011676593 -128.95144 0 1684300 -128.95144 -128.95144 -0.020771703 -0.12299308 0.081082096 -0.02040413 -128.95144 0 1684400 -128.95144 -128.95144 0.53431272 0.76413844 0.050504983 0.78829473 -128.95144 0 1684500 -128.95144 -128.95144 -0.0017205114 -0.0020973042 -0.0014583011 -0.001605929 -128.95144 0 1684600 -128.95144 -128.95144 -0.000173734 -0.00022329532 -9.4970284e-05 -0.00020293639 -128.95144 0 1684661 -128.95144 -128.95144 -0.00012576207 -0.0001379618 -0.0002253873 -1.3937118e-05 -128.95144 0 Loop time of 1.90341 on 1 procs for 620 steps with 116 atoms 49.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.95072177 -128.951444443 -128.951444443 Force two-norm initial, final = 0.390347 7.41263e-07 Force max component initial, final = 0.362425 6.30728e-07 Final line search alpha, max atom move = 1 6.30728e-07 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.344 | 1.344 | 1.344 | 0.0 | 70.61 Neigh | 0.28234 | 0.28234 | 0.28234 | 0.0 | 14.83 Comm | 0.051779 | 0.051779 | 0.051779 | 0.0 | 2.72 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.01 Modify | 0.00065398 | 0.00065398 | 0.00065398 | 0.0 | 0.03 Other | | 0.2245 | | | 11.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48472 ave 48472 max 48472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48472 Ave neighs/atom = 417.862 Neighbor list builds = 136 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1684661 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1684661 -128.93803 -128.93803 23.511075 -14.830433 16.358427 69.00523 -128.93803 0 1684700 -128.93822 -128.93822 -1.0119063 -4.063315 -0.32890336 1.3564993 -128.93822 0 1684800 -128.93824 -128.93824 -0.039046396 -0.11186623 0.16210866 -0.16738162 -128.93824 0 1684900 -128.93824 -128.93824 -0.073001365 -0.0069415084 -0.13279645 -0.07926614 -128.93824 0 1685000 -128.93824 -128.93824 -0.0083982568 -0.0088070378 0.0043712247 -0.020758957 -128.93824 0 1685100 -128.93824 -128.93824 -0.0071407109 -0.022337693 0.0411806 -0.04026504 -128.93824 0 1685200 -128.93824 -128.93824 -8.4706068e-05 0.00024180488 -0.00024627141 -0.00024965167 -128.93824 0 1685300 -128.93824 -128.93824 6.0599694e-08 2.7301642e-07 -1.0163966e-06 9.2517924e-07 -128.93824 0 1685315 -128.93824 -128.93824 2.3871908e-07 1.2454596e-06 -7.0965763e-07 1.8035529e-07 -128.93824 0 Loop time of 1.88567 on 1 procs for 654 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.938026457 -128.938240603 -128.938240603 Force two-norm initial, final = 0.207147 7.14849e-09 Force max component initial, final = 0.193109 3.48569e-09 Final line search alpha, max atom move = 1 3.48569e-09 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5073 | 1.5073 | 1.5073 | 0.0 | 79.94 Neigh | 0.12975 | 0.12975 | 0.12975 | 0.0 | 6.88 Comm | 0.079906 | 0.079906 | 0.079906 | 0.0 | 4.24 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.01 Modify | 0.00070405 | 0.00070405 | 0.00070405 | 0.0 | 0.04 Other | | 0.1678 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48440 ave 48440 max 48440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48440 Ave neighs/atom = 417.586 Neighbor list builds = 48 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1685315 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1685315 -128.93623 -128.93623 3.9286003 -2.172431 2.8910962 11.067136 -128.93623 0 1685400 -128.93624 -128.93624 0.13308407 0.4832037 0.1489849 -0.2329364 -128.93624 0 1685500 -128.93624 -128.93624 -0.022981144 0.14567877 -0.05318861 -0.1614336 -128.93624 0 1685600 -128.93624 -128.93624 0.2075609 0.39863016 -0.055227691 0.27928024 -128.93624 0 1685700 -128.93624 -128.93624 3.9160021e-05 8.4185985e-05 -0.00023057314 0.00026386721 -128.93624 0 1685800 -128.93624 -128.93624 4.483273e-06 -2.4869708e-05 -9.5918886e-06 4.7911416e-05 -128.93624 0 1685852 -128.93624 -128.93624 1.1502376e-07 3.2584604e-07 1.2285235e-08 6.9400016e-09 -128.93624 0 Loop time of 1.47438 on 1 procs for 537 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.936231531 -128.936237106 -128.936237106 Force two-norm initial, final = 0.0332859 6.11453e-09 Force max component initial, final = 0.0309733 1.64216e-09 Final line search alpha, max atom move = 1 1.64216e-09 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2912 | 1.2912 | 1.2912 | 0.0 | 87.58 Neigh | 0.0098708 | 0.0098708 | 0.0098708 | 0.0 | 0.67 Comm | 0.026709 | 0.026709 | 0.026709 | 0.0 | 1.81 Output | 0.00016761 | 0.00016761 | 0.00016761 | 0.0 | 0.01 Modify | 0.00062346 | 0.00062346 | 0.00062346 | 0.0 | 0.04 Other | | 0.1458 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48461 ave 48461 max 48461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48461 Ave neighs/atom = 417.767 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1685852 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1685852 -128.94538 -128.94538 -15.998346 8.6593261 -9.7202288 -46.934136 -128.94538 0 1685900 -128.94547 -128.94547 -0.23145884 -2.8426743 0.13274102 2.0155568 -128.94547 0 1686000 -128.94548 -128.94548 -0.33624354 -1.4600906 0.69075959 -0.23939966 -128.94548 0 1686100 -128.94548 -128.94548 -0.13387354 -0.12679174 -0.10673296 -0.1680959 -128.94548 0 1686162 -128.94548 -128.94548 -0.0046889613 0.011275241 -0.01055834 -0.014783785 -128.94548 0 Loop time of 0.966346 on 1 procs for 310 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.945380177 -128.945478988 -128.945478988 Force two-norm initial, final = 0.139189 6.16918e-05 Force max component initial, final = 0.131355 4.13758e-05 Final line search alpha, max atom move = 1 4.13758e-05 Iterations, force evaluations = 310 620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74679 | 0.74679 | 0.74679 | 0.0 | 77.28 Neigh | 0.11271 | 0.11271 | 0.11271 | 0.0 | 11.66 Comm | 0.01871 | 0.01871 | 0.01871 | 0.0 | 1.94 Output | 6.3658e-05 | 6.3658e-05 | 6.3658e-05 | 0.0 | 0.01 Modify | 0.00058103 | 0.00058103 | 0.00058103 | 0.0 | 0.06 Other | | 0.08749 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48493 ave 48493 max 48493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48493 Ave neighs/atom = 418.043 Neighbor list builds = 48 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1686162 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1686162 -128.96539 -128.96539 -35.812236 22.834761 -27.142431 -103.12904 -128.96539 0 1686200 -128.96584 -128.96584 0.055746889 1.7202567 3.9530431 -5.5060591 -128.96584 0 1686300 -128.96587 -128.96587 -1.0460091 -0.56545937 -1.8372814 -0.73528666 -128.96587 0 1686400 -128.96587 -128.96587 -0.017848264 -0.023334738 0.024914325 -0.055124377 -128.96587 0 1686500 -128.96587 -128.96587 -0.013501779 -0.024341593 -0.016164406 6.6298482e-07 -128.96587 0 1686600 -128.96587 -128.96587 0.00096210559 0.0056199809 -0.0036826081 0.00094894396 -128.96587 0 1686700 -128.96587 -128.96587 0.0075401341 -0.0096113641 0.026109529 0.0061222375 -128.96587 0 1686800 -128.96587 -128.96587 0.00045034373 0.00022501936 0.00042183821 0.00070417361 -128.96587 0 1686900 -128.96587 -128.96587 -2.829439e-06 1.3105335e-06 -4.4155078e-06 -5.3833427e-06 -128.96587 0 1687000 -128.96587 -128.96587 1.0783371e-08 -3.1807607e-08 7.5939562e-08 -1.1781843e-08 -128.96587 0 1687087 -128.96587 -128.96587 1.0769919e-08 1.3561971e-08 1.137471e-08 7.373075e-09 -128.96587 0 Loop time of 2.63855 on 1 procs for 925 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.965390188 -128.965873643 -128.965873643 Force two-norm initial, final = 0.311371 5.41776e-11 Force max component initial, final = 0.288613 3.79485e-11 Final line search alpha, max atom move = 1 3.79485e-11 Iterations, force evaluations = 925 1850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9976 | 1.9976 | 1.9976 | 0.0 | 75.71 Neigh | 0.1461 | 0.1461 | 0.1461 | 0.0 | 5.54 Comm | 0.13359 | 0.13359 | 0.13359 | 0.0 | 5.06 Output | 0.00023293 | 0.00023293 | 0.00023293 | 0.0 | 0.01 Modify | 0.0010285 | 0.0010285 | 0.0010285 | 0.0 | 0.04 Other | | 0.36 | | | 13.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48501 ave 48501 max 48501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48501 Ave neighs/atom = 418.112 Neighbor list builds = 70 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1687087 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1687087 -128.99579 -128.99579 -54.794675 31.287645 -41.151378 -154.52029 -128.99579 0 1687100 -128.99669 -128.99669 -37.896729 -19.694669 -46.64026 -47.355258 -128.99669 0 1687200 -128.99689 -128.99689 -0.21485766 8.5814393 -6.5239878 -2.7020245 -128.99689 0 1687300 -128.99689 -128.99689 -0.133181 -0.34057453 0.41197996 -0.47094843 -128.99689 0 1687400 -128.99689 -128.99689 -0.21034686 -0.099179785 -0.04694237 -0.48491843 -128.99689 0 1687500 -128.9969 -128.9969 0.012200068 -0.021917954 -0.0017609236 0.060279083 -128.9969 0 1687600 -128.9969 -128.9969 -0.020298548 -0.0087938875 -0.018077088 -0.03402467 -128.9969 0 1687700 -128.9969 -128.9969 -1.8162685e-05 5.9856281e-05 2.4952947e-05 -0.00013929728 -128.9969 0 1687800 -128.9969 -128.9969 -1.2905417e-08 -8.8185118e-07 -8.759953e-07 1.7191302e-06 -128.9969 0 1687900 -128.9969 -128.9969 -1.2349507e-10 1.0875309e-09 3.8688241e-09 -5.3268402e-09 -128.9969 0 1687932 -128.9969 -128.9969 -9.4633053e-11 -1.6595956e-10 2.1519683e-10 -3.3313643e-10 -128.9969 0 Loop time of 2.46317 on 1 procs for 845 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.995786186 -128.99689538 -128.99689538 Force two-norm initial, final = 0.465287 1.57431e-12 Force max component initial, final = 0.432385 9.32216e-13 Final line search alpha, max atom move = 1 9.32216e-13 Iterations, force evaluations = 845 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9105 | 1.9105 | 1.9105 | 0.0 | 77.56 Neigh | 0.12196 | 0.12196 | 0.12196 | 0.0 | 4.95 Comm | 0.09361 | 0.09361 | 0.09361 | 0.0 | 3.80 Output | 0.0002048 | 0.0002048 | 0.0002048 | 0.0 | 0.01 Modify | 0.0008812 | 0.0008812 | 0.0008812 | 0.0 | 0.04 Other | | 0.336 | | | 13.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48493 ave 48493 max 48493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48493 Ave neighs/atom = 418.043 Neighbor list builds = 84 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1687932 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1687932 -129.03553 -129.03553 -70.462187 42.457909 -55.335471 -198.509 -129.03553 0 1688000 -129.03732 -129.03732 1.3204746 -5.62164 5.6354437 3.9476203 -129.03732 0 1688100 -129.0374 -129.0374 -0.17856259 -0.14301774 -0.2341904 -0.15847963 -129.0374 0 1688200 -129.0374 -129.0374 0.17084412 0.066891092 0.27233262 0.17330865 -129.0374 0 1688300 -129.0374 -129.0374 0.0048738357 -0.01224516 0.056125165 -0.029258499 -129.0374 0 1688400 -129.0374 -129.0374 -0.0057891052 -0.016434842 -0.0082879314 0.0073554576 -129.0374 0 1688500 -129.0374 -129.0374 -0.00066173869 -0.00027359573 -0.0032259942 0.0015143738 -129.0374 0 1688600 -129.0374 -129.0374 -0.00037781689 6.8474416e-05 -0.00098706313 -0.00021486195 -129.0374 0 1688632 -129.0374 -129.0374 0.00036481603 0.00070909631 -0.00049234772 0.00087769951 -129.0374 0 Loop time of 2.06627 on 1 procs for 700 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.035526956 -129.037400099 -129.037400099 Force two-norm initial, final = 0.600745 3.53358e-06 Force max component initial, final = 0.555378 2.45565e-06 Final line search alpha, max atom move = 1 2.45565e-06 Iterations, force evaluations = 700 1400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5786 | 1.5786 | 1.5786 | 0.0 | 76.40 Neigh | 0.16591 | 0.16591 | 0.16591 | 0.0 | 8.03 Comm | 0.064625 | 0.064625 | 0.064625 | 0.0 | 3.13 Output | 0.00017977 | 0.00017977 | 0.00017977 | 0.0 | 0.01 Modify | 0.0007441 | 0.0007441 | 0.0007441 | 0.0 | 0.04 Other | | 0.2562 | | | 12.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48525 ave 48525 max 48525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48525 Ave neighs/atom = 418.319 Neighbor list builds = 96 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1688632 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1688632 -129.08275 -129.08275 -82.422384 52.947977 -69.268289 -230.94684 -129.08275 0 1688700 -129.08519 -129.08519 0.030075474 12.131672 -20.517361 8.4759155 -129.08519 0 1688800 -129.08532 -129.08532 -0.72836747 -3.0567074 6.4040736 -5.5324686 -129.08532 0 1688900 -129.08533 -129.08533 -0.7967629 -0.042521044 -0.75124352 -1.5965241 -129.08533 0 1689000 -129.08533 -129.08533 -0.069669487 -1.4100852 -0.10920936 1.3102861 -129.08533 0 1689100 -129.08533 -129.08533 0.10581791 -0.16273962 0.21638522 0.26380813 -129.08533 0 1689200 -129.08533 -129.08533 0.048363798 0.14188452 0.01682099 -0.013614113 -129.08533 0 1689300 -129.08533 -129.08533 0.025787505 -0.013740248 0.045176587 0.045926176 -129.08533 0 1689400 -129.08533 -129.08533 0.09955643 0.042435747 0.12954293 0.12669061 -129.08533 0 1689500 -129.08533 -129.08533 0.003000023 0.0007100834 0.0035563183 0.0047336673 -129.08533 0 1689534 -129.08533 -129.08533 0.00025911095 -0.0011700201 0.0010148533 0.00093249959 -129.08533 0 Loop time of 3.10636 on 1 procs for 902 steps with 116 atoms 47.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.082746745 -129.085332917 -129.085332917 Force two-norm initial, final = 0.704612 5.22374e-06 Force max component initial, final = 0.645982 3.27147e-06 Final line search alpha, max atom move = 1 3.27147e-06 Iterations, force evaluations = 902 1804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2412 | 2.2412 | 2.2412 | 0.0 | 72.15 Neigh | 0.41211 | 0.41211 | 0.41211 | 0.0 | 13.27 Comm | 0.099558 | 0.099558 | 0.099558 | 0.0 | 3.20 Output | 0.00021672 | 0.00021672 | 0.00021672 | 0.0 | 0.01 Modify | 0.0009892 | 0.0009892 | 0.0009892 | 0.0 | 0.03 Other | | 0.3522 | | | 11.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48557 ave 48557 max 48557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48557 Ave neighs/atom = 418.595 Neighbor list builds = 212 Dangerous builds = 146 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1689534 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1689534 -129.13384 -129.13384 -88.359106 64.714142 -81.759595 -248.03187 -129.13384 0 1689600 -129.13675 -129.13675 -4.6259173 5.360018 -5.0225108 -14.215259 -129.13675 0 1689700 -129.13681 -129.13681 0.047598158 1.2653316 -1.4913525 0.36881544 -129.13681 0 1689800 -129.13681 -129.13681 -0.14220001 -0.034472811 -0.30347604 -0.088651165 -129.13681 0 1689900 -129.13681 -129.13681 -0.042624248 -0.068025953 -0.0096929439 -0.050153847 -129.13681 0 1690000 -129.13681 -129.13681 0.0028299662 0.0055625794 -0.0078207276 0.010748047 -129.13681 0 1690024 -129.13681 -129.13681 0.00031541519 0.00061541717 0.0005662271 -0.00023539871 -129.13681 0 Loop time of 1.76579 on 1 procs for 490 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.133835359 -129.136812306 -129.136812306 Force two-norm initial, final = 0.767164 3.80135e-06 Force max component initial, final = 0.693589 1.72021e-06 Final line search alpha, max atom move = 1 1.72021e-06 Iterations, force evaluations = 490 980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2189 | 1.2189 | 1.2189 | 0.0 | 69.03 Neigh | 0.27896 | 0.27896 | 0.27896 | 0.0 | 15.80 Comm | 0.080029 | 0.080029 | 0.080029 | 0.0 | 4.53 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.01 Modify | 0.0005939 | 0.0005939 | 0.0005939 | 0.0 | 0.03 Other | | 0.1872 | | | 10.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48541 ave 48541 max 48541 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48541 Ave neighs/atom = 418.457 Neighbor list builds = 124 Dangerous builds = 86 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1690024 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1690024 -129.18257 -129.18257 -82.501789 76.629465 -91.982644 -232.15219 -129.18257 0 1690100 -129.18513 -129.18513 -4.2733951 -2.9531186 -2.9206763 -6.9463905 -129.18513 0 1690200 -129.18522 -129.18522 -0.27592829 -0.48499381 -0.24215769 -0.10063337 -129.18522 0 1690300 -129.18522 -129.18522 -0.14820813 -0.12907242 0.11832238 -0.43387434 -129.18522 0 1690400 -129.18522 -129.18522 -0.30637106 -0.17049708 -0.075057456 -0.67355865 -129.18522 0 1690500 -129.18522 -129.18522 -0.030693098 -0.031247618 -0.044866228 -0.015965449 -129.18522 0 1690600 -129.18522 -129.18522 -0.021224328 -0.017183284 -0.007629193 -0.038860508 -129.18522 0 1690700 -129.18522 -129.18522 -0.018318393 0.00036501223 -0.038927004 -0.016393189 -129.18522 0 1690800 -129.18522 -129.18522 1.3136417e-07 1.584581e-05 2.8344828e-05 -4.3796546e-05 -129.18522 0 1690900 -129.18522 -129.18522 -1.6115805e-06 -1.1958879e-06 -1.5605289e-06 -2.0783247e-06 -129.18522 0 1690960 -129.18522 -129.18522 5.3669957e-07 4.728315e-07 3.6549152e-07 7.7177569e-07 -129.18522 0 Loop time of 3.06452 on 1 procs for 936 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.18257272 -129.185222013 -129.185222013 Force two-norm initial, final = 0.743768 2.74824e-09 Force max component initial, final = 0.649004 2.15771e-09 Final line search alpha, max atom move = 1 2.15771e-09 Iterations, force evaluations = 936 1872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3471 | 2.3471 | 2.3471 | 0.0 | 76.59 Neigh | 0.2436 | 0.2436 | 0.2436 | 0.0 | 7.95 Comm | 0.12994 | 0.12994 | 0.12994 | 0.0 | 4.24 Output | 0.00023293 | 0.00023293 | 0.00023293 | 0.0 | 0.01 Modify | 0.0010505 | 0.0010505 | 0.0010505 | 0.0 | 0.03 Other | | 0.3426 | | | 11.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48573 ave 48573 max 48573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48573 Ave neighs/atom = 418.733 Neighbor list builds = 96 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1690960 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1690960 -129.21941 -129.21941 -59.606905 88.380135 -97.206975 -169.99388 -129.21941 0 1691000 -129.22074 -129.22074 -15.427574 2.2787073 -7.672205 -40.889223 -129.22074 0 1691100 -129.22088 -129.22088 0.80596011 -1.079166 1.4918775 2.0051688 -129.22088 0 1691200 -129.22089 -129.22089 -0.34839835 -0.516011 0.23708279 -0.76626684 -129.22089 0 1691300 -129.22089 -129.22089 0.16121273 0.65701119 0.81885662 -0.99222963 -129.22089 0 1691400 -129.22089 -129.22089 -0.023289699 -0.12722383 -0.096781016 0.15413575 -129.22089 0 1691500 -129.22089 -129.22089 -0.0086066606 -0.059068243 -0.0031889925 0.036437254 -129.22089 0 1691600 -129.22089 -129.22089 0.0032433563 -0.017274699 -0.0018067925 0.028811561 -129.22089 0 1691691 -129.22089 -129.22089 -2.443274e-05 -6.2004013e-06 6.1227453e-07 -6.7710094e-05 -129.22089 0 Loop time of 2.42872 on 1 procs for 731 steps with 116 atoms 50.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.219405585 -129.22089323 -129.22089323 Force two-norm initial, final = 0.609724 5.21561e-07 Force max component initial, final = 0.475115 1.89254e-07 Final line search alpha, max atom move = 1 1.89254e-07 Iterations, force evaluations = 731 1462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7593 | 1.7593 | 1.7593 | 0.0 | 72.44 Neigh | 0.25286 | 0.25286 | 0.25286 | 0.0 | 10.41 Comm | 0.13139 | 0.13139 | 0.13139 | 0.0 | 5.41 Output | 0.00018072 | 0.00018072 | 0.00018072 | 0.0 | 0.01 Modify | 0.00086021 | 0.00086021 | 0.00086021 | 0.0 | 0.04 Other | | 0.2841 | | | 11.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48581 ave 48581 max 48581 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48581 Ave neighs/atom = 418.802 Neighbor list builds = 112 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1691691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1691691 -129.23217 -129.23217 -17.296115 96.95259 -94.617121 -54.223813 -129.23217 0 1691700 -129.23233 -129.23233 0.60110993 -2.9991999 1.6713907 3.131139 -129.23233 0 1691800 -129.23238 -129.23238 -0.3420644 -0.51215944 -0.09644642 -0.41758733 -129.23238 0 1691900 -129.23238 -129.23238 -1.1191436 -2.1372448 -0.39215195 -0.82803395 -129.23238 0 1692000 -129.23238 -129.23238 -0.0043677258 -0.0087131885 0.0030345746 -0.0074245635 -129.23238 0 1692016 -129.23238 -129.23238 -0.00027024891 -0.00026075741 -0.0013349833 0.00078499403 -129.23238 0 Loop time of 1.08249 on 1 procs for 325 steps with 116 atoms 49.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.232166144 -129.232380926 -129.232380926 Force two-norm initial, final = 0.409352 1.36805e-05 Force max component initial, final = 0.270923 3.731e-06 Final line search alpha, max atom move = 1 3.731e-06 Iterations, force evaluations = 325 650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83771 | 0.83771 | 0.83771 | 0.0 | 77.39 Neigh | 0.086775 | 0.086775 | 0.086775 | 0.0 | 8.02 Comm | 0.049017 | 0.049017 | 0.049017 | 0.0 | 4.53 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.01 Modify | 0.0003736 | 0.0003736 | 0.0003736 | 0.0 | 0.03 Other | | 0.1085 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48541 ave 48541 max 48541 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48541 Ave neighs/atom = 418.457 Neighbor list builds = 51 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1692016 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1692016 -129.21025 -129.21025 41.232933 99.324106 -83.931772 108.30646 -129.21025 0 1692100 -129.2108 -129.2108 -1.499414 -1.0244984 0.58993163 -4.0636752 -129.2108 0 1692200 -129.21081 -129.21081 -0.21565986 -0.95280431 0.091224492 0.21460025 -129.21081 0 1692300 -129.21081 -129.21081 0.024432824 0.005457477 0.033479616 0.034361379 -129.21081 0 1692400 -129.21081 -129.21081 0.00032092161 0.0016999563 0.0014266162 -0.0021638077 -129.21081 0 1692500 -129.21081 -129.21081 0.0075519261 0.0065451284 0.012950081 0.0031605687 -129.21081 0 1692600 -129.21081 -129.21081 1.8610134e-05 0.0002377786 -0.00010062529 -8.1322899e-05 -129.21081 0 1692700 -129.21081 -129.21081 1.4000785e-06 1.2206061e-06 2.4715801e-06 5.0804938e-07 -129.21081 0 1692800 -129.21081 -129.21081 2.1709271e-08 2.1814142e-08 1.6733916e-08 2.6579755e-08 -129.21081 0 1692817 -129.21081 -129.21081 3.8324463e-09 5.9954789e-09 2.9991607e-09 2.5026992e-09 -129.21081 0 Loop time of 2.53414 on 1 procs for 801 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.210250261 -129.210807047 -129.210807047 Force two-norm initial, final = 0.477438 5.07102e-11 Force max component initial, final = 0.302635 1.67521e-11 Final line search alpha, max atom move = 1 1.67521e-11 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9882 | 1.9882 | 1.9882 | 0.0 | 78.46 Neigh | 0.14324 | 0.14324 | 0.14324 | 0.0 | 5.65 Comm | 0.087997 | 0.087997 | 0.087997 | 0.0 | 3.47 Output | 0.00024009 | 0.00024009 | 0.00024009 | 0.0 | 0.01 Modify | 0.00096297 | 0.00096297 | 0.00096297 | 0.0 | 0.04 Other | | 0.3135 | | | 12.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48541 ave 48541 max 48541 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48541 Ave neighs/atom = 418.457 Neighbor list builds = 72 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1692817 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1692817 -129.15138 -129.15138 104.78574 90.55011 -65.528299 289.3354 -129.15138 0 1692900 -129.15496 -129.15496 -19.124387 -42.435432 -27.844609 12.906878 -129.15496 0 1693000 -129.15505 -129.15505 6.1229346 12.294512 2.6666394 3.4076523 -129.15505 0 1693100 -129.15506 -129.15506 -0.71734011 0.11553867 -0.55838559 -1.7091734 -129.15506 0 1693200 -129.15506 -129.15506 -0.060992828 -0.029157013 -0.1025342 -0.051287268 -129.15506 0 1693300 -129.15506 -129.15506 0.068884985 -0.018906384 0.10387414 0.1216872 -129.15506 0 1693400 -129.15506 -129.15506 -0.0051609503 -0.0033334086 0.0044432758 -0.016592718 -129.15506 0 1693427 -129.15506 -129.15506 0.0013059496 0.00056781253 0.00092220626 0.00242783 -129.15506 0 Loop time of 2.19138 on 1 procs for 610 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.151380376 -129.155056036 -129.155056036 Force two-norm initial, final = 0.885475 1.05924e-05 Force max component initial, final = 0.808567 6.78422e-06 Final line search alpha, max atom move = 1 6.78422e-06 Iterations, force evaluations = 610 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4747 | 1.4747 | 1.4747 | 0.0 | 67.30 Neigh | 0.33423 | 0.33423 | 0.33423 | 0.0 | 15.25 Comm | 0.16738 | 0.16738 | 0.16738 | 0.0 | 7.64 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.01 Modify | 0.00078082 | 0.00078082 | 0.00078082 | 0.0 | 0.04 Other | | 0.2141 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48565 ave 48565 max 48565 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48565 Ave neighs/atom = 418.664 Neighbor list builds = 136 Dangerous builds = 91 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1693427 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1693427 -129.06448 -129.06448 159.98809 72.53977 -43.788896 451.21339 -129.06448 0 1693500 -129.07265 -129.07265 -4.9649894 -8.5551963 -5.0535431 -1.2862287 -129.07265 0 1693600 -129.07286 -129.07286 -0.51757117 -0.21497907 -0.80092968 -0.53680477 -129.07286 0 1693700 -129.07286 -129.07286 0.050701517 0.18229772 0.080583414 -0.11077658 -129.07286 0 1693800 -129.07286 -129.07286 -0.0030458125 0.11195549 0.004184502 -0.12527743 -129.07286 0 1693900 -129.07286 -129.07286 -0.0033389202 -0.025050325 0.0017335733 0.013299991 -129.07286 0 1694000 -129.07286 -129.07286 -0.0027614162 -0.0038583825 -0.0051030083 0.00067714226 -129.07286 0 1694100 -129.07286 -129.07286 -0.0014781361 -0.0025353941 0.0013332296 -0.0032322436 -129.07286 0 1694167 -129.07286 -129.07286 0.0010004222 0.0012057883 0.0014821836 0.00031329488 -129.07286 0 Loop time of 2.58091 on 1 procs for 740 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.06448425 -129.072864078 -129.072864078 Force two-norm initial, final = 1.31345 5.53634e-06 Force max component initial, final = 1.2613 4.14527e-06 Final line search alpha, max atom move = 1 4.14527e-06 Iterations, force evaluations = 740 1480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9113 | 1.9113 | 1.9113 | 0.0 | 74.05 Neigh | 0.28888 | 0.28888 | 0.28888 | 0.0 | 11.19 Comm | 0.11183 | 0.11183 | 0.11183 | 0.0 | 4.33 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.01 Modify | 0.00092483 | 0.00092483 | 0.00092483 | 0.0 | 0.04 Other | | 0.2678 | | | 10.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48549 ave 48549 max 48549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48549 Ave neighs/atom = 418.526 Neighbor list builds = 156 Dangerous builds = 109 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1694167 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1694167 -128.96428 -128.96428 194.05177 47.595185 -25.03742 559.59754 -128.96428 0 1694200 -128.97544 -128.97544 -3.7138286 -3.0219231 -0.72275361 -7.3968089 -128.97544 0 1694300 -128.97634 -128.97634 -9.1330727 -19.978598 -19.201846 11.781226 -128.97634 0 1694400 -128.97641 -128.97641 -0.75835067 -1.9029732 0.71111834 -1.0831971 -128.97641 0 1694500 -128.97642 -128.97642 0.12837239 -0.033550335 0.2768138 0.14185371 -128.97642 0 1694600 -128.97642 -128.97642 -0.0077258244 0.035088618 -0.013563345 -0.044702746 -128.97642 0 1694700 -128.97642 -128.97642 0.0066317306 0.0031619338 0.009754271 0.0069789871 -128.97642 0 1694800 -128.97642 -128.97642 0.010680105 0.0094662274 0.026318315 -0.0037442276 -128.97642 0 1694900 -128.97642 -128.97642 0.031476702 0.048680965 0.0080244672 0.037724675 -128.97642 0 1695000 -128.97642 -128.97642 0.00014531098 0.00012150488 0.00053305052 -0.00021862248 -128.97642 0 1695100 -128.97642 -128.97642 5.102864e-06 3.0852183e-05 5.1852573e-06 -2.0728848e-05 -128.97642 0 1695200 -128.97642 -128.97642 4.8731926e-06 2.1602869e-06 5.8715258e-06 6.5877652e-06 -128.97642 0 1695300 -128.97642 -128.97642 1.4790803e-09 5.483291e-08 -5.8420608e-08 8.0249387e-09 -128.97642 0 1695388 -128.97642 -128.97642 -2.1530367e-11 -6.7917868e-10 9.4246472e-10 -3.2787714e-10 -128.97642 0 Loop time of 3.93825 on 1 procs for 1221 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.964279887 -128.976416562 -128.976416562 Force two-norm initial, final = 1.60855 8.63822e-12 Force max component initial, final = 1.56495 2.63707e-12 Final line search alpha, max atom move = 1 2.63707e-12 Iterations, force evaluations = 1221 2442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.048 | 3.048 | 3.048 | 0.0 | 77.39 Neigh | 0.33609 | 0.33609 | 0.33609 | 0.0 | 8.53 Comm | 0.15978 | 0.15978 | 0.15978 | 0.0 | 4.06 Output | 0.00032544 | 0.00032544 | 0.00032544 | 0.0 | 0.01 Modify | 0.0014238 | 0.0014238 | 0.0014238 | 0.0 | 0.04 Other | | 0.3927 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48493 ave 48493 max 48493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48493 Ave neighs/atom = 418.043 Neighbor list builds = 160 Dangerous builds = 107 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1695388 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1695388 -128.86305 -128.86305 202.21625 20.637887 -11.48362 597.49447 -128.86305 0 1695400 -128.87397 -128.87397 18.78576 -9.6149854 11.168187 54.804079 -128.87397 0 1695500 -128.87649 -128.87649 -2.2328573 -12.701624 2.7193273 3.2837247 -128.87649 0 1695600 -128.87655 -128.87655 0.90698367 0.34793128 4.9529393 -2.5799196 -128.87655 0 1695700 -128.87656 -128.87656 0.43210661 0.39236699 0.090905463 0.81304737 -128.87656 0 1695800 -128.87656 -128.87656 -0.00068382015 -0.002952228 -0.0015972694 0.0024980369 -128.87656 0 1695819 -128.87656 -128.87656 -0.0023857273 -0.0045716992 0.0006632127 -0.0032486955 -128.87656 0 Loop time of 1.60432 on 1 procs for 431 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.863046722 -128.8765566 -128.8765566 Force two-norm initial, final = 1.71143 1.7435e-05 Force max component initial, final = 1.67183 1.28009e-05 Final line search alpha, max atom move = 1 1.28009e-05 Iterations, force evaluations = 431 862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0251 | 1.0251 | 1.0251 | 0.0 | 63.89 Neigh | 0.41771 | 0.41771 | 0.41771 | 0.0 | 26.04 Comm | 0.033355 | 0.033355 | 0.033355 | 0.0 | 2.08 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.01 Modify | 0.00050378 | 0.00050378 | 0.00050378 | 0.0 | 0.03 Other | | 0.1276 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48461 ave 48461 max 48461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48461 Ave neighs/atom = 417.767 Neighbor list builds = 161 Dangerous builds = 101 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1695819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1695819 -128.76811 -128.76811 195.10318 0.024966413 -3.4051565 588.68972 -128.76811 0 1695900 -128.78076 -128.78076 5.9279757 9.0648944 11.524504 -2.8054718 -128.78076 0 1696000 -128.78097 -128.78097 -2.9870007 -3.6495641 -2.4972607 -2.8141774 -128.78097 0 1696100 -128.78098 -128.78098 0.073902191 -0.006329789 -0.022664429 0.25070079 -128.78098 0 1696200 -128.78098 -128.78098 -0.08559204 -0.10899237 -0.052173905 -0.095609841 -128.78098 0 1696300 -128.78098 -128.78098 -0.089128147 -0.21920029 0.0041541263 -0.052338276 -128.78098 0 1696400 -128.78098 -128.78098 -0.16882863 -0.07489513 -0.29836216 -0.13322861 -128.78098 0 1696500 -128.78098 -128.78098 -0.064274407 -0.02293471 -0.093067604 -0.076820908 -128.78098 0 1696600 -128.78098 -128.78098 0.0037869857 -0.01188036 0.0024897857 0.020751532 -128.78098 0 1696700 -128.78098 -128.78098 0.045115214 0.046648392 0.045833235 0.042864014 -128.78098 0 1696800 -128.78098 -128.78098 0.0013283141 0.0053524772 0.0013250159 -0.0026925508 -128.78098 0 1696856 -128.78098 -128.78098 0.006665324 0.0088235059 0.0050805387 0.0060919273 -128.78098 0 Loop time of 3.54768 on 1 procs for 1037 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.768106382 -128.780982417 -128.780982417 Force two-norm initial, final = 1.68488 3.54007e-05 Force max component initial, final = 1.64816 2.47206e-05 Final line search alpha, max atom move = 1 2.47206e-05 Iterations, force evaluations = 1037 2074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6309 | 2.6309 | 2.6309 | 0.0 | 74.16 Neigh | 0.44591 | 0.44591 | 0.44591 | 0.0 | 12.57 Comm | 0.085284 | 0.085284 | 0.085284 | 0.0 | 2.40 Output | 0.00025129 | 0.00025129 | 0.00025129 | 0.0 | 0.01 Modify | 0.0011845 | 0.0011845 | 0.0011845 | 0.0 | 0.03 Other | | 0.3841 | | | 10.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48429 ave 48429 max 48429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48429 Ave neighs/atom = 417.491 Neighbor list builds = 190 Dangerous builds = 125 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1696856 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1696856 -128.68277 -128.68277 179.64743 -11.690102 0.24825908 550.38415 -128.68277 0 1696900 -128.69341 -128.69341 -10.891007 -12.15439 -8.1118247 -12.406805 -128.69341 0 1697000 -128.69386 -128.69386 0.50305334 0.56141019 0.42896027 0.51878957 -128.69386 0 1697100 -128.69388 -128.69388 -0.53001022 -1.0050168 -0.26252945 -0.32248444 -128.69388 0 1697200 -128.69388 -128.69388 -0.13611741 0.18186579 -0.24167933 -0.34853869 -128.69388 0 1697300 -128.69388 -128.69388 -0.017672818 -0.036805661 -0.0093856168 -0.0068271765 -128.69388 0 1697400 -128.69388 -128.69388 -0.0059196748 -0.010442937 -0.0037554638 -0.0035606232 -128.69388 0 1697500 -128.69388 -128.69388 -0.00097526909 -0.0018154897 -0.00033233934 -0.00077797825 -128.69388 0 1697522 -128.69388 -128.69388 -0.0028775969 -0.0012906608 -0.009685468 0.0023433383 -128.69388 0 Loop time of 2.31924 on 1 procs for 666 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.682765561 -128.693882774 -128.693882774 Force two-norm initial, final = 1.57529 2.85591e-05 Force max component initial, final = 1.54182 2.7146e-05 Final line search alpha, max atom move = 1 2.7146e-05 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7677 | 1.7677 | 1.7677 | 0.0 | 76.22 Neigh | 0.29777 | 0.29777 | 0.29777 | 0.0 | 12.84 Comm | 0.058326 | 0.058326 | 0.058326 | 0.0 | 2.51 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.01 Modify | 0.00082302 | 0.00082302 | 0.00082302 | 0.0 | 0.04 Other | | 0.1945 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48401 ave 48401 max 48401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48401 Ave neighs/atom = 417.25 Neighbor list builds = 131 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1697522 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1697522 -128.60827 -128.60827 160.82108 -17.923713 2.8829228 497.50403 -128.60827 0 1697600 -128.61709 -128.61709 -0.57820685 -3.1737259 0.88069424 0.55841109 -128.61709 0 1697700 -128.61725 -128.61725 -2.0695426 -0.09948897 -4.8229879 -1.2861508 -128.61725 0 1697800 -128.61725 -128.61725 -0.10115957 -0.056391093 0.073840909 -0.32092854 -128.61725 0 1697900 -128.61725 -128.61725 -0.2290723 -0.19946586 -0.032625832 -0.45512521 -128.61725 0 1698000 -128.61725 -128.61725 -0.0074935742 0.056840705 0.011658418 -0.090979846 -128.61725 0 1698100 -128.61725 -128.61725 0.010914252 0.01317679 0.0032698268 0.016296138 -128.61725 0 1698200 -128.61725 -128.61725 0.020857673 -0.0072289978 0.035882738 0.033919278 -128.61725 0 1698300 -128.61725 -128.61725 -0.00043619391 -0.0033447286 0.007903901 -0.0058677541 -128.61725 0 1698400 -128.61725 -128.61725 -2.2803834e-07 -2.6475603e-06 5.8774892e-06 -3.9140439e-06 -128.61725 0 1698500 -128.61725 -128.61725 -2.1973806e-08 4.0469398e-08 -2.4796907e-07 1.4157826e-07 -128.61725 0 1698600 -128.61725 -128.61725 1.5958834e-08 7.1258597e-08 -5.6085258e-08 3.2703162e-08 -128.61725 0 1698700 -128.61725 -128.61725 1.4479204e-09 1.1285451e-09 1.8702016e-09 1.3450146e-09 -128.61725 0 1698748 -128.61725 -128.61725 -5.4875109e-10 -1.4986962e-09 1.9990585e-09 -2.1466156e-09 -128.61725 0 Loop time of 3.91277 on 1 procs for 1226 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.608273648 -128.617253717 -128.617253717 Force two-norm initial, final = 1.42403 1.04658e-11 Force max component initial, final = 1.39447 6.01671e-12 Final line search alpha, max atom move = 1 6.01671e-12 Iterations, force evaluations = 1226 2452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0185 | 3.0185 | 3.0185 | 0.0 | 77.14 Neigh | 0.19001 | 0.19001 | 0.19001 | 0.0 | 4.86 Comm | 0.19404 | 0.19404 | 0.19404 | 0.0 | 4.96 Output | 0.024745 | 0.024745 | 0.024745 | 0.0 | 0.63 Modify | 0.0015039 | 0.0015039 | 0.0015039 | 0.0 | 0.04 Other | | 0.484 | | | 12.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48375 ave 48375 max 48375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48375 Ave neighs/atom = 417.026 Neighbor list builds = 110 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1698748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1698748 -128.54498 -128.54498 136.35086 -23.609612 4.7787438 427.88346 -128.54498 0 1698800 -128.55148 -128.55148 1.732388 2.8931915 0.12837167 2.1756008 -128.55148 0 1698900 -128.55172 -128.55172 0.12833578 -0.43949308 2.0749025 -1.2504021 -128.55172 0 1699000 -128.55172 -128.55172 -0.55654071 1.3145023 -2.5693368 -0.41478762 -128.55172 0 1699100 -128.55172 -128.55172 -0.24629244 -0.30608134 -0.093493637 -0.33930234 -128.55172 0 1699200 -128.55172 -128.55172 -0.18705759 -0.70363043 -0.22739933 0.36985699 -128.55172 0 1699300 -128.55172 -128.55172 -0.046928882 -0.23765977 0.052502081 0.04437104 -128.55172 0 1699400 -128.55172 -128.55172 -0.032886673 -0.089770844 -0.050102928 0.041213754 -128.55172 0 1699500 -128.55172 -128.55172 -0.087111058 -0.024706711 -0.096789813 -0.13983665 -128.55172 0 1699600 -128.55172 -128.55172 -0.0011468734 0.017405927 -0.011065567 -0.0097809796 -128.55172 0 1699700 -128.55172 -128.55172 0.0011337027 0.0046405454 0.0052531509 -0.0064925882 -128.55172 0 1699800 -128.55172 -128.55172 0.00085536409 0.0017350691 -0.00026216653 0.0010931897 -128.55172 0 1699900 -128.55172 -128.55172 7.4393506e-08 -5.5758447e-06 5.8283399e-06 -2.9314748e-08 -128.55172 0 1699992 -128.55172 -128.55172 3.3403352e-08 2.4966947e-08 5.0066041e-08 2.5177069e-08 -128.55172 0 Loop time of 3.93524 on 1 procs for 1244 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.544983397 -128.551724775 -128.551724775 Force two-norm initial, final = 1.22618 1.73907e-10 Force max component initial, final = 1.19996 1.40463e-10 Final line search alpha, max atom move = 1 1.40463e-10 Iterations, force evaluations = 1244 2488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9739 | 2.9739 | 2.9739 | 0.0 | 75.57 Neigh | 0.27966 | 0.27966 | 0.27966 | 0.0 | 7.11 Comm | 0.12345 | 0.12345 | 0.12345 | 0.0 | 3.14 Output | 0.00030708 | 0.00030708 | 0.00030708 | 0.0 | 0.01 Modify | 0.021505 | 0.021505 | 0.021505 | 0.0 | 0.55 Other | | 0.5365 | | | 13.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48327 ave 48327 max 48327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48327 Ave neighs/atom = 416.612 Neighbor list builds = 140 Dangerous builds = 90 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1699992 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1699992 -128.4923 -128.4923 113.09012 -25.230894 5.1808804 359.32036 -128.4923 0 1700000 -128.49551 -128.49551 -10.081753 6.2683991 3.1929216 -39.70658 -128.49551 0 1700100 -128.49705 -128.49705 -11.326772 -1.0948313 -21.583001 -11.302483 -128.49705 0 1700200 -128.4971 -128.4971 0.28223637 -0.10150888 0.53547921 0.41273877 -128.4971 0 1700300 -128.4971 -128.4971 -0.26525653 -0.42923768 -0.17713307 -0.18939886 -128.4971 0 1700400 -128.4971 -128.4971 -0.0024820828 0.013665094 0.0067231757 -0.027834518 -128.4971 0 1700500 -128.4971 -128.4971 -0.013970782 -0.019384654 0.0061234467 -0.028651137 -128.4971 0 1700600 -128.4971 -128.4971 -0.0044750087 0.0038035279 0.0156011 -0.032829654 -128.4971 0 1700700 -128.4971 -128.4971 -2.4295721e-05 -0.00070236077 -0.00025821516 0.00088768877 -128.4971 0 1700800 -128.4971 -128.4971 0.00013140546 0.00013291519 0.00013273559 0.00012856559 -128.4971 0 1700900 -128.4971 -128.4971 -9.6681136e-09 -4.2998946e-07 -6.079795e-08 4.6178307e-07 -128.4971 0 1701000 -128.4971 -128.4971 -3.806683e-09 -3.7414937e-09 -2.8262213e-09 -4.8523341e-09 -128.4971 0 1701063 -128.4971 -128.4971 -1.1228607e-09 -1.9119449e-09 1.3984519e-09 -2.855089e-09 -128.4971 0 Loop time of 3.45253 on 1 procs for 1071 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.492303061 -128.497104946 -128.497104946 Force two-norm initial, final = 1.03073 1.20208e-11 Force max component initial, final = 1.00814 8.01049e-12 Final line search alpha, max atom move = 1 8.01049e-12 Iterations, force evaluations = 1071 2142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7217 | 2.7217 | 2.7217 | 0.0 | 78.83 Neigh | 0.31501 | 0.31501 | 0.31501 | 0.0 | 9.12 Comm | 0.081418 | 0.081418 | 0.081418 | 0.0 | 2.36 Output | 0.00026274 | 0.00026274 | 0.00026274 | 0.0 | 0.01 Modify | 0.0012822 | 0.0012822 | 0.0012822 | 0.0 | 0.04 Other | | 0.3328 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48263 ave 48263 max 48263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48263 Ave neighs/atom = 416.06 Neighbor list builds = 122 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1701063 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1701063 -128.4498 -128.4498 91.664758 -22.228671 4.7978461 292.4251 -128.4498 0 1701100 -128.45275 -128.45275 -14.958871 -26.084878 -35.76931 16.977575 -128.45275 0 1701200 -128.45301 -128.45301 0.5271015 0.56705391 0.48550024 0.52875035 -128.45301 0 1701300 -128.45301 -128.45301 -0.2344333 -0.046185829 0.12080974 -0.77792381 -128.45301 0 1701400 -128.45302 -128.45302 -0.16004001 -0.34548338 0.18972926 -0.32436591 -128.45302 0 1701500 -128.45302 -128.45302 -0.040712864 -0.052793286 0.044361133 -0.11370644 -128.45302 0 1701600 -128.45302 -128.45302 -0.023205873 -0.049769226 -0.047745997 0.027897605 -128.45302 0 1701700 -128.45302 -128.45302 -0.0040068356 -0.0078003062 -0.0086654592 0.0044452586 -128.45302 0 1701800 -128.45302 -128.45302 -0.01130017 -0.0070323788 -0.0055380254 -0.021330107 -128.45302 0 1701900 -128.45302 -128.45302 -1.68722e-05 -1.4869836e-05 -1.3061787e-05 -2.2684978e-05 -128.45302 0 1702000 -128.45302 -128.45302 -5.0825399e-08 4.2006431e-08 -4.396537e-07 2.4517107e-07 -128.45302 0 1702017 -128.45302 -128.45302 1.7981542e-08 1.6042065e-08 1.0635403e-08 2.726716e-08 -128.45302 0 Loop time of 3.13512 on 1 procs for 954 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.44980296 -128.453015893 -128.453015893 Force two-norm initial, final = 0.839124 1.7933e-10 Force max component initial, final = 0.82078 7.65339e-11 Final line search alpha, max atom move = 1 7.65339e-11 Iterations, force evaluations = 954 1908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4146 | 2.4146 | 2.4146 | 0.0 | 77.02 Neigh | 0.23715 | 0.23715 | 0.23715 | 0.0 | 7.56 Comm | 0.08529 | 0.08529 | 0.08529 | 0.0 | 2.72 Output | 0.0002768 | 0.0002768 | 0.0002768 | 0.0 | 0.01 Modify | 0.0011563 | 0.0011563 | 0.0011563 | 0.0 | 0.04 Other | | 0.3966 | | | 12.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48183 ave 48183 max 48183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48183 Ave neighs/atom = 415.371 Neighbor list builds = 126 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1702017 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1702017 -128.41704 -128.41704 67.106983 -22.544554 1.1513551 222.71415 -128.41704 0 1702100 -128.41891 -128.41891 0.44447521 1.3672199 0.89708917 -0.93088346 -128.41891 0 1702200 -128.41896 -128.41896 0.044325902 -0.74529077 0.78072161 0.097546871 -128.41896 0 1702300 -128.41896 -128.41896 0.027344041 -0.011740571 0.14860801 -0.054835311 -128.41896 0 1702400 -128.41896 -128.41896 0.65044847 0.23011733 0.83387554 0.88735255 -128.41896 0 1702500 -128.41896 -128.41896 0.00022516794 -0.00037962941 0.0018468013 -0.00079166805 -128.41896 0 1702600 -128.41896 -128.41896 0.00017889666 -0.00016263026 0.00033073218 0.00036858806 -128.41896 0 1702625 -128.41896 -128.41896 -0.00033985865 -0.00048683689 -0.0010869256 0.00055418648 -128.41896 0 Loop time of 2.02346 on 1 procs for 608 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.417042228 -128.418960249 -128.418960249 Force two-norm initial, final = 0.640683 3.71232e-06 Force max component initial, final = 0.625323 3.0525e-06 Final line search alpha, max atom move = 1 3.0525e-06 Iterations, force evaluations = 608 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4577 | 1.4577 | 1.4577 | 0.0 | 72.04 Neigh | 0.24682 | 0.24682 | 0.24682 | 0.0 | 12.20 Comm | 0.091174 | 0.091174 | 0.091174 | 0.0 | 4.51 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.01 Modify | 0.00074553 | 0.00074553 | 0.00074553 | 0.0 | 0.04 Other | | 0.2269 | | | 11.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48167 ave 48167 max 48167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48167 Ave neighs/atom = 415.233 Neighbor list builds = 88 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1702625 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1702625 -128.39355 -128.39355 49.564427 -14.022194 1.6972803 161.0182 -128.39355 0 1702700 -128.39454 -128.39454 -1.635408 -4.2074705 0.44258688 -1.1413404 -128.39454 0 1702800 -128.39455 -128.39455 -0.33098408 1.6953567 -1.9152235 -0.77308545 -128.39455 0 1702900 -128.39456 -128.39456 0.048646329 -0.26568542 0.38264194 0.028982464 -128.39456 0 1703000 -128.39456 -128.39456 -0.0063855639 0.019976125 0.010946446 -0.050079263 -128.39456 0 1703100 -128.39456 -128.39456 -0.012650436 0.0016917971 -0.018313763 -0.021329343 -128.39456 0 1703172 -128.39456 -128.39456 -0.00035157504 0.00023592237 -0.0010587212 -0.00023192632 -128.39456 0 Loop time of 1.80304 on 1 procs for 547 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.393552869 -128.394558182 -128.394558182 Force two-norm initial, final = 0.462516 3.85615e-06 Force max component initial, final = 0.452211 2.97387e-06 Final line search alpha, max atom move = 1 2.97387e-06 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3572 | 1.3572 | 1.3572 | 0.0 | 75.27 Neigh | 0.17605 | 0.17605 | 0.17605 | 0.0 | 9.76 Comm | 0.066567 | 0.066567 | 0.066567 | 0.0 | 3.69 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.01 Modify | 0.01632 | 0.01632 | 0.01632 | 0.0 | 0.91 Other | | 0.1868 | | | 10.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48191 ave 48191 max 48191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48191 Ave neighs/atom = 415.44 Neighbor list builds = 90 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1703172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1703172 -128.37898 -128.37898 30.386852 -10.118059 1.6465799 99.632036 -128.37898 0 1703200 -128.37934 -128.37934 -0.440351 -0.3402505 -4.939489 3.9586865 -128.37934 0 1703300 -128.37937 -128.37937 1.9794207 1.9976212 2.1734437 1.7671973 -128.37937 0 1703400 -128.37937 -128.37937 0.17660815 0.12957485 0.34916208 0.051087531 -128.37937 0 1703500 -128.37937 -128.37937 0.016814746 0.0083913812 0.030042149 0.012010707 -128.37937 0 1703566 -128.37937 -128.37937 0.021184951 0.012922379 0.027605551 0.023026925 -128.37937 0 Loop time of 1.28895 on 1 procs for 394 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.378983631 -128.379374013 -128.379374013 Force two-norm initial, final = 0.286563 0.000113935 Force max component initial, final = 0.279864 7.75518e-05 Final line search alpha, max atom move = 1 7.75518e-05 Iterations, force evaluations = 394 788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96161 | 0.96161 | 0.96161 | 0.0 | 74.60 Neigh | 0.11221 | 0.11221 | 0.11221 | 0.0 | 8.71 Comm | 0.057007 | 0.057007 | 0.057007 | 0.0 | 4.42 Output | 0.00010538 | 0.00010538 | 0.00010538 | 0.0 | 0.01 Modify | 0.0004406 | 0.0004406 | 0.0004406 | 0.0 | 0.03 Other | | 0.1576 | | | 12.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48191 ave 48191 max 48191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48191 Ave neighs/atom = 415.44 Neighbor list builds = 54 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1703566 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1703566 -128.37318 -128.37318 12.329574 -3.2106439 1.2894168 38.909948 -128.37318 0 1703600 -128.37324 -128.37324 -3.2290127 -5.1139937 -0.5802937 -3.9927506 -128.37324 0 1703700 -128.37324 -128.37324 0.26692836 -1.447985 1.1809542 1.0678158 -128.37324 0 1703800 -128.37324 -128.37324 -0.084861102 0.031763779 -0.091575565 -0.19477152 -128.37324 0 1703900 -128.37324 -128.37324 0.054595689 0.16059987 -0.039928687 0.043115886 -128.37324 0 1703955 -128.37324 -128.37324 -0.00083839131 -0.0032543374 0.005605074 -0.0048659105 -128.37324 0 Loop time of 1.23785 on 1 procs for 389 steps with 116 atoms 50.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.373178876 -128.373241935 -128.373241935 Force two-norm initial, final = 0.111889 4.16183e-05 Force max component initial, final = 0.10931 1.57471e-05 Final line search alpha, max atom move = 1 1.57471e-05 Iterations, force evaluations = 389 778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99281 | 0.99281 | 0.99281 | 0.0 | 80.20 Neigh | 0.07832 | 0.07832 | 0.07832 | 0.0 | 6.33 Comm | 0.023935 | 0.023935 | 0.023935 | 0.0 | 1.93 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.01 Modify | 0.00045943 | 0.00045943 | 0.00045943 | 0.0 | 0.04 Other | | 0.1422 | | | 11.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48207 ave 48207 max 48207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48207 Ave neighs/atom = 415.578 Neighbor list builds = 32 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1703955 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1703955 -128.37609 -128.37609 -3.7108898 4.2626932 0.40567194 -15.801035 -128.37609 0 1704000 -128.3761 -128.3761 0.54741116 0.69821751 1.8797646 -0.9357486 -128.3761 0 1704100 -128.3761 -128.3761 0.0006462697 0.019322459 -0.0062944179 -0.011089232 -128.3761 0 1704200 -128.3761 -128.3761 0.0011462485 0.0033577977 -0.0017594693 0.0018404171 -128.3761 0 1704300 -128.3761 -128.3761 3.2274641e-05 -0.00083785581 0.00020989011 0.00072478962 -128.3761 0 1704318 -128.3761 -128.3761 0.0001777475 4.2177132e-05 0.00029682949 0.00019423589 -128.3761 0 Loop time of 1.15544 on 1 procs for 363 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.376086893 -128.376098781 -128.376098781 Force two-norm initial, final = 0.0469809 1.07025e-06 Force max component initial, final = 0.0443922 8.33916e-07 Final line search alpha, max atom move = 1 8.33916e-07 Iterations, force evaluations = 363 726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94349 | 0.94349 | 0.94349 | 0.0 | 81.66 Neigh | 0.040776 | 0.040776 | 0.040776 | 0.0 | 3.53 Comm | 0.065448 | 0.065448 | 0.065448 | 0.0 | 5.66 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.01 Modify | 0.00044608 | 0.00044608 | 0.00044608 | 0.0 | 0.04 Other | | 0.1052 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48207 ave 48207 max 48207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48207 Ave neighs/atom = 415.578 Neighbor list builds = 12 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1704318 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1704318 -128.38768 -128.38768 -23.72089 5.4503696 -2.051582 -74.561457 -128.38768 0 1704400 -128.3879 -128.3879 0.74900537 1.0730331 -0.078073356 1.2520563 -128.3879 0 1704500 -128.38791 -128.38791 0.32579854 -0.074817454 0.32248803 0.72972505 -128.38791 0 1704600 -128.38791 -128.38791 0.052763667 -0.17551486 -0.07549073 0.40929659 -128.38791 0 1704700 -128.38791 -128.38791 -0.18971004 -0.65490024 -0.017897804 0.10366791 -128.38791 0 1704800 -128.38791 -128.38791 0.0500142 0.051855652 0.036887025 0.061299922 -128.38791 0 1704900 -128.38791 -128.38791 0.0045988093 -0.0015980416 0.02356124 -0.0081667707 -128.38791 0 1705000 -128.38791 -128.38791 -0.00098734439 0.0056324842 -0.0013356685 -0.0072588489 -128.38791 0 1705100 -128.38791 -128.38791 0.0013761111 -0.0081000229 0.014282289 -0.0020539332 -128.38791 0 1705160 -128.38791 -128.38791 -4.326159e-06 -5.8606727e-05 -4.3922607e-05 8.9550857e-05 -128.38791 0 Loop time of 2.65645 on 1 procs for 842 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.387677269 -128.387907554 -128.387907554 Force two-norm initial, final = 0.213997 5.71018e-07 Force max component initial, final = 0.209473 2.51583e-07 Final line search alpha, max atom move = 1 2.51583e-07 Iterations, force evaluations = 842 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1913 | 2.1913 | 2.1913 | 0.0 | 82.49 Neigh | 0.13898 | 0.13898 | 0.13898 | 0.0 | 5.23 Comm | 0.081943 | 0.081943 | 0.081943 | 0.0 | 3.08 Output | 0.0002079 | 0.0002079 | 0.0002079 | 0.0 | 0.01 Modify | 0.0010536 | 0.0010536 | 0.0010536 | 0.0 | 0.04 Other | | 0.2429 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48199 ave 48199 max 48199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48199 Ave neighs/atom = 415.509 Neighbor list builds = 50 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1705160 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1705160 -128.40811 -128.40811 -39.754392 12.304531 -2.020839 -129.54687 -128.40811 0 1705200 -128.40877 -128.40877 -2.6060317 -1.45146 -3.9190119 -2.4476233 -128.40877 0 1705300 -128.40882 -128.40882 0.55277201 0.53242869 0.77045837 0.35542896 -128.40882 0 1705400 -128.40882 -128.40882 -0.0031898388 -0.0058589532 0.0099254698 -0.013636033 -128.40882 0 1705485 -128.40882 -128.40882 -0.006276492 -0.0066914807 -0.0056212607 -0.0065167347 -128.40882 0 Loop time of 1.11976 on 1 procs for 325 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.408108607 -128.408818018 -128.408818018 Force two-norm initial, final = 0.372375 3.47159e-05 Force max component initial, final = 0.363915 1.8794e-05 Final line search alpha, max atom move = 1 1.8794e-05 Iterations, force evaluations = 325 650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76268 | 0.76268 | 0.76268 | 0.0 | 68.11 Neigh | 0.16931 | 0.16931 | 0.16931 | 0.0 | 15.12 Comm | 0.034719 | 0.034719 | 0.034719 | 0.0 | 3.10 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.01 Modify | 0.00038862 | 0.00038862 | 0.00038862 | 0.0 | 0.03 Other | | 0.1526 | | | 13.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48199 ave 48199 max 48199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48199 Ave neighs/atom = 415.509 Neighbor list builds = 68 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1705485 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1705485 -128.43772 -128.43772 -56.464423 15.233844 -1.2405907 -183.38652 -128.43772 0 1705500 -128.43883 -128.43883 -62.403461 -42.870366 -28.715478 -115.62454 -128.43883 0 1705600 -128.43913 -128.43913 -0.38380264 -1.5110708 3.3629216 -3.0032587 -128.43913 0 1705700 -128.43917 -128.43917 0.35758731 -0.21439479 0.57062323 0.71653348 -128.43917 0 1705800 -128.43917 -128.43917 0.0039960728 -0.019625489 0.062337641 -0.030723934 -128.43917 0 1705892 -128.43917 -128.43917 -0.0021082859 -0.017943924 -0.0050069755 0.016626042 -128.43917 0 Loop time of 1.44898 on 1 procs for 407 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.437715594 -128.439169797 -128.439169797 Force two-norm initial, final = 0.526581 7.44214e-05 Force max component initial, final = 0.515074 5.03862e-05 Final line search alpha, max atom move = 1 5.03862e-05 Iterations, force evaluations = 407 814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1012 | 1.1012 | 1.1012 | 0.0 | 76.00 Neigh | 0.18921 | 0.18921 | 0.18921 | 0.0 | 13.06 Comm | 0.029629 | 0.029629 | 0.029629 | 0.0 | 2.04 Output | 0.00015855 | 0.00015855 | 0.00015855 | 0.0 | 0.01 Modify | 0.00045276 | 0.00045276 | 0.00045276 | 0.0 | 0.03 Other | | 0.1284 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48199 ave 48199 max 48199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48199 Ave neighs/atom = 415.509 Neighbor list builds = 97 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1705892 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1705892 -128.4769 -128.4769 -73.903209 18.615443 -4.1987203 -236.12635 -128.4769 0 1705900 -128.47854 -128.47854 11.149602 -2.6365075 0.66084069 35.424473 -128.47854 0 1706000 -128.47935 -128.47935 5.1100536 6.6915731 -2.0128028 10.65139 -128.47935 0 1706100 -128.47938 -128.47938 -2.0644707 -3.2360547 -3.3229213 0.36556399 -128.47938 0 1706200 -128.47938 -128.47938 0.30612464 -0.1027813 0.7568526 0.26430261 -128.47938 0 1706300 -128.47938 -128.47938 0.15783221 0.073790154 0.18791238 0.21179411 -128.47938 0 1706400 -128.47938 -128.47938 0.091286411 0.012872557 0.1399895 0.12099717 -128.47938 0 1706500 -128.47938 -128.47938 0.011417808 0.020099021 0.04464499 -0.030490586 -128.47938 0 1706514 -128.47938 -128.47938 -0.0025106728 -0.017965931 0.030110043 -0.019676131 -128.47938 0 Loop time of 2.10609 on 1 procs for 622 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.476903816 -128.479384617 -128.479384617 Force two-norm initial, final = 0.677935 0.000115807 Force max component initial, final = 0.66305 8.45268e-05 Final line search alpha, max atom move = 1 8.45268e-05 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5729 | 1.5729 | 1.5729 | 0.0 | 74.68 Neigh | 0.26476 | 0.26476 | 0.26476 | 0.0 | 12.57 Comm | 0.087644 | 0.087644 | 0.087644 | 0.0 | 4.16 Output | 0.00019932 | 0.00019932 | 0.00019932 | 0.0 | 0.01 Modify | 0.00089812 | 0.00089812 | 0.00089812 | 0.0 | 0.04 Other | | 0.1797 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48175 ave 48175 max 48175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48175 Ave neighs/atom = 415.302 Neighbor list builds = 116 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1706514 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1706514 -128.52618 -128.52618 -90.644316 20.295772 -4.1076692 -288.12105 -128.52618 0 1706600 -128.5299 -128.5299 -1.6664642 -1.6716485 -0.54241102 -2.7853331 -128.5299 0 1706700 -128.52994 -128.52994 -0.61432179 0.13905676 -1.2867318 -0.69529028 -128.52994 0 1706800 -128.52994 -128.52994 -0.53003525 -1.6981094 -0.61521735 0.72322104 -128.52994 0 1706900 -128.52994 -128.52994 -0.0037728483 0.003403537 -0.012543121 -0.0021789605 -128.52994 0 1707000 -128.52994 -128.52994 0.0026128376 0.0039991205 0.0058730077 -0.0020336153 -128.52994 0 1707100 -128.52994 -128.52994 0.00021671156 0.00017128933 0.00030418319 0.00017466215 -128.52994 0 1707200 -128.52994 -128.52994 1.2140212e-06 -1.7117732e-05 1.6902228e-05 3.857568e-06 -128.52994 0 1707300 -128.52994 -128.52994 -2.2725679e-08 2.2694611e-08 -5.3472092e-08 -3.7399554e-08 -128.52994 0 1707341 -128.52994 -128.52994 -8.3865405e-09 2.066179e-08 -4.3486432e-08 -2.3349793e-09 -128.52994 0 Loop time of 2.75917 on 1 procs for 827 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.526175782 -128.52994173 -128.52994173 Force two-norm initial, final = 0.826658 1.3585e-10 Force max component initial, final = 0.808805 1.22034e-10 Final line search alpha, max atom move = 1 1.22034e-10 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2056 | 2.2056 | 2.2056 | 0.0 | 79.94 Neigh | 0.24312 | 0.24312 | 0.24312 | 0.0 | 8.81 Comm | 0.065931 | 0.065931 | 0.065931 | 0.0 | 2.39 Output | 0.00021482 | 0.00021482 | 0.00021482 | 0.0 | 0.01 Modify | 0.0010087 | 0.0010087 | 0.0010087 | 0.0 | 0.04 Other | | 0.2433 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48279 ave 48279 max 48279 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48279 Ave neighs/atom = 416.198 Neighbor list builds = 124 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1707341 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1707341 -128.58593 -128.58593 -108.34704 19.397598 -4.2274004 -340.21133 -128.58593 0 1707400 -128.59108 -128.59108 1.648692 8.5949684 -5.2207793 1.571887 -128.59108 0 1707500 -128.59124 -128.59124 1.6141819 -1.6387601 5.3048296 1.1764763 -128.59124 0 1707600 -128.59126 -128.59126 0.11486758 0.15941675 -0.38466825 0.56985423 -128.59126 0 1707700 -128.59126 -128.59126 -0.056252039 -0.068766142 -0.05033954 -0.049650434 -128.59126 0 1707800 -128.59126 -128.59126 -0.044540036 0.092185875 -0.15285201 -0.072953969 -128.59126 0 1707900 -128.59126 -128.59126 -0.0051887873 0.031928907 -0.023443434 -0.024051835 -128.59126 0 1708000 -128.59126 -128.59126 -0.0099273287 -0.020240682 -0.033452833 0.023911529 -128.59126 0 1708100 -128.59126 -128.59126 -0.0017590241 0.005339552 -0.01942643 0.0088098063 -128.59126 0 1708200 -128.59126 -128.59126 -0.00036454226 0.00023328891 0.0017145858 -0.0030415015 -128.59126 0 1708300 -128.59126 -128.59126 -5.6430331e-05 -0.0007184593 0.00012733638 0.00042183193 -128.59126 0 1708400 -128.59126 -128.59126 -0.00033272453 0.00051794764 0.00047602502 -0.0019921463 -128.59126 0 1708500 -128.59126 -128.59126 -7.0919083e-07 -2.6632693e-07 -9.2178786e-07 -9.3945772e-07 -128.59126 0 1708600 -128.59126 -128.59126 -4.2075013e-09 -1.7691574e-09 -5.8431773e-09 -5.0101694e-09 -128.59126 0 1708611 -128.59126 -128.59126 3.5369195e-08 -2.1941018e-09 6.2368933e-08 4.5932752e-08 -128.59126 0 Loop time of 3.97074 on 1 procs for 1270 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.585931153 -128.591263708 -128.591263708 Force two-norm initial, final = 0.975084 2.27446e-10 Force max component initial, final = 0.954679 1.74947e-10 Final line search alpha, max atom move = 1 1.74947e-10 Iterations, force evaluations = 1270 2539 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.082 | 3.082 | 3.082 | 0.0 | 77.62 Neigh | 0.30656 | 0.30656 | 0.30656 | 0.0 | 7.72 Comm | 0.13591 | 0.13591 | 0.13591 | 0.0 | 3.42 Output | 0.00035167 | 0.00035167 | 0.00035167 | 0.0 | 0.01 Modify | 0.0014424 | 0.0014424 | 0.0014424 | 0.0 | 0.04 Other | | 0.4445 | | | 11.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48343 ave 48343 max 48343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48343 Ave neighs/atom = 416.75 Neighbor list builds = 138 Dangerous builds = 101 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1708611 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1708611 -128.65648 -128.65648 -125.59428 16.811426 -5.4039869 -388.19027 -128.65648 0 1708700 -128.66334 -128.66334 1.6719821 -1.0376804 6.2059626 -0.15233592 -128.66334 0 1708800 -128.66357 -128.66357 1.3077799 5.1215969 -0.39708009 -0.80117699 -128.66357 0 1708900 -128.66358 -128.66358 -0.057004692 -0.053837652 -0.053380455 -0.063795968 -128.66358 0 1709000 -128.66358 -128.66358 0.10509937 -0.087615349 0.10362976 0.29928368 -128.66358 0 1709100 -128.66358 -128.66358 0.17959455 -0.054790154 0.20967431 0.38389947 -128.66358 0 1709200 -128.66358 -128.66358 -0.03699213 -0.045507233 -0.052164799 -0.01330436 -128.66358 0 1709300 -128.66358 -128.66358 0.0047948548 0.0065641716 0.089335184 -0.081514791 -128.66358 0 1709400 -128.66358 -128.66358 -0.0002330424 -7.2480255e-05 -5.149033e-06 -0.00062149792 -128.66358 0 1709417 -128.66358 -128.66358 0.00010056366 0.00021925176 0.00014780146 -6.5362237e-05 -128.66358 0 Loop time of 2.84394 on 1 procs for 806 steps with 116 atoms 48.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.656477585 -128.663580751 -128.663580751 Force two-norm initial, final = 1.11183 3.08351e-06 Force max component initial, final = 1.08884 6.14631e-07 Final line search alpha, max atom move = 1 6.14631e-07 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0399 | 2.0399 | 2.0399 | 0.0 | 71.73 Neigh | 0.43136 | 0.43136 | 0.43136 | 0.0 | 15.17 Comm | 0.10836 | 0.10836 | 0.10836 | 0.0 | 3.81 Output | 0.00021005 | 0.00021005 | 0.00021005 | 0.0 | 0.01 Modify | 0.00097561 | 0.00097561 | 0.00097561 | 0.0 | 0.03 Other | | 0.2631 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48351 ave 48351 max 48351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48351 Ave neighs/atom = 416.819 Neighbor list builds = 165 Dangerous builds = 116 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1709417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1709417 -128.73777 -128.73777 -140.95723 11.989771 -1.8839511 -432.97751 -128.73777 0 1709500 -128.74656 -128.74656 2.3184868 0.21116933 2.504961 4.2393301 -128.74656 0 1709600 -128.74668 -128.74668 1.9578993 2.0575577 1.8115494 2.0045909 -128.74668 0 1709700 -128.74672 -128.74672 -0.27642221 -0.045784929 -0.47014747 -0.31333422 -128.74672 0 1709800 -128.74672 -128.74672 0.13654607 1.0560003 -0.15221811 -0.49414401 -128.74672 0 1709900 -128.74672 -128.74672 -0.037652707 -0.016286083 -0.050803825 -0.045868214 -128.74672 0 1710000 -128.74672 -128.74672 -0.038233559 -0.035432651 -0.017530697 -0.061737329 -128.74672 0 1710100 -128.74672 -128.74672 -0.015965783 -0.015254497 -0.0023870002 -0.030255851 -128.74672 0 1710200 -128.74672 -128.74672 8.370397e-06 -0.00025891463 -0.00017895924 0.00046298507 -128.74672 0 1710210 -128.74672 -128.74672 6.9520297e-05 0.00079754931 0.00038214392 -0.00097113234 -128.74672 0 Loop time of 2.70831 on 1 procs for 793 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.737771188 -128.746720615 -128.746720615 Force two-norm initial, final = 1.23902 3.69716e-06 Force max component initial, final = 1.21385 2.72264e-06 Final line search alpha, max atom move = 1 2.72264e-06 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9209 | 1.9209 | 1.9209 | 0.0 | 70.92 Neigh | 0.40913 | 0.40913 | 0.40913 | 0.0 | 15.11 Comm | 0.1281 | 0.1281 | 0.1281 | 0.0 | 4.73 Output | 0.00020385 | 0.00020385 | 0.00020385 | 0.0 | 0.01 Modify | 0.00093651 | 0.00093651 | 0.00093651 | 0.0 | 0.03 Other | | 0.2491 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48371 ave 48371 max 48371 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48371 Ave neighs/atom = 416.991 Neighbor list builds = 176 Dangerous builds = 124 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1710210 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1710210 -128.82873 -128.82873 -152.91298 3.7070332 0.29708523 -462.74305 -128.82873 0 1710300 -128.83914 -128.83914 0.67721277 4.061237 0.13364546 -2.1632441 -128.83914 0 1710400 -128.8393 -128.8393 -1.638647 -3.0732374 -1.4631392 -0.37956449 -128.8393 0 1710500 -128.8393 -128.8393 0.033316872 0.030223576 0.1833385 -0.11361145 -128.8393 0 1710600 -128.8393 -128.8393 -0.0044865963 0.0051089995 -0.0053646724 -0.013204116 -128.8393 0 1710700 -128.8393 -128.8393 6.7113656e-05 -0.00072198415 0.00023805734 0.00068526777 -128.8393 0 1710800 -128.8393 -128.8393 -5.8939304e-06 -3.7313811e-06 -4.962989e-06 -8.9874212e-06 -128.8393 0 1710900 -128.8393 -128.8393 5.5166508e-07 9.5760813e-07 4.2608787e-07 2.7129924e-07 -128.8393 0 1711000 -128.8393 -128.8393 -4.0720034e-09 2.9241402e-08 8.7077521e-09 -5.0165165e-08 -128.8393 0 1711031 -128.8393 -128.8393 -6.9652866e-10 -1.7176366e-09 4.1891167e-10 -7.9086103e-10 -128.8393 0 Loop time of 2.80185 on 1 procs for 821 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.828726257 -128.839301203 -128.839301203 Force two-norm initial, final = 1.32404 1.40066e-11 Force max component initial, final = 1.29659 4.8094e-12 Final line search alpha, max atom move = 1 4.8094e-12 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1478 | 2.1478 | 2.1478 | 0.0 | 76.66 Neigh | 0.28242 | 0.28242 | 0.28242 | 0.0 | 10.08 Comm | 0.12706 | 0.12706 | 0.12706 | 0.0 | 4.53 Output | 0.00023842 | 0.00023842 | 0.00023842 | 0.0 | 0.01 Modify | 0.01666 | 0.01666 | 0.01666 | 0.0 | 0.59 Other | | 0.2277 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48371 ave 48371 max 48371 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48371 Ave neighs/atom = 416.991 Neighbor list builds = 154 Dangerous builds = 101 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1711031 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1711031 -128.92649 -128.92649 -159.70167 -10.617764 7.5189831 -476.00622 -128.92649 0 1711100 -128.93761 -128.93761 2.3064153 18.546315 -13.50036 1.8732912 -128.93761 0 1711200 -128.93794 -128.93794 1.1986286 0.56475763 0.95816819 2.07296 -128.93794 0 1711300 -128.93795 -128.93795 -0.83744464 -0.68484454 -0.71586191 -1.1116275 -128.93795 0 1711400 -128.93795 -128.93795 -0.19451299 -0.012266678 -0.36199275 -0.20927954 -128.93795 0 1711500 -128.93796 -128.93796 -0.028093638 -0.20274686 0.21157981 -0.093113866 -128.93796 0 1711600 -128.93796 -128.93796 -0.068615059 -0.11694443 -0.074969344 -0.013931406 -128.93796 0 1711700 -128.93796 -128.93796 -0.051771473 0.044713155 -0.10495951 -0.095068061 -128.93796 0 1711800 -128.93796 -128.93796 0.0028473812 0.049926389 -0.044813101 0.0034288565 -128.93796 0 1711900 -128.93796 -128.93796 0.00010592981 0.00019245218 0.00016136391 -3.6026679e-05 -128.93796 0 1712000 -128.93796 -128.93796 6.2101816e-06 3.7982895e-05 -3.4002588e-05 1.4650238e-05 -128.93796 0 1712100 -128.93796 -128.93796 -1.5617488e-08 -9.2903491e-07 8.7012578e-07 1.205667e-08 -128.93796 0 1712200 -128.93796 -128.93796 -2.2122291e-08 4.414474e-09 -4.7808466e-08 -2.2972881e-08 -128.93796 0 1712233 -128.93796 -128.93796 -6.5786384e-09 -3.5984918e-09 -8.6326596e-09 -7.5047637e-09 -128.93796 0 Loop time of 3.8605 on 1 procs for 1202 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.926494666 -128.937955103 -128.937955103 Force two-norm initial, final = 1.36272 3.5178e-11 Force max component initial, final = 1.33297 2.41612e-11 Final line search alpha, max atom move = 1 2.41612e-11 Iterations, force evaluations = 1202 2404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9744 | 2.9744 | 2.9744 | 0.0 | 77.05 Neigh | 0.26532 | 0.26532 | 0.26532 | 0.0 | 6.87 Comm | 0.16618 | 0.16618 | 0.16618 | 0.0 | 4.30 Output | 0.00032902 | 0.00032902 | 0.00032902 | 0.0 | 0.01 Modify | 0.0013623 | 0.0013623 | 0.0013623 | 0.0 | 0.04 Other | | 0.4529 | | | 11.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48427 ave 48427 max 48427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48427 Ave neighs/atom = 417.474 Neighbor list builds = 156 Dangerous builds = 108 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1712233 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1712233 -129.02538 -129.02538 -158.90983 -29.413429 16.062144 -463.37821 -129.02538 0 1712300 -129.03596 -129.03596 -2.5714802 0.34281128 -1.1065202 -6.9507317 -129.03596 0 1712400 -129.03639 -129.03639 17.156299 36.756375 37.189432 -22.476911 -129.03639 0 1712500 -129.03643 -129.03643 -0.80428877 -0.69255104 -0.60073771 -1.1195776 -129.03643 0 1712600 -129.03643 -129.03643 -0.2513078 -0.48536663 -0.034710202 -0.23384659 -129.03643 0 1712700 -129.03643 -129.03643 -0.20993031 -0.31390389 -0.20577563 -0.11011142 -129.03643 0 1712800 -129.03643 -129.03643 0.022678219 0.017493835 0.050658277 -0.00011745535 -129.03643 0 1712900 -129.03643 -129.03643 0.07088407 -0.0682691 0.079793698 0.20112761 -129.03643 0 1713000 -129.03643 -129.03643 0.029778695 0.034486066 0.022652003 0.032198015 -129.03643 0 1713100 -129.03643 -129.03643 -0.0042789361 -0.0055389547 -0.0086412977 0.001343444 -129.03643 0 1713200 -129.03643 -129.03643 -0.0020651875 0.00035782765 0.0010988222 -0.0076522123 -129.03643 0 1713300 -129.03643 -129.03643 -2.3158622e-05 5.1425895e-05 7.1738429e-05 -0.00019264019 -129.03643 0 1713400 -129.03643 -129.03643 -3.2738227e-09 -6.4352227e-08 6.7578704e-08 -1.3047945e-08 -129.03643 0 1713428 -129.03643 -129.03643 5.2941376e-07 5.1786743e-07 5.3461161e-07 5.3576225e-07 -129.03643 0 Loop time of 3.95962 on 1 procs for 1195 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.025383787 -129.036427774 -129.036427774 Force two-norm initial, final = 1.32954 2.59963e-09 Force max component initial, final = 1.29684 1.49955e-09 Final line search alpha, max atom move = 1 1.49955e-09 Iterations, force evaluations = 1195 2390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9879 | 2.9879 | 2.9879 | 0.0 | 75.46 Neigh | 0.34738 | 0.34738 | 0.34738 | 0.0 | 8.77 Comm | 0.1832 | 0.1832 | 0.1832 | 0.0 | 4.63 Output | 0.00033069 | 0.00033069 | 0.00033069 | 0.0 | 0.01 Modify | 0.0015049 | 0.0015049 | 0.0015049 | 0.0 | 0.04 Other | | 0.4393 | | | 11.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48424 ave 48424 max 48424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48424 Ave neighs/atom = 417.448 Neighbor list builds = 159 Dangerous builds = 103 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1713428 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1713428 -129.11629 -129.11629 -144.70807 -50.981288 30.525995 -413.66891 -129.11629 0 1713500 -129.12482 -129.12482 -3.8439169 -8.1568279 -21.482346 18.107423 -129.12482 0 1713600 -129.12502 -129.12502 0.9483816 2.5694212 -0.090322596 0.36604617 -129.12502 0 1713700 -129.12503 -129.12503 -0.12962359 -0.34063682 -0.46414351 0.41590958 -129.12503 0 1713800 -129.12503 -129.12503 0.16937993 0.16861053 0.12198471 0.21754454 -129.12503 0 1713900 -129.12503 -129.12503 0.03241659 0.060695948 0.032376407 0.0041774137 -129.12503 0 1714000 -129.12503 -129.12503 0.020994198 0.10935295 0.010887637 -0.057257993 -129.12503 0 1714100 -129.12503 -129.12503 -0.027100047 -0.0061908137 -0.049227429 -0.025881898 -129.12503 0 1714200 -129.12503 -129.12503 -0.0020939375 -0.0020867256 -0.0025612608 -0.0016338262 -129.12503 0 1714300 -129.12503 -129.12503 5.4820665e-06 -0.00016883274 -8.1271401e-05 0.00026655034 -129.12503 0 1714400 -129.12503 -129.12503 6.3331308e-08 8.4851551e-08 4.4882311e-08 6.0260062e-08 -129.12503 0 1714476 -129.12503 -129.12503 4.4130388e-09 5.7513648e-09 2.1824544e-09 5.3052974e-09 -129.12503 0 Loop time of 3.53238 on 1 procs for 1048 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.116292353 -129.125027977 -129.125027977 Force two-norm initial, final = 1.19538 2.36405e-11 Force max component initial, final = 1.15708 1.60784e-11 Final line search alpha, max atom move = 1 1.60784e-11 Iterations, force evaluations = 1048 2096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6292 | 2.6292 | 2.6292 | 0.0 | 74.43 Neigh | 0.30486 | 0.30486 | 0.30486 | 0.0 | 8.63 Comm | 0.12775 | 0.12775 | 0.12775 | 0.0 | 3.62 Output | 0.00024414 | 0.00024414 | 0.00024414 | 0.0 | 0.01 Modify | 0.0012293 | 0.0012293 | 0.0012293 | 0.0 | 0.03 Other | | 0.4691 | | | 13.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48484 ave 48484 max 48484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48484 Ave neighs/atom = 417.966 Neighbor list builds = 164 Dangerous builds = 121 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1714476 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1714476 -129.18669 -129.18669 -110.15095 -71.698497 49.221223 -307.97557 -129.18669 0 1714500 -129.19094 -129.19094 -30.184999 11.300378 -73.158794 -28.696581 -129.19094 0 1714600 -129.19153 -129.19153 3.3856723 -8.4198833 3.6633564 14.913544 -129.19153 0 1714700 -129.19155 -129.19155 -0.23211541 -2.1459153 -0.13501201 1.5845811 -129.19155 0 1714800 -129.19155 -129.19155 0.068891312 -0.093811053 0.28449339 0.015991601 -129.19155 0 1714900 -129.19155 -129.19155 0.031726853 0.17828369 -0.078152914 -0.0049502188 -129.19155 0 1715000 -129.19155 -129.19155 0.0029330948 0.0098727608 -0.0028041521 0.0017306756 -129.19155 0 1715093 -129.19155 -129.19155 -2.6688159e-05 -3.1159324e-05 -1.6768515e-05 -3.2136638e-05 -129.19155 0 Loop time of 2.27154 on 1 procs for 617 steps with 116 atoms 44.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.186687173 -129.191549348 -129.191549348 Force two-norm initial, final = 0.9147 1.60115e-07 Force max component initial, final = 0.861028 8.98545e-08 Final line search alpha, max atom move = 1 8.98545e-08 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.706 | 1.706 | 1.706 | 0.0 | 75.10 Neigh | 0.22463 | 0.22463 | 0.22463 | 0.0 | 9.89 Comm | 0.12795 | 0.12795 | 0.12795 | 0.0 | 5.63 Output | 0.0001626 | 0.0001626 | 0.0001626 | 0.0 | 0.01 Modify | 0.00074363 | 0.00074363 | 0.00074363 | 0.0 | 0.03 Other | | 0.2121 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48492 ave 48492 max 48492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48492 Ave neighs/atom = 418.034 Neighbor list builds = 120 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1715093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1715093 -129.22468 -129.22468 -61.305279 -92.972512 72.000028 -162.94335 -129.22468 0 1715100 -129.22557 -129.22557 -13.261224 -6.9605927 -45.653549 12.83047 -129.22557 0 1715200 -129.22601 -129.22601 -0.35075857 -1.5302761 0.16839757 0.30960284 -129.22601 0 1715300 -129.22601 -129.22601 0.088956168 -0.017685328 0.01877543 0.2657784 -129.22601 0 1715400 -129.22602 -129.22602 0.030216865 0.054094053 -0.06467576 0.1012323 -129.22602 0 1715500 -129.22602 -129.22602 0.0017048608 0.0039273048 0.0031792633 -0.0019919856 -129.22602 0 1715561 -129.22602 -129.22602 -0.00026929212 -0.0022583645 0.0011579118 0.00029257636 -129.22602 0 Loop time of 1.61928 on 1 procs for 468 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.224681824 -129.226015161 -129.226015161 Force two-norm initial, final = 0.570565 7.16683e-06 Force max component initial, final = 0.455396 6.31138e-06 Final line search alpha, max atom move = 1 6.31138e-06 Iterations, force evaluations = 468 936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2627 | 1.2627 | 1.2627 | 0.0 | 77.98 Neigh | 0.14952 | 0.14952 | 0.14952 | 0.0 | 9.23 Comm | 0.076443 | 0.076443 | 0.076443 | 0.0 | 4.72 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.01 Modify | 0.00057936 | 0.00057936 | 0.00057936 | 0.0 | 0.04 Other | | 0.1298 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48460 ave 48460 max 48460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48460 Ave neighs/atom = 417.759 Neighbor list builds = 92 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1715561 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1715561 -129.22606 -129.22606 -5.298568 -101.99886 92.157525 -6.0543701 -129.22606 0 1715600 -129.22612 -129.22612 0.0074280542 -0.17620615 0.28985989 -0.091369573 -129.22612 0 1715700 -129.22612 -129.22612 0.00037471091 0.012342604 -0.080503603 0.069285132 -129.22612 0 1715800 -129.22612 -129.22612 0.0096630718 0.0041916001 0.041942674 -0.017145059 -129.22612 0 1715900 -129.22612 -129.22612 -0.0047427592 -0.049657564 -0.025994227 0.061423514 -129.22612 0 1716000 -129.22612 -129.22612 0.00029202078 -0.0012710022 0.0015688229 0.00057824164 -129.22612 0 1716100 -129.22612 -129.22612 3.12442e-05 8.9084013e-05 8.7138916e-05 -8.2490329e-05 -129.22612 0 1716200 -129.22612 -129.22612 8.9428642e-05 7.3182661e-05 7.4358211e-05 0.00012074506 -129.22612 0 1716300 -129.22612 -129.22612 -7.0521781e-07 -9.4421632e-07 -3.9346456e-07 -7.7797255e-07 -129.22612 0 1716398 -129.22612 -129.22612 6.6852058e-10 7.1670159e-10 4.9307143e-10 7.9578872e-10 -129.22612 0 Loop time of 2.4545 on 1 procs for 837 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.226061244 -129.226116703 -129.226116703 Force two-norm initial, final = 0.384497 6.23752e-12 Force max component initial, final = 0.285017 2.22366e-12 Final line search alpha, max atom move = 1 2.22366e-12 Iterations, force evaluations = 837 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1796 | 2.1796 | 2.1796 | 0.0 | 88.80 Neigh | 0.001622 | 0.001622 | 0.001622 | 0.0 | 0.07 Comm | 0.073225 | 0.073225 | 0.073225 | 0.0 | 2.98 Output | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 0.01 Modify | 0.0010083 | 0.0010083 | 0.0010083 | 0.0 | 0.04 Other | | 0.1988 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48524 ave 48524 max 48524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48524 Ave neighs/atom = 418.31 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1716398 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1716398 -129.19724 -129.19724 50.926356 -97.363678 105.27986 144.86289 -129.19724 0 1716400 -129.19735 -129.19735 -3.3153449 11.699445 -0.23830814 -21.407172 -129.19735 0 1716500 -129.19824 -129.19824 -1.6281335 -0.95299108 -0.33493407 -3.5964753 -129.19824 0 1716600 -129.19824 -129.19824 -0.36503136 -0.91098928 -0.047299018 -0.13680577 -129.19824 0 1716700 -129.19824 -129.19824 -0.13709437 0.091158899 -0.19765172 -0.30479029 -129.19824 0 1716800 -129.19824 -129.19824 -0.30718939 -0.21471578 -0.22350826 -0.48334414 -129.19824 0 1716900 -129.19824 -129.19824 -0.0022194805 0.0013508094 0.0015740164 -0.0095832674 -129.19824 0 1716958 -129.19824 -129.19824 -0.0025951035 -0.0051309943 -0.0044543944 0.0018000781 -129.19824 0 Loop time of 1.86594 on 1 procs for 560 steps with 116 atoms 50.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.19724043 -129.198243713 -129.198243713 Force two-norm initial, final = 0.57664 2.05233e-05 Force max component initial, final = 0.404787 1.43427e-05 Final line search alpha, max atom move = 1 1.43427e-05 Iterations, force evaluations = 560 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4106 | 1.4106 | 1.4106 | 0.0 | 75.60 Neigh | 0.17796 | 0.17796 | 0.17796 | 0.0 | 9.54 Comm | 0.12805 | 0.12805 | 0.12805 | 0.0 | 6.86 Output | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.01 Modify | 0.00065398 | 0.00065398 | 0.00065398 | 0.0 | 0.04 Other | | 0.1485 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48520 ave 48520 max 48520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48520 Ave neighs/atom = 418.276 Neighbor list builds = 80 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1716958 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1716958 -129.23816 -129.23816 -73.136434 -14.622516 -6.4575362 -198.32925 -129.23816 0 1717000 -129.23996 -129.23996 -4.3513947 -6.1163173 -4.3789963 -2.5588706 -129.23996 0 1717100 -129.24008 -129.24008 3.0005761 3.0334996 -1.6341655 7.6023941 -129.24008 0 1717200 -129.24009 -129.24009 -0.15773223 -0.34892359 -0.15422923 0.029956145 -129.24009 0 1717300 -129.24009 -129.24009 -0.0054641749 -0.062646194 0.040405403 0.0058482671 -129.24009 0 1717400 -129.24009 -129.24009 0.0017649557 0.00024346916 0.0021885344 0.0028628634 -129.24009 0 1717500 -129.24009 -129.24009 8.7003796e-06 0.00011049394 -4.094903e-05 -4.3443771e-05 -129.24009 0 1717579 -129.24009 -129.24009 -1.3057821e-05 -5.6668269e-06 -1.345447e-05 -2.0052166e-05 -129.24009 0 Loop time of 2.1013 on 1 procs for 621 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.238158684 -129.240087748 -129.240087748 Force two-norm initial, final = 0.569273 9.1755e-08 Force max component initial, final = 0.554265 5.60424e-08 Final line search alpha, max atom move = 1 5.60424e-08 Iterations, force evaluations = 621 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.515 | 1.515 | 1.515 | 0.0 | 72.10 Neigh | 0.23074 | 0.23074 | 0.23074 | 0.0 | 10.98 Comm | 0.10181 | 0.10181 | 0.10181 | 0.0 | 4.85 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.01 Modify | 0.00071073 | 0.00071073 | 0.00071073 | 0.0 | 0.03 Other | | 0.2529 | | | 12.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48576 ave 48576 max 48576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48576 Ave neighs/atom = 418.759 Neighbor list builds = 132 Dangerous builds = 97 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1717579 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1717579 -129.19908 -129.19908 71.072416 -99.287462 114.23261 198.2721 -129.19908 0 1717600 -129.20067 -129.20067 -29.632179 -4.495593 -51.665888 -32.735056 -129.20067 0 1717700 -129.20092 -129.20092 -5.4831057 -3.6051215 -6.1639444 -6.6802512 -129.20092 0 1717800 -129.20093 -129.20093 0.071755688 0.038221543 0.19082912 -0.013783603 -129.20093 0 1717900 -129.20093 -129.20093 -0.041062225 0.054445676 -0.10106078 -0.07657157 -129.20093 0 1718000 -129.20093 -129.20093 -0.10400851 -0.12319188 -0.20983174 0.020998097 -129.20093 0 1718100 -129.20093 -129.20093 0.052491683 0.13266621 0.0817064 -0.056897561 -129.20093 0 1718200 -129.20093 -129.20093 0.017585579 0.0085023883 0.038386859 0.0058674884 -129.20093 0 1718300 -129.20093 -129.20093 0.0041908798 -0.013939029 -0.033272773 0.059784442 -129.20093 0 1718400 -129.20093 -129.20093 0.00080484589 0.00016033086 0.0046642593 -0.0024100524 -129.20093 0 1718500 -129.20093 -129.20093 0.0096557307 0.0099072884 0.0075738303 0.011486073 -129.20093 0 1718600 -129.20093 -129.20093 0.0047836871 0.008887185 0.0020794289 0.0033844474 -129.20093 0 1718700 -129.20093 -129.20093 -1.0055076e-05 4.487177e-06 -3.7755738e-05 3.1033346e-06 -129.20093 0 1718737 -129.20093 -129.20093 -2.0212384e-06 -2.5070998e-06 -3.9845334e-06 4.2791812e-07 -129.20093 0 Loop time of 3.62306 on 1 procs for 1158 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.199076837 -129.200926713 -129.200926713 Force two-norm initial, final = 0.708157 6.54348e-08 Force max component initial, final = 0.553986 1.14204e-08 Final line search alpha, max atom move = 1 1.14204e-08 Iterations, force evaluations = 1158 2316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9654 | 2.9654 | 2.9654 | 0.0 | 81.85 Neigh | 0.17568 | 0.17568 | 0.17568 | 0.0 | 4.85 Comm | 0.080291 | 0.080291 | 0.080291 | 0.0 | 2.22 Output | 0.00029421 | 0.00029421 | 0.00029421 | 0.0 | 0.01 Modify | 0.0014019 | 0.0014019 | 0.0014019 | 0.0 | 0.04 Other | | 0.4 | | | 11.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48568 ave 48568 max 48568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48568 Ave neighs/atom = 418.69 Neighbor list builds = 78 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1718737 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1718737 -129.15023 -129.15023 92.437075 -84.162884 108.19533 253.27878 -129.15023 0 1718800 -129.15292 -129.15292 -13.233929 -23.532274 -26.331488 10.161976 -129.15292 0 1718900 -129.153 -129.153 -0.008958683 -0.022966549 -0.0031199144 -0.0007895853 -129.153 0 1719000 -129.153 -129.153 0.04273259 0.031542175 0.0038444986 0.092811096 -129.153 0 1719100 -129.153 -129.153 0.14949763 0.48203779 0.23848253 -0.27202743 -129.153 0 1719200 -129.153 -129.153 0.094124044 -0.05715966 0.28117721 0.058354584 -129.153 0 1719300 -129.153 -129.153 -0.00050601597 -0.017261673 0.01164645 0.0040971749 -129.153 0 1719400 -129.153 -129.153 0.016835673 0.1443956 -0.081409999 -0.012478586 -129.153 0 1719500 -129.153 -129.153 0.0037429374 0.0058523155 -0.0016960759 0.0070725724 -129.153 0 1719544 -129.153 -129.153 -5.7821986e-06 -9.5448919e-05 6.9191924e-05 8.9103993e-06 -129.153 0 Loop time of 2.65834 on 1 procs for 807 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.150225895 -129.152997239 -129.152997239 Force two-norm initial, final = 0.819686 3.54319e-07 Force max component initial, final = 0.707816 2.66858e-07 Final line search alpha, max atom move = 1 2.66858e-07 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0714 | 2.0714 | 2.0714 | 0.0 | 77.92 Neigh | 0.18036 | 0.18036 | 0.18036 | 0.0 | 6.78 Comm | 0.10204 | 0.10204 | 0.10204 | 0.0 | 3.84 Output | 0.0002439 | 0.0002439 | 0.0002439 | 0.0 | 0.01 Modify | 0.017139 | 0.017139 | 0.017139 | 0.0 | 0.64 Other | | 0.2871 | | | 10.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48520 ave 48520 max 48520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48520 Ave neighs/atom = 418.276 Neighbor list builds = 84 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1719544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1719544 -129.10209 -129.10209 93.055567 -69.954528 93.812779 255.30845 -129.10209 0 1719600 -129.10477 -129.10477 9.449605 32.41708 -0.40980211 -3.6584634 -129.10477 0 1719700 -129.10487 -129.10487 -0.39468275 -0.46747968 -0.73485903 0.018290455 -129.10487 0 1719800 -129.10488 -129.10488 1.0692724 1.05292 1.0847805 1.0701167 -129.10488 0 1719900 -129.10488 -129.10488 0.060598624 -0.30399063 -0.33235339 0.81813989 -129.10488 0 1720000 -129.10488 -129.10488 -0.023978461 -0.0090993073 -0.043438184 -0.019397892 -129.10488 0 1720040 -129.10488 -129.10488 -0.00032690493 -0.00044870033 -0.00022008886 -0.00031192558 -129.10488 0 Loop time of 1.83771 on 1 procs for 496 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.102091984 -129.10487708 -129.10487708 Force two-norm initial, final = 0.800482 2.43882e-06 Force max component initial, final = 0.713668 1.25475e-06 Final line search alpha, max atom move = 1 1.25475e-06 Iterations, force evaluations = 496 992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2712 | 1.2712 | 1.2712 | 0.0 | 69.17 Neigh | 0.37045 | 0.37045 | 0.37045 | 0.0 | 20.16 Comm | 0.05308 | 0.05308 | 0.05308 | 0.0 | 2.89 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.01 Modify | 0.00062275 | 0.00062275 | 0.00062275 | 0.0 | 0.03 Other | | 0.1422 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48456 ave 48456 max 48456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48456 Ave neighs/atom = 417.724 Neighbor list builds = 125 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1720040 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1720040 -129.05981 -129.05981 81.520621 -56.426414 75.905796 225.08248 -129.05981 0 1720100 -129.06195 -129.06195 -2.5242807 -14.400885 6.4181133 0.40992998 -129.06195 0 1720200 -129.06202 -129.06202 0.52512232 -0.91929893 1.3984457 1.0962202 -129.06202 0 1720300 -129.06202 -129.06202 0.0046166687 0.11498269 0.0029290035 -0.10406169 -129.06202 0 1720400 -129.06202 -129.06202 -0.0006426294 -0.0026648534 0.0027701597 -0.0020331945 -129.06202 0 1720417 -129.06202 -129.06202 0.00067506075 -0.00038790748 0.0014727912 0.00094029855 -129.06202 0 Loop time of 1.30829 on 1 procs for 377 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.059813988 -129.062019998 -129.062019998 Force two-norm initial, final = 0.696587 2.10257e-05 Force max component initial, final = 0.62934 5.56964e-06 Final line search alpha, max atom move = 1 5.56964e-06 Iterations, force evaluations = 377 754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98211 | 0.98211 | 0.98211 | 0.0 | 75.07 Neigh | 0.19112 | 0.19112 | 0.19112 | 0.0 | 14.61 Comm | 0.026545 | 0.026545 | 0.026545 | 0.0 | 2.03 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.01 Modify | 0.0004282 | 0.0004282 | 0.0004282 | 0.0 | 0.03 Other | | 0.108 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48448 ave 48448 max 48448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48448 Ave neighs/atom = 417.655 Neighbor list builds = 94 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1720417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1720417 -129.02623 -129.02623 66.853047 -39.366925 58.300343 181.62572 -129.02623 0 1720500 -129.02762 -129.02762 0.39208069 -2.1636599 0.27040967 3.0694923 -129.02762 0 1720600 -129.02765 -129.02765 -0.1884172 -0.69956649 -0.69477506 0.82908996 -129.02765 0 1720700 -129.02766 -129.02766 -0.095839846 -0.27414312 -0.12513695 0.11176054 -129.02766 0 1720800 -129.02766 -129.02766 -0.22185778 0.29788238 -0.53811318 -0.42534253 -129.02766 0 1720900 -129.02766 -129.02766 -0.025685744 -0.036298175 -0.033778766 -0.0069802916 -129.02766 0 1720998 -129.02766 -129.02766 -0.003591429 -0.0038866395 -0.0073135386 0.00042589125 -129.02766 0 Loop time of 2.13522 on 1 procs for 581 steps with 116 atoms 46.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.026231041 -129.027656114 -129.027656114 Force two-norm initial, final = 0.555871 3.41787e-05 Force max component initial, final = 0.507955 2.04572e-05 Final line search alpha, max atom move = 1 2.04572e-05 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5383 | 1.5383 | 1.5383 | 0.0 | 72.05 Neigh | 0.27481 | 0.27481 | 0.27481 | 0.0 | 12.87 Comm | 0.099905 | 0.099905 | 0.099905 | 0.0 | 4.68 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.01 Modify | 0.00071073 | 0.00071073 | 0.00071073 | 0.0 | 0.03 Other | | 0.2213 | | | 10.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48432 ave 48432 max 48432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48432 Ave neighs/atom = 417.517 Neighbor list builds = 132 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1720998 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1720998 -129.00274 -129.00274 45.505177 -28.950546 38.512964 126.95311 -129.00274 0 1721000 -129.00279 -129.00279 -1.7021956 8.3733751 3.7300899 -17.210052 -129.00279 0 1721100 -129.00345 -129.00345 2.4140444 4.5092789 0.030120644 2.7027337 -129.00345 0 1721200 -129.00345 -129.00345 -0.05228092 -0.13051918 -0.24229484 0.21597126 -129.00345 0 1721300 -129.00345 -129.00345 0.19739995 0.10576215 0.32541597 0.16102171 -129.00345 0 1721400 -129.00345 -129.00345 0.00069563527 -0.012392205 0.011987781 0.002491329 -129.00345 0 1721500 -129.00345 -129.00345 0.015545018 0.012337671 0.013040323 0.021257059 -129.00345 0 1721600 -129.00345 -129.00345 4.6824833e-05 0.00013728727 -0.00014433386 0.00014752109 -129.00345 0 1721700 -129.00345 -129.00345 -4.4081578e-06 -4.3410842e-06 -7.0054234e-06 -1.8779657e-06 -129.00345 0 1721758 -129.00345 -129.00345 -2.8269054e-07 3.3763109e-08 -9.9637312e-08 -7.821974e-07 -129.00345 0 Loop time of 2.4023 on 1 procs for 760 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.002743798 -129.003448704 -129.003448704 Force two-norm initial, final = 0.387631 2.34424e-09 Force max component initial, final = 0.35512 2.18797e-09 Final line search alpha, max atom move = 1 2.18797e-09 Iterations, force evaluations = 760 1520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.903 | 1.903 | 1.903 | 0.0 | 79.22 Neigh | 0.15985 | 0.15985 | 0.15985 | 0.0 | 6.65 Comm | 0.085481 | 0.085481 | 0.085481 | 0.0 | 3.56 Output | 0.00021219 | 0.00021219 | 0.00021219 | 0.0 | 0.01 Modify | 0.00087476 | 0.00087476 | 0.00087476 | 0.0 | 0.04 Other | | 0.2529 | | | 10.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48472 ave 48472 max 48472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48472 Ave neighs/atom = 417.862 Neighbor list builds = 68 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1721758 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1721758 -128.99005 -128.99005 24.572364 -15.656222 20.281553 69.091761 -128.99005 0 1721800 -128.99024 -128.99024 -7.9806505 -9.3355165 -13.956845 -0.64959005 -128.99024 0 1721900 -128.99026 -128.99026 -1.885815 -0.95836666 -2.1268504 -2.5722279 -128.99026 0 1722000 -128.99026 -128.99026 0.06269539 0.015568007 0.054556431 0.11796173 -128.99026 0 1722100 -128.99026 -128.99026 0.0054627941 0.0059689062 0.0032681809 0.0071512953 -128.99026 0 1722200 -128.99026 -128.99026 -2.048078e-05 1.9327354e-05 5.3967265e-05 -0.00013473696 -128.99026 0 1722300 -128.99026 -128.99026 -7.9481382e-08 -7.8653384e-07 5.2598633e-07 2.2103354e-08 -128.99026 0 1722400 -128.99026 -128.99026 -2.0111432e-07 -1.0399936e-07 -1.0002009e-07 -3.9932351e-07 -128.99026 0 1722500 -128.99026 -128.99026 9.041887e-10 -9.9954277e-10 2.1451661e-09 1.5669427e-09 -128.99026 0 1722550 -128.99026 -128.99026 8.7362902e-09 1.060688e-08 2.7488516e-09 1.2853139e-08 -128.99026 0 Loop time of 2.39292 on 1 procs for 792 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.990046377 -128.990258174 -128.990258174 Force two-norm initial, final = 0.210396 4.84462e-11 Force max component initial, final = 0.193294 3.59581e-11 Final line search alpha, max atom move = 1 3.59581e-11 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9421 | 1.9421 | 1.9421 | 0.0 | 81.16 Neigh | 0.076987 | 0.076987 | 0.076987 | 0.0 | 3.22 Comm | 0.084727 | 0.084727 | 0.084727 | 0.0 | 3.54 Output | 0.00022411 | 0.00022411 | 0.00022411 | 0.0 | 0.01 Modify | 0.00088859 | 0.00088859 | 0.00088859 | 0.0 | 0.04 Other | | 0.288 | | | 12.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48464 ave 48464 max 48464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48464 Ave neighs/atom = 417.793 Neighbor list builds = 44 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1722550 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1722550 -128.98838 -128.98838 5.5811991 -1.5067921 5.9583103 12.292079 -128.98838 0 1722600 -128.98838 -128.98838 0.0055398954 -0.013326688 0.0005818002 0.029364574 -128.98838 0 1722700 -128.98838 -128.98838 -0.0022184256 -0.0024640409 0.0021030506 -0.0062942866 -128.98838 0 1722800 -128.98838 -128.98838 -0.0013378876 -0.00010564105 -0.0012486099 -0.0026594118 -128.98838 0 1722900 -128.98838 -128.98838 -0.00018943375 -0.00045014188 -0.00013599689 1.7837506e-05 -128.98838 0 1722907 -128.98838 -128.98838 9.2635402e-08 1.7586483e-06 -4.913037e-06 3.4322949e-06 -128.98838 0 Loop time of 1.09573 on 1 procs for 357 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.988377265 -128.988382971 -128.988382971 Force two-norm initial, final = 0.0390075 5.33196e-08 Force max component initial, final = 0.0343914 1.37461e-08 Final line search alpha, max atom move = 1 1.37461e-08 Iterations, force evaluations = 357 714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89836 | 0.89836 | 0.89836 | 0.0 | 81.99 Neigh | 0.019676 | 0.019676 | 0.019676 | 0.0 | 1.80 Comm | 0.045234 | 0.045234 | 0.045234 | 0.0 | 4.13 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.01 Modify | 0.00041723 | 0.00041723 | 0.00041723 | 0.0 | 0.04 Other | | 0.1319 | | | 12.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48461 ave 48461 max 48461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48461 Ave neighs/atom = 417.767 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1722907 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1722907 -128.99777 -128.99777 -18.996435 7.4456519 -14.81145 -49.623507 -128.99777 0 1723000 -128.99788 -128.99788 0.48945405 0.091847201 1.5682432 -0.19172821 -128.99788 0 1723100 -128.99788 -128.99788 -0.14959484 -0.30916749 -0.55135366 0.41173663 -128.99788 0 1723200 -128.99788 -128.99788 0.035220148 -0.19203753 0.082794487 0.21490349 -128.99788 0 1723300 -128.99788 -128.99788 -0.041772507 -0.010740363 -0.23164356 0.1170664 -128.99788 0 1723400 -128.99788 -128.99788 -0.012346972 -0.0087371565 -0.01822889 -0.010074869 -128.99788 0 1723473 -128.99788 -128.99788 8.1985078e-05 0.0017823095 -0.00057022688 -0.00096612741 -128.99788 0 Loop time of 1.8227 on 1 procs for 566 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.997773376 -128.997878851 -128.997878851 Force two-norm initial, final = 0.149176 5.89693e-06 Force max component initial, final = 0.138841 4.98638e-06 Final line search alpha, max atom move = 1 4.98638e-06 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4451 | 1.4451 | 1.4451 | 0.0 | 79.28 Neigh | 0.072655 | 0.072655 | 0.072655 | 0.0 | 3.99 Comm | 0.12967 | 0.12967 | 0.12967 | 0.0 | 7.11 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.01 Modify | 0.0007236 | 0.0007236 | 0.0007236 | 0.0 | 0.04 Other | | 0.1744 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48525 ave 48525 max 48525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48525 Ave neighs/atom = 418.319 Neighbor list builds = 38 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1723473 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1723473 -129.01808 -129.01808 -36.247255 24.165962 -30.431873 -102.47585 -129.01808 0 1723500 -129.01851 -129.01851 -0.65168826 -4.9829743 2.6945472 0.33336228 -129.01851 0 1723600 -129.01856 -129.01856 0.71608682 -1.5825365 3.6923553 0.038441674 -129.01856 0 1723700 -129.01856 -129.01856 0.11580713 0.076757377 0.098897577 0.17176644 -129.01856 0 1723800 -129.01856 -129.01856 0.005881703 0.013985298 0.0029952818 0.00066452974 -129.01856 0 1723900 -129.01856 -129.01856 0.010204776 0.012971006 -0.0024655796 0.020108902 -129.01856 0 1723964 -129.01856 -129.01856 0.00014329334 0.00025633385 -1.4776123e-05 0.0001883223 -129.01856 0 Loop time of 1.75043 on 1 procs for 491 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.018076738 -129.018560948 -129.018560948 Force two-norm initial, final = 0.312784 9.00191e-07 Force max component initial, final = 0.2867 7.17048e-07 Final line search alpha, max atom move = 1 7.17048e-07 Iterations, force evaluations = 491 982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.196 | 1.196 | 1.196 | 0.0 | 68.33 Neigh | 0.22032 | 0.22032 | 0.22032 | 0.0 | 12.59 Comm | 0.070909 | 0.070909 | 0.070909 | 0.0 | 4.05 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.01 Modify | 0.0005765 | 0.0005765 | 0.0005765 | 0.0 | 0.03 Other | | 0.2625 | | | 14.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48525 ave 48525 max 48525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48525 Ave neighs/atom = 418.319 Neighbor list builds = 100 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1723964 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1723964 -129.04869 -129.04869 -54.324616 35.851347 -46.768524 -152.05667 -129.04869 0 1724000 -129.04972 -129.04972 -1.1158954 3.5766308 -5.2183042 -1.7060126 -129.04972 0 1724100 -129.04978 -129.04978 5.7802635 7.2046694 1.6075836 8.5285374 -129.04978 0 1724200 -129.04979 -129.04979 0.37786886 0.33798419 0.80709928 -0.011476885 -129.04979 0 1724300 -129.04979 -129.04979 -0.30865084 -0.51788768 0.046787674 -0.45485251 -129.04979 0 1724400 -129.04979 -129.04979 -0.023374049 -0.048722509 -0.0066927952 -0.014706844 -129.04979 0 1724500 -129.04979 -129.04979 -2.6187006e-05 -0.00042771666 0.00019164632 0.00015750932 -129.04979 0 1724593 -129.04979 -129.04979 -1.8904479e-05 -3.4686294e-05 3.5505469e-05 -5.7532611e-05 -129.04979 0 Loop time of 2.05757 on 1 procs for 629 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.048693276 -129.049785818 -129.049785818 Force two-norm initial, final = 0.465435 2.81863e-07 Force max component initial, final = 0.425365 1.60946e-07 Final line search alpha, max atom move = 1 1.60946e-07 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6584 | 1.6584 | 1.6584 | 0.0 | 80.60 Neigh | 0.1769 | 0.1769 | 0.1769 | 0.0 | 8.60 Comm | 0.05543 | 0.05543 | 0.05543 | 0.0 | 2.69 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.01 Modify | 0.00072026 | 0.00072026 | 0.00072026 | 0.0 | 0.04 Other | | 0.166 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48517 ave 48517 max 48517 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48517 Ave neighs/atom = 418.25 Neighbor list builds = 96 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1724593 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1724593 -129.08837 -129.08837 -71.305811 45.262875 -63.41213 -195.76818 -129.08837 0 1724600 -129.08957 -129.08957 -9.853151 -27.491162 -32.207916 30.139625 -129.08957 0 1724700 -129.09018 -129.09018 0.38548338 0.36823503 0.39290247 0.39531262 -129.09018 0 1724800 -129.0902 -129.0902 -0.053096461 -0.14418698 -0.036451121 0.021348714 -129.0902 0 1724900 -129.0902 -129.0902 -0.018444498 -0.050945748 0.024255841 -0.028643586 -129.0902 0 1725000 -129.0902 -129.0902 -0.027336948 -0.00040540169 -0.029671713 -0.05193373 -129.0902 0 1725100 -129.0902 -129.0902 -0.010991345 -0.028543304 -0.0071466726 0.0027159413 -129.0902 0 1725200 -129.0902 -129.0902 0.016123968 0.024989241 -0.0048653177 0.028247981 -129.0902 0 1725300 -129.0902 -129.0902 -0.044569049 -0.018461401 -0.070652652 -0.044593094 -129.0902 0 1725400 -129.0902 -129.0902 -0.00057719961 -6.6479668e-05 -0.00065558934 -0.0010095298 -129.0902 0 1725500 -129.0902 -129.0902 1.2357439e-05 -3.1930489e-05 0.00010262347 -3.3620662e-05 -129.0902 0 1725600 -129.0902 -129.0902 3.1158496e-07 3.6924918e-07 6.0487554e-07 -3.9369831e-08 -129.0902 0 1725700 -129.0902 -129.0902 8.1949395e-09 1.0283956e-08 1.1074874e-08 3.2259878e-09 -129.0902 0 1725704 -129.0902 -129.0902 1.1509651e-09 -6.105618e-10 4.4565185e-09 -3.9306141e-10 -129.0902 0 Loop time of 3.61009 on 1 procs for 1111 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.088373545 -129.090202535 -129.090202535 Force two-norm initial, final = 0.601088 2.17925e-11 Force max component initial, final = 0.54755 1.24623e-11 Final line search alpha, max atom move = 1 1.24623e-11 Iterations, force evaluations = 1111 2222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7567 | 2.7567 | 2.7567 | 0.0 | 76.36 Neigh | 0.24561 | 0.24561 | 0.24561 | 0.0 | 6.80 Comm | 0.17412 | 0.17412 | 0.17412 | 0.0 | 4.82 Output | 0.00086164 | 0.00086164 | 0.00086164 | 0.0 | 0.02 Modify | 0.025299 | 0.025299 | 0.025299 | 0.0 | 0.70 Other | | 0.4075 | | | 11.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48549 ave 48549 max 48549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48549 Ave neighs/atom = 418.526 Neighbor list builds = 100 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1725704 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1725704 -129.13481 -129.13481 -79.030074 59.361947 -77.398887 -219.05328 -129.13481 0 1725800 -129.13721 -129.13721 -0.27965541 -4.265908 6.8628367 -3.4358949 -129.13721 0 1725900 -129.13725 -129.13725 0.34856611 1.5857003 -0.64166074 0.10165878 -129.13725 0 1726000 -129.13726 -129.13726 0.029864414 0.088773551 -0.10350593 0.10432562 -129.13726 0 1726100 -129.13726 -129.13726 -0.15784397 -0.35711589 0.023850245 -0.14026628 -129.13726 0 1726200 -129.13726 -129.13726 -0.030882207 -0.035915271 -0.024624328 -0.032107022 -129.13726 0 1726300 -129.13726 -129.13726 -0.027423319 0.00029617312 -0.052776443 -0.029789688 -129.13726 0 1726346 -129.13726 -129.13726 -0.012061055 -0.023101359 -0.0026741315 -0.010407676 -129.13726 0 Loop time of 2.22796 on 1 procs for 642 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.13481008 -129.13725595 -129.13725595 Force two-norm initial, final = 0.684253 9.9516e-05 Force max component initial, final = 0.612538 6.45743e-05 Final line search alpha, max atom move = 1 6.45743e-05 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5888 | 1.5888 | 1.5888 | 0.0 | 71.31 Neigh | 0.30503 | 0.30503 | 0.30503 | 0.0 | 13.69 Comm | 0.092031 | 0.092031 | 0.092031 | 0.0 | 4.13 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.01 Modify | 0.00077605 | 0.00077605 | 0.00077605 | 0.0 | 0.03 Other | | 0.2412 | | | 10.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48573 ave 48573 max 48573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48573 Ave neighs/atom = 418.733 Neighbor list builds = 143 Dangerous builds = 96 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1726346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1726346 -129.18375 -129.18375 -83.465066 71.915045 -92.371061 -229.93918 -129.18375 0 1726400 -129.18629 -129.18629 0.71830688 1.3339324 2.134316 -1.3133278 -129.18629 0 1726500 -129.18641 -129.18641 0.32746602 0.77182913 0.93754383 -0.72697489 -129.18641 0 1726600 -129.18641 -129.18641 -0.32203385 0.42260578 -0.54119283 -0.84751451 -129.18641 0 1726700 -129.18641 -129.18641 -0.36754489 -0.28384222 -0.45573866 -0.36305378 -129.18641 0 1726800 -129.18641 -129.18641 0.0024274707 -0.00087595619 -0.0057964214 0.01395479 -129.18641 0 1726900 -129.18641 -129.18641 0.001091661 0.0014592466 0.00085601583 0.00095972047 -129.18641 0 1726991 -129.18641 -129.18641 -6.2296118e-06 5.827954e-05 -2.1851094e-05 -5.5117282e-05 -129.18641 0 Loop time of 2.22308 on 1 procs for 645 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.183750796 -129.186407849 -129.186407849 Force two-norm initial, final = 0.735182 2.38724e-07 Force max component initial, final = 0.642815 1.62857e-07 Final line search alpha, max atom move = 1 1.62857e-07 Iterations, force evaluations = 645 1290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7088 | 1.7088 | 1.7088 | 0.0 | 76.87 Neigh | 0.2257 | 0.2257 | 0.2257 | 0.0 | 10.15 Comm | 0.087856 | 0.087856 | 0.087856 | 0.0 | 3.95 Output | 0.00020313 | 0.00020313 | 0.00020313 | 0.0 | 0.01 Modify | 0.00074887 | 0.00074887 | 0.00074887 | 0.0 | 0.03 Other | | 0.1997 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48581 ave 48581 max 48581 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48581 Ave neighs/atom = 418.802 Neighbor list builds = 134 Dangerous builds = 92 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1726991 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1726991 -129.22805 -129.22805 -73.526165 86.732089 -103.05322 -204.25737 -129.22805 0 1727000 -129.22944 -129.22944 -13.350521 -7.5217241 -14.347685 -18.182153 -129.22944 0 1727100 -129.23016 -129.23016 -4.6487054 -3.4094243 -3.3465426 -7.1901494 -129.23016 0 1727200 -129.23018 -129.23018 0.51349022 0.13283741 1.506034 -0.098400806 -129.23018 0 1727300 -129.23018 -129.23018 -0.0211044 0.063462833 -0.052914535 -0.073861498 -129.23018 0 1727400 -129.23018 -129.23018 -0.0092675414 -0.15743427 0.03741262 0.092219022 -129.23018 0 1727500 -129.23018 -129.23018 -0.00010806739 0.00016656055 -1.2027383e-05 -0.00047873535 -129.23018 0 1727553 -129.23018 -129.23018 -0.00040878125 -0.00013956943 -0.0013406859 0.00025391157 -129.23018 0 Loop time of 1.94604 on 1 procs for 562 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.228045685 -129.230175593 -129.230175593 Force two-norm initial, final = 0.695541 3.84367e-06 Force max component initial, final = 0.570872 3.74679e-06 Final line search alpha, max atom move = 1 3.74679e-06 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5465 | 1.5465 | 1.5465 | 0.0 | 79.47 Neigh | 0.12437 | 0.12437 | 0.12437 | 0.0 | 6.39 Comm | 0.097744 | 0.097744 | 0.097744 | 0.0 | 5.02 Output | 0.00013852 | 0.00013852 | 0.00013852 | 0.0 | 0.01 Modify | 0.00067782 | 0.00067782 | 0.00067782 | 0.0 | 0.03 Other | | 0.1767 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48613 ave 48613 max 48613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48613 Ave neighs/atom = 419.078 Neighbor list builds = 104 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1727553 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1727553 -129.25714 -129.25714 -47.258705 98.90487 -108.37404 -132.30695 -129.25714 0 1727600 -129.25801 -129.25801 -4.5273701 -21.186241 18.555456 -10.951326 -129.25801 0 1727700 -129.25808 -129.25808 1.2075107 -1.4758385 2.4208018 2.6775687 -129.25808 0 1727800 -129.25808 -129.25808 -0.00016339439 0.048597813 0.045697286 -0.094785282 -129.25808 0 1727900 -129.25808 -129.25808 0.015476935 0.0020323057 -0.021134917 0.065533417 -129.25808 0 1728000 -129.25808 -129.25808 0.0011937619 -0.0011088068 0.0011844047 0.0035056877 -129.25808 0 1728018 -129.25808 -129.25808 0.00013159811 -0.0011167994 0.00050447287 0.0010071208 -129.25808 0 Loop time of 1.62779 on 1 procs for 465 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.257144734 -129.258078764 -129.258078764 Force two-norm initial, final = 0.558251 4.8057e-06 Force max component initial, final = 0.3697 3.11944e-06 Final line search alpha, max atom move = 1 3.11944e-06 Iterations, force evaluations = 465 930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2155 | 1.2155 | 1.2155 | 0.0 | 74.67 Neigh | 0.24154 | 0.24154 | 0.24154 | 0.0 | 14.84 Comm | 0.064614 | 0.064614 | 0.064614 | 0.0 | 3.97 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.01 Modify | 0.0005641 | 0.0005641 | 0.0005641 | 0.0 | 0.03 Other | | 0.1054 | | | 6.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48613 ave 48613 max 48613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48613 Ave neighs/atom = 419.078 Neighbor list builds = 108 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1728018 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1728018 -129.2587 -129.2587 0.080748965 109.89865 -104.294 -5.3624003 -129.2587 0 1728100 -129.25877 -129.25877 -0.068209403 -0.29474415 0.19439168 -0.10427573 -129.25877 0 1728200 -129.25877 -129.25877 -0.016222898 -0.0053210012 -0.02627341 -0.017074283 -129.25877 0 1728300 -129.25877 -129.25877 -0.0065526701 0.0052417693 -0.018507935 -0.0063918451 -129.25877 0 1728400 -129.25877 -129.25877 -0.0020457305 -0.0039311672 0.00077429113 -0.0029803154 -129.25877 0 1728500 -129.25877 -129.25877 -8.9505406e-05 -7.1714943e-05 -0.00010491022 -9.1891055e-05 -129.25877 0 1728600 -129.25877 -129.25877 -5.0185038e-07 -7.5202913e-07 -3.5850966e-07 -3.9501237e-07 -129.25877 0 Loop time of 1.86856 on 1 procs for 582 steps with 116 atoms 47.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.2587006 -129.258769505 -129.258769505 Force two-norm initial, final = 0.423576 2.58209e-09 Force max component initial, final = 0.307043 2.10059e-09 Final line search alpha, max atom move = 1 2.10059e-09 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5687 | 1.5687 | 1.5687 | 0.0 | 83.95 Neigh | 0.001667 | 0.001667 | 0.001667 | 0.0 | 0.09 Comm | 0.044851 | 0.044851 | 0.044851 | 0.0 | 2.40 Output | 0.00012827 | 0.00012827 | 0.00012827 | 0.0 | 0.01 Modify | 0.00072122 | 0.00072122 | 0.00072122 | 0.0 | 0.04 Other | | 0.2525 | | | 13.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48605 ave 48605 max 48605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48605 Ave neighs/atom = 419.009 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1728600 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1728600 -129.22357 -129.22357 62.256344 110.50785 -91.144022 167.4052 -129.22357 0 1728700 -129.22489 -129.22489 9.206537 15.024468 4.7734624 7.8216803 -129.22489 0 1728800 -129.22491 -129.22491 0.41783118 0.40509289 0.51190813 0.33649253 -129.22491 0 1728900 -129.22491 -129.22491 0.13317888 -0.0039235985 0.14142921 0.26203102 -129.22491 0 1729000 -129.22491 -129.22491 -0.11246177 -0.023819258 -0.1334977 -0.18006834 -129.22491 0 1729100 -129.22491 -129.22491 -0.062171957 -0.12832011 -0.10918283 0.050987065 -129.22491 0 1729200 -129.22491 -129.22491 0.050869241 0.012389514 0.062085629 0.078132581 -129.22491 0 1729300 -129.22491 -129.22491 -0.025346067 0.011233298 -0.024119659 -0.063151841 -129.22491 0 1729400 -129.22491 -129.22491 0.000115597 0.00016640286 8.9714961e-05 9.0673176e-05 -129.22491 0 1729405 -129.22491 -129.22491 -5.9996507e-05 -0.00040436806 0.00020830397 1.6074566e-05 -129.22491 0 Loop time of 2.62405 on 1 procs for 805 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.223572693 -129.224909982 -129.224909982 Force two-norm initial, final = 0.624522 1.39827e-06 Force max component initial, final = 0.467709 1.12978e-06 Final line search alpha, max atom move = 1 1.12978e-06 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1862 | 2.1862 | 2.1862 | 0.0 | 83.31 Neigh | 0.13621 | 0.13621 | 0.13621 | 0.0 | 5.19 Comm | 0.10219 | 0.10219 | 0.10219 | 0.0 | 3.89 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.01 Modify | 0.00092363 | 0.00092363 | 0.00092363 | 0.0 | 0.04 Other | | 0.1983 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48573 ave 48573 max 48573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48573 Ave neighs/atom = 418.733 Neighbor list builds = 82 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1729405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1729405 -129.15257 -129.15257 127.11675 99.80732 -70.107638 351.65057 -129.15257 0 1729500 -129.15786 -129.15786 8.7996203 -0.59129276 12.252275 14.737879 -129.15786 0 1729600 -129.15794 -129.15794 -0.21617144 -0.069856429 -0.40494762 -0.17371027 -129.15794 0 1729700 -129.15794 -129.15794 -0.32130926 -0.28231833 -0.47191415 -0.20969529 -129.15794 0 1729800 -129.15795 -129.15795 -0.085577018 -0.18416122 0.13626469 -0.20883452 -129.15795 0 1729900 -129.15795 -129.15795 -0.14221616 0.016410358 -0.238719 -0.20433984 -129.15795 0 1730000 -129.15795 -129.15795 -0.042001772 -0.097375069 0.0081242142 -0.03675446 -129.15795 0 1730100 -129.15795 -129.15795 -0.0059788394 -0.0055931625 -0.010539887 -0.0018034681 -129.15795 0 1730200 -129.15795 -129.15795 -8.7318611e-05 -0.00012367699 4.5076224e-05 -0.00018335506 -129.15795 0 1730225 -129.15795 -129.15795 3.588606e-06 -2.4500939e-06 1.3136131e-05 7.9780842e-08 -129.15795 0 Loop time of 2.86551 on 1 procs for 820 steps with 116 atoms 48.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.152572367 -129.157945436 -129.157945436 Force two-norm initial, final = 1.06315 5.43219e-08 Force max component initial, final = 0.982636 3.67244e-08 Final line search alpha, max atom move = 1 3.67244e-08 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1266 | 2.1266 | 2.1266 | 0.0 | 74.21 Neigh | 0.27078 | 0.27078 | 0.27078 | 0.0 | 9.45 Comm | 0.13798 | 0.13798 | 0.13798 | 0.0 | 4.82 Output | 0.00021505 | 0.00021505 | 0.00021505 | 0.0 | 0.01 Modify | 0.0010326 | 0.0010326 | 0.0010326 | 0.0 | 0.04 Other | | 0.3289 | | | 11.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48565 ave 48565 max 48565 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48565 Ave neighs/atom = 418.664 Neighbor list builds = 116 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1730225 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1730225 -129.05712 -129.05712 177.97975 78.671594 -47.062072 502.32972 -129.05712 0 1730300 -129.06714 -129.06714 -3.0420832 -1.7002715 -5.6002617 -1.8257165 -129.06714 0 1730400 -129.06737 -129.06737 -0.049397459 -0.61797176 0.15042234 0.31935704 -129.06737 0 1730500 -129.06737 -129.06737 -0.091015135 -0.045523236 -0.078818308 -0.14870386 -129.06737 0 1730600 -129.06737 -129.06737 0.012495257 -0.14996421 0.037726554 0.14972343 -129.06737 0 1730700 -129.06737 -129.06737 -0.00025942292 -0.0059606888 0.0060117538 -0.00082933373 -129.06737 0 1730800 -129.06737 -129.06737 -5.3106933e-06 0.00015187368 -0.00010276875 -6.5037007e-05 -129.06737 0 1730900 -129.06737 -129.06737 -3.7702841e-08 -3.920063e-07 3.3936103e-07 -6.0463248e-08 -129.06737 0 1731000 -129.06737 -129.06737 -5.040787e-09 -3.8379548e-09 -7.0183574e-09 -4.2660487e-09 -129.06737 0 1731011 -129.06737 -129.06737 -8.4709583e-10 -9.8191577e-10 3.0628922e-10 -1.8656609e-09 -129.06737 0 Loop time of 2.65168 on 1 procs for 786 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.057118317 -129.067372867 -129.067372867 Force two-norm initial, final = 1.46093 1.58876e-11 Force max component initial, final = 1.40417 5.21452e-12 Final line search alpha, max atom move = 1 5.21452e-12 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0193 | 2.0193 | 2.0193 | 0.0 | 76.15 Neigh | 0.24058 | 0.24058 | 0.24058 | 0.0 | 9.07 Comm | 0.13957 | 0.13957 | 0.13957 | 0.0 | 5.26 Output | 0.00024772 | 0.00024772 | 0.00024772 | 0.0 | 0.01 Modify | 0.00096774 | 0.00096774 | 0.00096774 | 0.0 | 0.04 Other | | 0.251 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48541 ave 48541 max 48541 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48541 Ave neighs/atom = 418.457 Neighbor list builds = 120 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1731011 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1731011 -128.95204 -128.95204 205.83478 52.235937 -27.817156 593.08555 -128.95204 0 1731100 -128.96519 -128.96519 8.9849543 1.806033 10.177183 14.971646 -128.96519 0 1731200 -128.96554 -128.96554 -4.0514245 -4.487489 -8.7561084 1.089324 -128.96554 0 1731300 -128.9656 -128.9656 0.2113601 1.877675 2.6092429 -3.8528376 -128.9656 0 1731400 -128.9656 -128.9656 0.032169076 0.041544359 0.030836603 0.024126267 -128.9656 0 1731500 -128.9656 -128.9656 -0.01051831 0.0046892913 0.017680518 -0.053924739 -128.9656 0 1731600 -128.9656 -128.9656 0.065524157 0.073641147 0.13371135 -0.01078003 -128.9656 0 1731700 -128.9656 -128.9656 0.042233763 0.027696689 -0.022675727 0.12168033 -128.9656 0 1731800 -128.9656 -128.9656 0.01511467 -0.0044652837 0.0056572223 0.04415207 -128.9656 0 1731900 -128.9656 -128.9656 0.0031476196 0.0049982088 0.0011441738 0.0033004761 -128.9656 0 1731949 -128.9656 -128.9656 0.00014050827 0.0033900368 -0.00097936717 -0.0019891448 -128.9656 0 Loop time of 3.40198 on 1 procs for 938 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.952039555 -128.965600801 -128.965600801 Force two-norm initial, final = 1.70566 1.14557e-05 Force max component initial, final = 1.65865 9.48711e-06 Final line search alpha, max atom move = 1 9.48711e-06 Iterations, force evaluations = 938 1876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3586 | 2.3586 | 2.3586 | 0.0 | 69.33 Neigh | 0.5794 | 0.5794 | 0.5794 | 0.0 | 17.03 Comm | 0.083377 | 0.083377 | 0.083377 | 0.0 | 2.45 Output | 0.00022507 | 0.00022507 | 0.00022507 | 0.0 | 0.01 Modify | 0.0012603 | 0.0012603 | 0.0012603 | 0.0 | 0.04 Other | | 0.3792 | | | 11.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48501 ave 48501 max 48501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48501 Ave neighs/atom = 418.112 Neighbor list builds = 232 Dangerous builds = 147 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1731949 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1731949 -128.84846 -128.84846 209.36481 22.847255 -14.144227 619.3914 -128.84846 0 1732000 -128.86203 -128.86203 -24.963874 -12.697392 4.9483129 -67.142543 -128.86203 0 1732100 -128.86283 -128.86283 1.0233647 9.052153 -6.675532 0.69347314 -128.86283 0 1732200 -128.86285 -128.86285 -0.068779545 -0.80489203 -0.1004329 0.6989863 -128.86285 0 1732300 -128.86286 -128.86286 -0.083045479 -0.068177039 -0.093582354 -0.087377045 -128.86286 0 1732400 -128.86286 -128.86286 0.012050911 -0.061809262 0.084001973 0.013960022 -128.86286 0 1732486 -128.86286 -128.86286 -0.00017511786 0.00047226582 0.00035411513 -0.0013517345 -128.86286 0 Loop time of 1.95091 on 1 procs for 537 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.84846325 -128.862856354 -128.862856354 Force two-norm initial, final = 1.77439 4.97139e-06 Force max component initial, final = 1.7332 3.7822e-06 Final line search alpha, max atom move = 1 3.7822e-06 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3973 | 1.3973 | 1.3973 | 0.0 | 71.62 Neigh | 0.27708 | 0.27708 | 0.27708 | 0.0 | 14.20 Comm | 0.099934 | 0.099934 | 0.099934 | 0.0 | 5.12 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.01 Modify | 0.00067353 | 0.00067353 | 0.00067353 | 0.0 | 0.03 Other | | 0.1758 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48485 ave 48485 max 48485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48485 Ave neighs/atom = 417.974 Neighbor list builds = 138 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1732486 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1732486 -128.75262 -128.75262 199.92208 1.94297 -4.8957661 602.71903 -128.75262 0 1732500 -128.76344 -128.76344 13.662945 29.073162 24.66756 -12.751886 -128.76344 0 1732600 -128.76575 -128.76575 0.89798206 5.1935958 -0.74430043 -1.7553492 -128.76575 0 1732700 -128.76597 -128.76597 0.31090831 0.28851169 0.059302843 0.58491039 -128.76597 0 1732800 -128.76598 -128.76598 0.17467902 0.14273408 0.30930709 0.07199589 -128.76598 0 1732900 -128.76598 -128.76598 -0.00093576798 0.0050561019 -0.034497446 0.02663404 -128.76598 0 1733000 -128.76598 -128.76598 -0.14167874 -0.14673302 -0.22525103 -0.053052164 -128.76598 0 1733100 -128.76598 -128.76598 0.00471109 0.056272886 -0.043455658 0.0013160418 -128.76598 0 1733200 -128.76598 -128.76598 0.012998672 -0.014760965 -0.078353018 0.13211 -128.76598 0 1733300 -128.76598 -128.76598 0.0010141446 -0.0033338224 0.0028641729 0.0035120833 -128.76598 0 1733400 -128.76598 -128.76598 1.5772387e-05 -3.5464856e-05 -7.6356328e-05 0.00015913835 -128.76598 0 1733495 -128.76598 -128.76598 -1.100843e-05 -7.8112625e-06 -1.2303408e-05 -1.2910619e-05 -128.76598 0 Loop time of 3.41482 on 1 procs for 1009 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.752618282 -128.765979334 -128.765979334 Force two-norm initial, final = 1.7248 9.77054e-08 Force max component initial, final = 1.68757 3.6147e-08 Final line search alpha, max atom move = 1 3.6147e-08 Iterations, force evaluations = 1009 2018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6677 | 2.6677 | 2.6677 | 0.0 | 78.12 Neigh | 0.35406 | 0.35406 | 0.35406 | 0.0 | 10.37 Comm | 0.098456 | 0.098456 | 0.098456 | 0.0 | 2.88 Output | 0.00026584 | 0.00026584 | 0.00026584 | 0.0 | 0.01 Modify | 0.001224 | 0.001224 | 0.001224 | 0.0 | 0.04 Other | | 0.2931 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48445 ave 48445 max 48445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48445 Ave neighs/atom = 417.629 Neighbor list builds = 158 Dangerous builds = 110 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1733495 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1733495 -128.66716 -128.66716 181.59798 -10.577715 -1.3482182 556.71986 -128.66716 0 1733500 -128.67353 -128.67353 -597.1051 -692.87462 -693.90052 -404.54015 -128.67353 0 1733600 -128.67842 -128.67842 3.0964279 3.9093951 -2.0104519 7.3903404 -128.67842 0 1733700 -128.67846 -128.67846 0.21630404 0.43858022 -0.20293161 0.41326351 -128.67846 0 1733800 -128.67846 -128.67846 -0.30163301 -0.33650427 0.19982741 -0.76822218 -128.67846 0 1733900 -128.67846 -128.67846 -1.0434456 0.14998356 -1.6315285 -1.648792 -128.67846 0 1734000 -128.67846 -128.67846 -0.11000371 -0.052894724 -0.16952107 -0.10759535 -128.67846 0 1734100 -128.67846 -128.67846 -0.089285072 -0.033286621 -0.097712411 -0.13685618 -128.67846 0 1734200 -128.67846 -128.67846 -0.028206724 -0.026319159 -0.017345 -0.040956013 -128.67846 0 1734297 -128.67846 -128.67846 -0.0087352245 -0.011153982 -0.00092931006 -0.014122382 -128.67846 0 Loop time of 2.63271 on 1 procs for 802 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.667157264 -128.678464648 -128.678464648 Force two-norm initial, final = 1.5933 5.05814e-05 Force max component initial, final = 1.55972 3.95643e-05 Final line search alpha, max atom move = 1 3.95643e-05 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0505 | 2.0505 | 2.0505 | 0.0 | 77.89 Neigh | 0.28284 | 0.28284 | 0.28284 | 0.0 | 10.74 Comm | 0.10762 | 0.10762 | 0.10762 | 0.0 | 4.09 Output | 0.00023389 | 0.00023389 | 0.00023389 | 0.0 | 0.01 Modify | 0.00096369 | 0.00096369 | 0.00096369 | 0.0 | 0.04 Other | | 0.1906 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48437 ave 48437 max 48437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48437 Ave neighs/atom = 417.56 Neighbor list builds = 134 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1734297 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1734297 -128.59289 -128.59289 162.33519 -16.143924 2.287232 500.86226 -128.59289 0 1734300 -128.59364 -128.59364 117.47781 62.502175 52.919558 237.01169 -128.59364 0 1734400 -128.60191 -128.60191 -0.66686661 -1.4879571 -0.34838039 -0.16426232 -128.60191 0 1734500 -128.60194 -128.60194 0.23128502 -0.67853887 -0.028870175 1.4012641 -128.60194 0 1734600 -128.60194 -128.60194 -0.27096219 -0.31838974 -0.41152266 -0.082974182 -128.60194 0 1734700 -128.60194 -128.60194 0.00029476177 0.0082179618 0.0040411535 -0.01137483 -128.60194 0 1734800 -128.60194 -128.60194 0.00050766629 -0.0076609872 8.2736246e-05 0.0091012498 -128.60194 0 1734900 -128.60194 -128.60194 1.7584805e-05 2.1378219e-05 1.3369217e-05 1.800698e-05 -128.60194 0 1735000 -128.60194 -128.60194 7.9875815e-08 4.5936478e-07 3.0941486e-07 -5.291522e-07 -128.60194 0 1735100 -128.60194 -128.60194 -4.2881257e-09 -3.0362087e-09 -3.3144094e-09 -6.5137589e-09 -128.60194 0 1735136 -128.60194 -128.60194 2.3443781e-09 4.299745e-09 7.382674e-11 2.6595626e-09 -128.60194 0 Loop time of 2.86468 on 1 procs for 839 steps with 116 atoms 48.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.592891813 -128.601940813 -128.601940813 Force two-norm initial, final = 1.43336 1.69838e-11 Force max component initial, final = 1.40402 1.20603e-11 Final line search alpha, max atom move = 1 1.20603e-11 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2176 | 2.2176 | 2.2176 | 0.0 | 77.41 Neigh | 0.24615 | 0.24615 | 0.24615 | 0.0 | 8.59 Comm | 0.12233 | 0.12233 | 0.12233 | 0.0 | 4.27 Output | 0.00023484 | 0.00023484 | 0.00023484 | 0.0 | 0.01 Modify | 0.0010009 | 0.0010009 | 0.0010009 | 0.0 | 0.03 Other | | 0.2774 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48351 ave 48351 max 48351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48351 Ave neighs/atom = 416.819 Neighbor list builds = 116 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1735136 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1735136 -128.52997 -128.52997 136.15866 -22.852699 3.0899236 428.23877 -128.52997 0 1735200 -128.5365 -128.5365 2.7629036 5.782562 0.56054335 1.9456055 -128.5365 0 1735300 -128.53671 -128.53671 -5.0804213 -0.4325999 -1.0864433 -13.722221 -128.53671 0 1735400 -128.53671 -128.53671 0.55591674 0.71890853 0.67086312 0.27797857 -128.53671 0 1735500 -128.53671 -128.53671 -0.0901841 -0.1115496 -0.19806628 0.039063586 -128.53671 0 1735600 -128.53671 -128.53671 -0.04822604 0.040588547 -0.22268961 0.037422939 -128.53671 0 1735700 -128.53671 -128.53671 0.005567078 -0.012316102 0.038936062 -0.0099187264 -128.53671 0 1735752 -128.53671 -128.53671 -0.0068927037 0.0018906836 0.0048792496 -0.027448044 -128.53671 0 Loop time of 2.12885 on 1 procs for 616 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.52997421 -128.536710492 -128.536710492 Force two-norm initial, final = 1.22705 9.97362e-05 Force max component initial, final = 1.20108 7.69832e-05 Final line search alpha, max atom move = 1 7.69832e-05 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5188 | 1.5188 | 1.5188 | 0.0 | 71.34 Neigh | 0.30015 | 0.30015 | 0.30015 | 0.0 | 14.10 Comm | 0.11362 | 0.11362 | 0.11362 | 0.0 | 5.34 Output | 0.00014734 | 0.00014734 | 0.00014734 | 0.0 | 0.01 Modify | 0.00075603 | 0.00075603 | 0.00075603 | 0.0 | 0.04 Other | | 0.1954 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48319 ave 48319 max 48319 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48319 Ave neighs/atom = 416.543 Neighbor list builds = 120 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1735752 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1735752 -128.47769 -128.47769 111.50904 -25.357796 1.7953498 358.08958 -128.47769 0 1735800 -128.48225 -128.48225 -3.1835497 9.5232965 -6.2648672 -12.809078 -128.48225 0 1735900 -128.48245 -128.48245 5.8380885 8.1321776 7.3554753 2.0266125 -128.48245 0 1736000 -128.48246 -128.48246 -0.10513636 -0.11134805 0.09221547 -0.29627651 -128.48246 0 1736100 -128.48246 -128.48246 -0.060253339 -0.12317132 -0.094861702 0.037273005 -128.48246 0 1736200 -128.48246 -128.48246 -0.087348217 -0.094789442 -0.071520081 -0.095735126 -128.48246 0 1736300 -128.48246 -128.48246 0.00077261487 -0.0040551544 0.0032066763 0.0031663228 -128.48246 0 1736400 -128.48246 -128.48246 0.0010938284 0.0039850781 -7.9983091e-05 -0.00062360967 -128.48246 0 1736500 -128.48246 -128.48246 -0.00048032711 -0.001799421 -0.00016160752 0.00052004722 -128.48246 0 1736600 -128.48246 -128.48246 1.193297e-07 2.2465562e-07 3.5160578e-07 -2.1827229e-07 -128.48246 0 1736700 -128.48246 -128.48246 -2.2248406e-10 -2.529057e-09 3.5280828e-09 -1.666478e-09 -128.48246 0 1736713 -128.48246 -128.48246 -3.1983725e-09 4.2080543e-10 -2.949781e-09 -7.066142e-09 -128.48246 0 Loop time of 3.08175 on 1 procs for 961 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.47769276 -128.482459996 -128.482459996 Force two-norm initial, final = 1.0272 2.75217e-11 Force max component initial, final = 1.0048 1.98275e-11 Final line search alpha, max atom move = 1 1.98275e-11 Iterations, force evaluations = 961 1922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4126 | 2.4126 | 2.4126 | 0.0 | 78.29 Neigh | 0.26901 | 0.26901 | 0.26901 | 0.0 | 8.73 Comm | 0.14764 | 0.14764 | 0.14764 | 0.0 | 4.79 Output | 0.00033689 | 0.00033689 | 0.00033689 | 0.0 | 0.01 Modify | 0.0011382 | 0.0011382 | 0.0011382 | 0.0 | 0.04 Other | | 0.251 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48231 ave 48231 max 48231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48231 Ave neighs/atom = 415.784 Neighbor list builds = 122 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1736713 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1736713 -128.43557 -128.43557 91.129251 -21.21458 3.6597014 290.94263 -128.43557 0 1736800 -128.43868 -128.43868 -15.237078 -18.458933 -8.9461993 -18.306101 -128.43868 0 1736900 -128.43875 -128.43875 -3.2344643 -3.6964091 -1.517657 -4.4893269 -128.43875 0 1737000 -128.43875 -128.43875 -0.084128904 0.11932004 -0.28933377 -0.082372981 -128.43875 0 1737100 -128.43875 -128.43875 -0.10656028 -0.06562345 0.094521924 -0.34857932 -128.43875 0 1737200 -128.43875 -128.43875 -0.00017817647 -0.00021660085 0.00028480236 -0.00060273093 -128.43875 0 1737300 -128.43875 -128.43875 -0.00097840312 -0.00054328608 -0.0012838732 -0.0011080501 -128.43875 0 1737400 -128.43875 -128.43875 -1.3362297e-06 -1.3238264e-05 -1.466438e-06 1.0696013e-05 -128.43875 0 1737499 -128.43875 -128.43875 -2.5566927e-08 -3.3619815e-08 -1.436001e-08 -2.8720955e-08 -128.43875 0 Loop time of 2.58248 on 1 procs for 786 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.435573619 -128.438748464 -128.438748464 Force two-norm initial, final = 0.834708 1.42744e-10 Force max component initial, final = 0.816707 9.44084e-11 Final line search alpha, max atom move = 1 9.44084e-11 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0206 | 2.0206 | 2.0206 | 0.0 | 78.24 Neigh | 0.24367 | 0.24367 | 0.24367 | 0.0 | 9.44 Comm | 0.091224 | 0.091224 | 0.091224 | 0.0 | 3.53 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.01 Modify | 0.00089431 | 0.00089431 | 0.00089431 | 0.0 | 0.03 Other | | 0.2259 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48183 ave 48183 max 48183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48183 Ave neighs/atom = 415.371 Neighbor list builds = 116 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1737499 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1737499 -128.40312 -128.40312 67.729361 -21.293395 2.2173794 222.2641 -128.40312 0 1737500 -128.40322 -128.40322 -42.708971 -53.81666 -46.57215 -27.738102 -128.40322 0 1737600 -128.40501 -128.40501 1.5854982 -0.70710916 0.37438143 5.0892222 -128.40501 0 1737700 -128.40503 -128.40503 0.14265622 -0.33136078 0.25740729 0.50192216 -128.40503 0 1737800 -128.40503 -128.40503 0.20210482 0.15013611 0.21423763 0.24194074 -128.40503 0 1737900 -128.40503 -128.40503 -0.0018103724 -0.0039590625 -0.0089933685 0.0075213139 -128.40503 0 1737916 -128.40503 -128.40503 -0.017242714 -0.01628088 -0.021770438 -0.013676824 -128.40503 0 Loop time of 1.48679 on 1 procs for 417 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.403124336 -128.405025709 -128.405025709 Force two-norm initial, final = 0.639048 8.55291e-05 Force max component initial, final = 0.624125 6.1146e-05 Final line search alpha, max atom move = 1 6.1146e-05 Iterations, force evaluations = 417 834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.158 | 1.158 | 1.158 | 0.0 | 77.89 Neigh | 0.14757 | 0.14757 | 0.14757 | 0.0 | 9.93 Comm | 0.045612 | 0.045612 | 0.045612 | 0.0 | 3.07 Output | 0.00013232 | 0.00013232 | 0.00013232 | 0.0 | 0.01 Modify | 0.00049853 | 0.00049853 | 0.00049853 | 0.0 | 0.03 Other | | 0.135 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48183 ave 48183 max 48183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48183 Ave neighs/atom = 415.371 Neighbor list builds = 106 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1737916 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1737916 -128.37988 -128.37988 49.124781 -14.182107 1.5819902 159.97446 -128.37988 0 1738000 -128.38085 -128.38085 -0.67873432 -0.1555655 -0.10384543 -1.776792 -128.38085 0 1738100 -128.38088 -128.38088 -0.027633487 0.070123057 -0.018237859 -0.13478566 -128.38088 0 1738200 -128.38088 -128.38088 -0.16520086 -0.22978318 -0.11726145 -0.14855796 -128.38088 0 1738300 -128.38088 -128.38088 0.0049199496 0.011734962 0.017041827 -0.01401694 -128.38088 0 1738350 -128.38088 -128.38088 -6.0068451e-05 -2.2043697e-05 0.00078821225 -0.0009463739 -128.38088 0 Loop time of 1.48262 on 1 procs for 434 steps with 116 atoms 50.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.379881473 -128.380877191 -128.380877191 Force two-norm initial, final = 0.459581 7.72521e-06 Force max component initial, final = 0.449328 2.65814e-06 Final line search alpha, max atom move = 1 2.65814e-06 Iterations, force evaluations = 434 868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.138 | 1.138 | 1.138 | 0.0 | 76.75 Neigh | 0.18489 | 0.18489 | 0.18489 | 0.0 | 12.47 Comm | 0.041765 | 0.041765 | 0.041765 | 0.0 | 2.82 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.01 Modify | 0.00051951 | 0.00051951 | 0.00051951 | 0.0 | 0.04 Other | | 0.1174 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48191 ave 48191 max 48191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48191 Ave neighs/atom = 415.44 Neighbor list builds = 84 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1738350 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1738350 -128.36553 -128.36553 30.019244 -9.0131651 0.38645284 98.684445 -128.36553 0 1738400 -128.3659 -128.3659 0.53454116 0.509038 1.0066889 0.087896553 -128.3659 0 1738500 -128.36591 -128.36591 -0.028992811 -0.017092179 -0.031890079 -0.037996174 -128.36591 0 1738600 -128.36591 -128.36591 -0.16325999 -0.37905969 0.022895244 -0.13361553 -128.36591 0 1738700 -128.36591 -128.36591 -0.020457897 -0.013975637 -0.03384387 -0.013554183 -128.36591 0 1738800 -128.36591 -128.36591 0.0040881158 0.0036744057 0.0050633166 0.0035266251 -128.36591 0 1738900 -128.36591 -128.36591 0.0011042077 0.001794335 0.00043925497 0.0010790332 -128.36591 0 1738988 -128.36591 -128.36591 1.565037e-06 2.7069109e-06 1.1115472e-05 -9.1272715e-06 -128.36591 0 Loop time of 2.11457 on 1 procs for 638 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.365532183 -128.365914614 -128.365914614 Force two-norm initial, final = 0.28354 4.64518e-08 Force max component initial, final = 0.277233 3.12298e-08 Final line search alpha, max atom move = 1 3.12298e-08 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7004 | 1.7004 | 1.7004 | 0.0 | 80.41 Neigh | 0.083252 | 0.083252 | 0.083252 | 0.0 | 3.94 Comm | 0.068274 | 0.068274 | 0.068274 | 0.0 | 3.23 Output | 0.00014758 | 0.00014758 | 0.00014758 | 0.0 | 0.01 Modify | 0.00080276 | 0.00080276 | 0.00080276 | 0.0 | 0.04 Other | | 0.2617 | | | 12.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48223 ave 48223 max 48223 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48223 Ave neighs/atom = 415.716 Neighbor list builds = 48 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1738988 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1738988 -128.35988 -128.35988 11.664695 -2.8689046 -0.16143712 38.024426 -128.35988 0 1739000 -128.35992 -128.35992 0.63640893 0.46232732 0.99113518 0.45576429 -128.35992 0 1739100 -128.35994 -128.35994 -0.15460896 -0.454595 0.38483184 -0.39406374 -128.35994 0 1739200 -128.35994 -128.35994 -0.037322298 -0.022477308 -0.049433673 -0.040055914 -128.35994 0 1739300 -128.35994 -128.35994 -0.027620763 -0.04575398 -0.023686981 -0.013421329 -128.35994 0 1739400 -128.35994 -128.35994 0.0031200765 0.055914704 -0.030923558 -0.015630916 -128.35994 0 1739500 -128.35994 -128.35994 0.00015149149 0.0016781588 -0.00040555241 -0.00081813193 -128.35994 0 1739600 -128.35994 -128.35994 5.3509287e-06 1.054569e-05 1.1326952e-05 -5.8198555e-06 -128.35994 0 1739700 -128.35994 -128.35994 -4.2482691e-07 -1.6238976e-06 1.6588061e-07 1.8353625e-07 -128.35994 0 1739800 -128.35994 -128.35994 -6.0849346e-10 -3.3351041e-09 7.1917909e-10 7.9044464e-10 -128.35994 0 1739822 -128.35994 -128.35994 1.6455402e-09 1.7303795e-09 1.6434082e-09 1.5628328e-09 -128.35994 0 Loop time of 2.44259 on 1 procs for 834 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.359876235 -128.359936482 -128.359936482 Force two-norm initial, final = 0.109233 1.09387e-11 Force max component initial, final = 0.106834 4.86194e-12 Final line search alpha, max atom move = 1 4.86194e-12 Iterations, force evaluations = 834 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0083 | 2.0083 | 2.0083 | 0.0 | 82.22 Neigh | 0.056461 | 0.056461 | 0.056461 | 0.0 | 2.31 Comm | 0.060776 | 0.060776 | 0.060776 | 0.0 | 2.49 Output | 0.00023794 | 0.00023794 | 0.00023794 | 0.0 | 0.01 Modify | 0.00096202 | 0.00096202 | 0.00096202 | 0.0 | 0.04 Other | | 0.3159 | | | 12.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48215 ave 48215 max 48215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48215 Ave neighs/atom = 415.647 Neighbor list builds = 26 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1739822 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1739822 -128.36285 -128.36285 -4.2419431 3.750495 -0.043031092 -16.433293 -128.36285 0 1739900 -128.36286 -128.36286 0.53235792 -0.41010176 1.0160266 0.99114895 -128.36286 0 1740000 -128.36286 -128.36286 -0.015369978 -0.16951644 0.053486415 0.069920089 -128.36286 0 1740100 -128.36286 -128.36286 0.024489158 0.081264572 -0.093576123 0.085779025 -128.36286 0 1740200 -128.36286 -128.36286 0.0004347102 0.00040468754 0.00078114594 0.00011829711 -128.36286 0 1740300 -128.36286 -128.36286 9.7205272e-07 -9.9832836e-06 -4.6039622e-06 1.7503404e-05 -128.36286 0 1740400 -128.36286 -128.36286 1.8248073e-08 2.3353634e-07 -1.668147e-07 -1.1977421e-08 -128.36286 0 1740500 -128.36286 -128.36286 9.1224457e-10 -1.4950135e-11 1.5968132e-09 1.1548707e-09 -128.36286 0 1740516 -128.36286 -128.36286 4.5365259e-09 1.0094117e-08 5.6118419e-10 2.9542764e-09 -128.36286 0 Loop time of 2.09556 on 1 procs for 694 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.362845433 -128.362858199 -128.362858199 Force two-norm initial, final = 0.0483886 2.99144e-11 Force max component initial, final = 0.0461734 2.83613e-11 Final line search alpha, max atom move = 1 2.83613e-11 Iterations, force evaluations = 694 1388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7944 | 1.7944 | 1.7944 | 0.0 | 85.63 Neigh | 0.0099044 | 0.0099044 | 0.0099044 | 0.0 | 0.47 Comm | 0.053921 | 0.053921 | 0.053921 | 0.0 | 2.57 Output | 0.00020123 | 0.00020123 | 0.00020123 | 0.0 | 0.01 Modify | 0.00080824 | 0.00080824 | 0.00080824 | 0.0 | 0.04 Other | | 0.2363 | | | 11.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48207 ave 48207 max 48207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48207 Ave neighs/atom = 415.578 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1740516 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1740516 -128.37444 -128.37444 -23.049808 5.7100903 -0.034798305 -74.824716 -128.37444 0 1740600 -128.37467 -128.37467 0.21655026 -0.96954624 1.299202 0.31999497 -128.37467 0 1740700 -128.37467 -128.37467 0.18573585 0.34321649 -0.014264858 0.22825593 -128.37467 0 1740800 -128.37467 -128.37467 0.018863454 0.0079953905 0.040637954 0.0079570176 -128.37467 0 1740900 -128.37467 -128.37467 -0.0017851405 -0.066261722 0.012958997 0.047947304 -128.37467 0 1741000 -128.37467 -128.37467 -2.5418273e-05 -0.00012495008 2.8408534e-06 4.5854403e-05 -128.37467 0 1741100 -128.37467 -128.37467 -4.3594565e-06 2.0497106e-05 -4.6108777e-06 -2.8964598e-05 -128.37467 0 1741143 -128.37467 -128.37467 1.0889756e-06 1.5666343e-05 1.3239859e-05 -2.5639276e-05 -128.37467 0 Loop time of 1.96807 on 1 procs for 627 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.374437952 -128.374669609 -128.374669609 Force two-norm initial, final = 0.214727 1.61903e-07 Force max component initial, final = 0.210235 7.20384e-08 Final line search alpha, max atom move = 1 7.20384e-08 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5677 | 1.5677 | 1.5677 | 0.0 | 79.66 Neigh | 0.10343 | 0.10343 | 0.10343 | 0.0 | 5.26 Comm | 0.11894 | 0.11894 | 0.11894 | 0.0 | 6.04 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.01 Modify | 0.00071907 | 0.00071907 | 0.00071907 | 0.0 | 0.04 Other | | 0.1771 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48199 ave 48199 max 48199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48199 Ave neighs/atom = 415.509 Neighbor list builds = 64 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1741143 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1741143 -128.39481 -128.39481 -40.122414 11.199091 -1.6690247 -129.89731 -128.39481 0 1741200 -128.39548 -128.39548 -2.8246151 -4.8215533 -4.7703889 1.1180969 -128.39548 0 1741300 -128.39552 -128.39552 1.0163701 -3.0481189 0.70907064 5.3881585 -128.39552 0 1741400 -128.39552 -128.39552 -0.14377627 -0.21210919 -0.086421488 -0.13279813 -128.39552 0 1741500 -128.39552 -128.39552 -1.4530808 -0.57402713 -1.8798443 -1.9053711 -128.39552 0 1741600 -128.39552 -128.39552 0.0095029738 0.0068640675 0.040465597 -0.018820743 -128.39552 0 1741700 -128.39552 -128.39552 0.002570249 0.002054169 0.0091223937 -0.0034658157 -128.39552 0 1741800 -128.39552 -128.39552 0.000877836 0.00048626297 0.0018790213 0.00026822376 -128.39552 0 1741900 -128.39552 -128.39552 1.8167671e-06 3.8303942e-05 -1.8273708e-05 -1.4579932e-05 -128.39552 0 1741962 -128.39552 -128.39552 9.245712e-09 -7.184807e-08 1.0533136e-07 -5.7461577e-09 -128.39552 0 Loop time of 2.74305 on 1 procs for 819 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.394811963 -128.395524515 -128.395524515 Force two-norm initial, final = 0.373091 3.92027e-10 Force max component initial, final = 0.364938 2.95878e-10 Final line search alpha, max atom move = 1 2.95878e-10 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2172 | 2.2172 | 2.2172 | 0.0 | 80.83 Neigh | 0.27663 | 0.27663 | 0.27663 | 0.0 | 10.08 Comm | 0.066461 | 0.066461 | 0.066461 | 0.0 | 2.42 Output | 0.0002141 | 0.0002141 | 0.0002141 | 0.0 | 0.01 Modify | 0.00099659 | 0.00099659 | 0.00099659 | 0.0 | 0.04 Other | | 0.1815 | | | 6.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48199 ave 48199 max 48199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48199 Ave neighs/atom = 415.509 Neighbor list builds = 148 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1741962 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1741962 -128.4243 -128.4243 -57.134624 15.255277 -2.5567857 -184.10236 -128.4243 0 1742000 -128.42563 -128.42563 -7.2512853 0.37682182 -18.291769 -3.8389088 -128.42563 0 1742100 -128.42576 -128.42576 0.31359935 1.1228675 0.53861826 -0.72068767 -128.42576 0 1742200 -128.42576 -128.42576 -0.078138215 0.039867229 -0.44395807 0.1696762 -128.42576 0 1742300 -128.42576 -128.42576 -0.08189082 -0.1210972 -0.11954896 -0.0050263096 -128.42576 0 1742400 -128.42576 -128.42576 0.0031757196 -0.0082914938 0.012414755 0.0054038977 -128.42576 0 1742500 -128.42576 -128.42576 -0.0084886783 -0.014815923 -0.0003924131 -0.010257699 -128.42576 0 1742600 -128.42576 -128.42576 -6.1143975e-05 0.0022668242 -0.0015467852 -0.00090347098 -128.42576 0 1742700 -128.42576 -128.42576 -0.00027060214 -0.00026893263 -0.00027664728 -0.00026622651 -128.42576 0 1742800 -128.42576 -128.42576 -2.7065496e-08 3.1050473e-07 -1.5904945e-07 -2.3265177e-07 -128.42576 0 1742844 -128.42576 -128.42576 3.4638858e-08 4.9947452e-08 1.4174183e-08 3.979494e-08 -128.42576 0 Loop time of 2.87355 on 1 procs for 882 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.424298863 -128.425759748 -128.425759748 Force two-norm initial, final = 0.528634 1.85207e-10 Force max component initial, final = 0.517138 1.40265e-10 Final line search alpha, max atom move = 1 1.40265e-10 Iterations, force evaluations = 882 1764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2297 | 2.2297 | 2.2297 | 0.0 | 77.59 Neigh | 0.17669 | 0.17669 | 0.17669 | 0.0 | 6.15 Comm | 0.12574 | 0.12574 | 0.12574 | 0.0 | 4.38 Output | 0.00023508 | 0.00023508 | 0.00023508 | 0.0 | 0.01 Modify | 0.0010979 | 0.0010979 | 0.0010979 | 0.0 | 0.04 Other | | 0.3401 | | | 11.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48183 ave 48183 max 48183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48183 Ave neighs/atom = 415.371 Neighbor list builds = 90 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1742844 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1742844 -128.46337 -128.46337 -73.096169 18.820454 -2.1899192 -235.91904 -128.46337 0 1742900 -128.46572 -128.46572 -6.8661268 4.3000679 -29.809344 4.9108954 -128.46572 0 1743000 -128.46583 -128.46583 1.3548678 2.72215 -0.29383903 1.6362925 -128.46583 0 1743100 -128.46584 -128.46584 -0.017307798 0.39927826 -0.8248426 0.37364094 -128.46584 0 1743200 -128.46584 -128.46584 -0.00094854256 0.029743686 0.03001819 -0.062607503 -128.46584 0 1743300 -128.46584 -128.46584 -5.6399015e-06 -4.2259131e-06 -3.5813849e-06 -9.1124066e-06 -128.46584 0 1743312 -128.46584 -128.46584 -1.0959379e-05 0.00027647989 -0.00037982839 7.0470358e-05 -128.46584 0 Loop time of 1.7525 on 1 procs for 468 steps with 116 atoms 50.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.463365554 -128.465836853 -128.465836853 Force two-norm initial, final = 0.677355 1.35307e-06 Force max component initial, final = 0.662534 1.06639e-06 Final line search alpha, max atom move = 1 1.06639e-06 Iterations, force evaluations = 468 936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1213 | 1.1213 | 1.1213 | 0.0 | 63.98 Neigh | 0.39432 | 0.39432 | 0.39432 | 0.0 | 22.50 Comm | 0.049105 | 0.049105 | 0.049105 | 0.0 | 2.80 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.01 Modify | 0.00055432 | 0.00055432 | 0.00055432 | 0.0 | 0.03 Other | | 0.187 | | | 10.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48183 ave 48183 max 48183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48183 Ave neighs/atom = 415.371 Neighbor list builds = 154 Dangerous builds = 105 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1743312 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1743312 -128.51246 -128.51246 -91.695081 18.582859 -3.541623 -290.12648 -128.51246 0 1743400 -128.51618 -128.51618 0.89846288 0.93214805 0.95314868 0.81009191 -128.51618 0 1743500 -128.51624 -128.51624 -0.032504569 -0.26155995 0.93972253 -0.77567629 -128.51624 0 1743600 -128.51624 -128.51624 0.26142667 0.59844299 -0.1197077 0.30554472 -128.51624 0 1743700 -128.51625 -128.51625 0.12227534 -0.0033970106 -0.036623362 0.40684639 -128.51625 0 1743800 -128.51625 -128.51625 -0.015083376 0.053977965 0.082474838 -0.18170293 -128.51625 0 1743900 -128.51625 -128.51625 0.16526063 0.29975807 0.11793837 0.078085449 -128.51625 0 1744000 -128.51625 -128.51625 0.0060231973 0.010387737 0.0013826277 0.0062992271 -128.51625 0 1744040 -128.51625 -128.51625 -0.0010232744 -0.00063514255 -0.0015206416 -0.00091403895 -128.51625 0 Loop time of 2.42665 on 1 procs for 728 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.512459019 -128.516245868 -128.516245868 Force two-norm initial, final = 0.831901 7.08487e-06 Force max component initial, final = 0.81452 4.26772e-06 Final line search alpha, max atom move = 1 4.26772e-06 Iterations, force evaluations = 728 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.943 | 1.943 | 1.943 | 0.0 | 80.07 Neigh | 0.17058 | 0.17058 | 0.17058 | 0.0 | 7.03 Comm | 0.10056 | 0.10056 | 0.10056 | 0.0 | 4.14 Output | 0.0001874 | 0.0001874 | 0.0001874 | 0.0 | 0.01 Modify | 0.00090599 | 0.00090599 | 0.00090599 | 0.0 | 0.04 Other | | 0.2114 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48303 ave 48303 max 48303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48303 Ave neighs/atom = 416.405 Neighbor list builds = 114 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1744040 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1744040 -128.57211 -128.57211 -109.17893 18.607555 -4.5073164 -341.63703 -128.57211 0 1744100 -128.57721 -128.57721 12.123006 -7.357008 30.848911 12.877114 -128.57721 0 1744200 -128.57746 -128.57746 -0.78197074 3.2398949 -4.2495761 -1.3362311 -128.57746 0 1744300 -128.57747 -128.57747 -0.61021137 -0.34329997 -0.76248709 -0.72484704 -128.57747 0 1744400 -128.57747 -128.57747 -0.20333259 -0.19974584 -0.19243313 -0.2178188 -128.57747 0 1744500 -128.57747 -128.57747 0.0031792413 -0.015159607 0.042921301 -0.01822397 -128.57747 0 1744600 -128.57747 -128.57747 0.002327205 -0.012988777 0.016994785 0.0029756069 -128.57747 0 1744700 -128.57747 -128.57747 -0.00071667114 -0.00086207784 -0.0014670769 0.00017914131 -128.57747 0 1744800 -128.57747 -128.57747 -0.00030948515 -0.00026509653 -0.00033020408 -0.00033315485 -128.57747 0 1744900 -128.57747 -128.57747 -1.8097535e-07 -2.6623536e-08 -2.9569648e-07 -2.2060605e-07 -128.57747 0 1745000 -128.57747 -128.57747 2.0766508e-09 -8.1935941e-09 2.47783e-09 1.1945716e-08 -128.57747 0 1745031 -128.57747 -128.57747 -5.0812197e-10 -7.6440686e-10 1.2934981e-10 -8.8930886e-10 -128.57747 0 Loop time of 3.42324 on 1 procs for 991 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.572107601 -128.577471902 -128.577471902 Force two-norm initial, final = 0.979012 4.56431e-12 Force max component initial, final = 0.958775 2.49577e-12 Final line search alpha, max atom move = 1 2.49577e-12 Iterations, force evaluations = 991 1982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5916 | 2.5916 | 2.5916 | 0.0 | 75.71 Neigh | 0.33392 | 0.33392 | 0.33392 | 0.0 | 9.75 Comm | 0.067302 | 0.067302 | 0.067302 | 0.0 | 1.97 Output | 0.000278 | 0.000278 | 0.000278 | 0.0 | 0.01 Modify | 0.017392 | 0.017392 | 0.017392 | 0.0 | 0.51 Other | | 0.4127 | | | 12.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48319 ave 48319 max 48319 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48319 Ave neighs/atom = 416.543 Neighbor list builds = 174 Dangerous builds = 114 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1745031 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1745031 -128.64271 -128.64271 -125.25571 16.129968 -2.3011578 -389.59593 -128.64271 0 1745100 -128.64964 -128.64964 4.0318682 -3.8100514 2.144471 13.761185 -128.64964 0 1745200 -128.64984 -128.64984 0.51437865 6.3639709 0.27541609 -5.096251 -128.64984 0 1745300 -128.64986 -128.64986 0.19728886 0.31340297 0.1074878 0.17097582 -128.64986 0 1745400 -128.64986 -128.64986 -0.011174922 0.19770623 -0.072625838 -0.15860516 -128.64986 0 1745500 -128.64986 -128.64986 -0.033167477 0.041764509 -0.010883431 -0.13038351 -128.64986 0 1745600 -128.64986 -128.64986 -0.019899026 -0.09233239 -0.007278821 0.039914134 -128.64986 0 1745700 -128.64986 -128.64986 -0.016471466 0.033383442 0.012874334 -0.095672175 -128.64986 0 1745800 -128.64986 -128.64986 -0.00096388695 0.0047425362 -0.0058645948 -0.0017696022 -128.64986 0 1745900 -128.64986 -128.64986 -0.00021048932 -0.00046252793 -0.00040556425 0.00023662423 -128.64986 0 1746000 -128.64986 -128.64986 -0.00015332608 -0.00034623194 -0.00040895141 0.00029520511 -128.64986 0 1746078 -128.64986 -128.64986 -0.00091334082 -0.00051056776 8.2384218e-05 -0.0023118389 -128.64986 0 Loop time of 3.48167 on 1 procs for 1047 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.64270544 -128.649857094 -128.649857094 Force two-norm initial, final = 1.11573 6.6899e-06 Force max component initial, final = 1.09288 6.48518e-06 Final line search alpha, max atom move = 1 6.48518e-06 Iterations, force evaluations = 1047 2094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5665 | 2.5665 | 2.5665 | 0.0 | 73.71 Neigh | 0.35568 | 0.35568 | 0.35568 | 0.0 | 10.22 Comm | 0.19612 | 0.19612 | 0.19612 | 0.0 | 5.63 Output | 0.00026369 | 0.00026369 | 0.00026369 | 0.0 | 0.01 Modify | 0.0012419 | 0.0012419 | 0.0012419 | 0.0 | 0.04 Other | | 0.3619 | | | 10.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48319 ave 48319 max 48319 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48319 Ave neighs/atom = 416.543 Neighbor list builds = 164 Dangerous builds = 111 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1746078 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1746078 -128.72433 -128.72433 -142.27492 10.153116 -0.058101959 -436.91978 -128.72433 0 1746100 -128.73227 -128.73227 4.9082804 -13.081431 32.237447 -4.431175 -128.73227 0 1746200 -128.73338 -128.73338 1.0352949 1.0076403 2.1387299 -0.040485506 -128.73338 0 1746300 -128.73342 -128.73342 -0.26799142 -0.17832819 0.082441522 -0.70808759 -128.73342 0 1746400 -128.73342 -128.73342 0.22407069 0.46823529 1.2963582 -1.0923815 -128.73342 0 1746500 -128.73342 -128.73342 0.011437333 0.0043727698 -0.051783872 0.081723102 -128.73342 0 1746600 -128.73342 -128.73342 0.02875982 0.048166445 0.021455466 0.016657551 -128.73342 0 1746700 -128.73342 -128.73342 -0.010250279 0.00038269552 0.011175334 -0.042308868 -128.73342 0 1746800 -128.73342 -128.73342 -0.016166131 -0.044498577 -0.05887583 0.054876014 -128.73342 0 1746900 -128.73342 -128.73342 -0.0094170431 -0.010849461 -0.01206063 -0.0053410385 -128.73342 0 1747000 -128.73342 -128.73342 -0.00019787071 -0.00031072197 -0.00036892106 8.6030906e-05 -128.73342 0 1747100 -128.73342 -128.73342 -3.5303347e-05 -3.9117958e-05 -4.4209069e-05 -2.2583015e-05 -128.73342 0 1747200 -128.73342 -128.73342 -2.5677512e-09 -4.2582546e-07 -3.5215462e-07 7.7027683e-07 -128.73342 0 1747300 -128.73342 -128.73342 5.6056268e-10 -5.3469323e-10 2.7037758e-09 -4.8739454e-10 -128.73342 0 1747400 -128.73342 -128.73342 9.7177352e-10 3.296114e-09 -8.9339458e-10 5.1260119e-10 -128.73342 0 1747454 -128.73342 -128.73342 -4.3818071e-09 -3.8727732e-10 -8.3707503e-09 -4.3873936e-09 -128.73342 0 Loop time of 4.41685 on 1 procs for 1376 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.72432679 -128.733423535 -128.733423535 Force two-norm initial, final = 1.25012 2.67133e-11 Force max component initial, final = 1.22502 2.34579e-11 Final line search alpha, max atom move = 1 2.34579e-11 Iterations, force evaluations = 1376 2751 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4688 | 3.4688 | 3.4688 | 0.0 | 78.54 Neigh | 0.33139 | 0.33139 | 0.33139 | 0.0 | 7.50 Comm | 0.20557 | 0.20557 | 0.20557 | 0.0 | 4.65 Output | 0.00036693 | 0.00036693 | 0.00036693 | 0.0 | 0.01 Modify | 0.017316 | 0.017316 | 0.017316 | 0.0 | 0.39 Other | | 0.3934 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48351 ave 48351 max 48351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48351 Ave neighs/atom = 416.819 Neighbor list builds = 148 Dangerous builds = 102 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1747454 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1747454 -128.81622 -128.81622 -154.8498 1.1896535 2.3676004 -468.10667 -128.81622 0 1747500 -128.8263 -128.8263 -50.952652 -44.697174 -21.316789 -86.843995 -128.8263 0 1747600 -128.82703 -128.82703 -9.1550386 -11.581799 -4.9959129 -10.887404 -128.82703 0 1747700 -128.82706 -128.82706 0.20333998 -0.0084850751 0.41565731 0.2028477 -128.82706 0 1747800 -128.82706 -128.82706 0.020105311 0.084620385 0.19911187 -0.22341632 -128.82706 0 1747900 -128.82706 -128.82706 -0.028442382 -0.03135336 -0.052364154 -0.0016096312 -128.82706 0 1748000 -128.82706 -128.82706 -0.00048683169 -0.0042053455 0.0020395249 0.00070532554 -128.82706 0 1748100 -128.82706 -128.82706 -0.0021363997 -0.0031758012 -0.0020271389 -0.001206259 -128.82706 0 1748200 -128.82706 -128.82706 1.0858945e-06 -5.6341112e-07 3.8470926e-06 -2.5998128e-08 -128.82706 0 1748300 -128.82706 -128.82706 6.7651411e-09 -2.1743135e-09 2.5810154e-10 2.2211635e-08 -128.82706 0 1748400 -128.82706 -128.82706 -1.120969e-10 5.0625105e-10 1.4367569e-10 -9.8621743e-10 -128.82706 0 1748406 -128.82706 -128.82706 -2.3272672e-09 1.0534213e-08 9.1463901e-09 -2.6662405e-08 -128.82706 0 Loop time of 3.17757 on 1 procs for 952 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.816221682 -128.827057508 -128.827057508 Force two-norm initial, final = 1.33949 8.44768e-11 Force max component initial, final = 1.31173 7.47165e-11 Final line search alpha, max atom move = 1 7.47165e-11 Iterations, force evaluations = 952 1904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3312 | 2.3312 | 2.3312 | 0.0 | 73.37 Neigh | 0.42788 | 0.42788 | 0.42788 | 0.0 | 13.47 Comm | 0.096088 | 0.096088 | 0.096088 | 0.0 | 3.02 Output | 0.00026917 | 0.00026917 | 0.00026917 | 0.0 | 0.01 Modify | 0.0010424 | 0.0010424 | 0.0010424 | 0.0 | 0.03 Other | | 0.3211 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48379 ave 48379 max 48379 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48379 Ave neighs/atom = 417.06 Neighbor list builds = 200 Dangerous builds = 137 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1748406 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1748406 -128.91598 -128.91598 -164.81566 -12.536117 8.4205152 -490.33138 -128.91598 0 1748500 -128.92781 -128.92781 -6.9462205 -10.212171 -39.933707 29.307217 -128.92781 0 1748600 -128.92803 -128.92803 -1.918552 0.051610776 -2.9870464 -2.8202204 -128.92803 0 1748700 -128.92804 -128.92804 0.16353052 -0.090424341 0.84947687 -0.26846097 -128.92804 0 1748800 -128.92805 -128.92805 -0.88953379 -0.93497461 -0.56497074 -1.168656 -128.92805 0 1748900 -128.92805 -128.92805 -0.04291897 -0.050238212 -0.086407182 0.0078884834 -128.92805 0 1749000 -128.92805 -128.92805 -0.067374107 -0.063105451 -0.035192597 -0.10382427 -128.92805 0 1749100 -128.92805 -128.92805 -0.0015366782 -0.0018267063 -0.0019924726 -0.00079085562 -128.92805 0 1749200 -128.92805 -128.92805 -1.7203879e-06 -8.552291e-05 7.2070059e-06 7.315474e-05 -128.92805 0 1749300 -128.92805 -128.92805 2.7199185e-08 7.4818498e-08 -1.8703143e-08 2.5482201e-08 -128.92805 0 1749361 -128.92805 -128.92805 3.5601163e-10 4.5571625e-09 2.836183e-08 -3.1850958e-08 -128.92805 0 Loop time of 3.21818 on 1 procs for 955 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.915982189 -128.928045315 -128.928045315 Force two-norm initial, final = 1.40349 1.20237e-10 Force max component initial, final = 1.37319 8.92055e-11 Final line search alpha, max atom move = 1 8.92055e-11 Iterations, force evaluations = 955 1910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2952 | 2.2952 | 2.2952 | 0.0 | 71.32 Neigh | 0.35071 | 0.35071 | 0.35071 | 0.0 | 10.90 Comm | 0.1587 | 0.1587 | 0.1587 | 0.0 | 4.93 Output | 0.016367 | 0.016367 | 0.016367 | 0.0 | 0.51 Modify | 0.0011189 | 0.0011189 | 0.0011189 | 0.0 | 0.03 Other | | 0.3961 | | | 12.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48419 ave 48419 max 48419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48419 Ave neighs/atom = 417.405 Neighbor list builds = 181 Dangerous builds = 119 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1749361 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1749361 -129.01881 -129.01881 -164.93274 -31.935255 18.300466 -481.16343 -129.01881 0 1749400 -129.02954 -129.02954 6.926163 -1.3486321 15.572914 6.554207 -129.02954 0 1749500 -129.03072 -129.03072 8.436818 20.195384 -7.6147157 12.729786 -129.03072 0 1749600 -129.03079 -129.03079 -1.0589418 1.6634303 -1.7639038 -3.0763519 -129.03079 0 1749700 -129.03079 -129.03079 -0.20035942 -0.12701477 -0.24370163 -0.23036185 -129.03079 0 1749800 -129.03079 -129.03079 -0.18166382 0.10828077 -0.51576202 -0.13751022 -129.03079 0 1749900 -129.03079 -129.03079 -0.022217949 0.0022398357 -0.040757657 -0.028136026 -129.03079 0 1750000 -129.03079 -129.03079 -0.01165117 0.018137204 -0.0092562114 -0.043834504 -129.03079 0 1750100 -129.03079 -129.03079 -0.047039739 -0.15778687 0.1986713 -0.18200365 -129.03079 0 1750200 -129.03079 -129.03079 -0.024265942 -0.015664066 -0.035087968 -0.022045792 -129.03079 0 1750300 -129.03079 -129.03079 -0.0049446155 0.013097029 -0.023839168 -0.0040917076 -129.03079 0 1750400 -129.03079 -129.03079 0.00086336571 0.0010297208 0.0015123244 4.8051903e-05 -129.03079 0 1750500 -129.03079 -129.03079 1.1863485e-05 -0.00012548916 -3.8224538e-06 0.00016490207 -129.03079 0 1750600 -129.03079 -129.03079 -1.5340467e-08 7.5600043e-07 -4.9856389e-07 -3.0345794e-07 -129.03079 0 1750700 -129.03079 -129.03079 4.3569897e-09 8.6422766e-09 -7.984517e-09 1.2413209e-08 -129.03079 0 Loop time of 4.35477 on 1 procs for 1339 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.018811802 -129.03079499 -129.03079499 Force two-norm initial, final = 1.38108 4.84789e-11 Force max component initial, final = 1.34669 3.47455e-11 Final line search alpha, max atom move = 1 3.47455e-11 Iterations, force evaluations = 1339 2678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3062 | 3.3062 | 3.3062 | 0.0 | 75.92 Neigh | 0.36876 | 0.36876 | 0.36876 | 0.0 | 8.47 Comm | 0.2041 | 0.2041 | 0.2041 | 0.0 | 4.69 Output | 0.00035405 | 0.00035405 | 0.00035405 | 0.0 | 0.01 Modify | 0.0016465 | 0.0016465 | 0.0016465 | 0.0 | 0.04 Other | | 0.4737 | | | 10.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48432 ave 48432 max 48432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48432 Ave neighs/atom = 417.517 Neighbor list builds = 170 Dangerous builds = 109 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1750700 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1750700 -129.11615 -129.11615 -155.56887 -54.597093 30.753202 -442.86271 -129.11615 0 1750800 -129.12599 -129.12599 -13.20199 -28.211454 -7.0052021 -4.3893139 -129.12599 0 1750900 -129.12627 -129.12627 -0.62329468 -1.2353173 0.6005045 -1.2350713 -129.12627 0 1751000 -129.12627 -129.12627 -0.40343263 -1.1861723 0.26819462 -0.29232016 -129.12627 0 1751100 -129.12627 -129.12627 -0.38878117 -0.56251878 -0.10977815 -0.49404658 -129.12627 0 1751200 -129.12627 -129.12627 0.047542909 -0.020193108 0.12805728 0.034764555 -129.12627 0 1751300 -129.12627 -129.12627 -0.034551011 -0.011812232 -0.072215499 -0.019625301 -129.12627 0 1751400 -129.12627 -129.12627 0.007272904 -0.022379579 0.060318629 -0.016120338 -129.12627 0 1751500 -129.12627 -129.12627 0.0081859133 0.012630301 0.010032026 0.0018954123 -129.12627 0 1751544 -129.12627 -129.12627 0.0011918006 0.0005258056 0.0027564489 0.00029314735 -129.12627 0 Loop time of 2.97812 on 1 procs for 844 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.116154956 -129.126273908 -129.126273908 Force two-norm initial, final = 1.2794 1.3366e-05 Force max component initial, final = 1.23877 7.70605e-06 Final line search alpha, max atom move = 1 7.70605e-06 Iterations, force evaluations = 844 1688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2014 | 2.2014 | 2.2014 | 0.0 | 73.92 Neigh | 0.42448 | 0.42448 | 0.42448 | 0.0 | 14.25 Comm | 0.075299 | 0.075299 | 0.075299 | 0.0 | 2.53 Output | 0.00019431 | 0.00019431 | 0.00019431 | 0.0 | 0.01 Modify | 0.0010271 | 0.0010271 | 0.0010271 | 0.0 | 0.03 Other | | 0.2757 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48484 ave 48484 max 48484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48484 Ave neighs/atom = 417.966 Neighbor list builds = 198 Dangerous builds = 133 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1751544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1751544 -129.19615 -129.19615 -125.12509 -77.852455 51.685367 -349.20818 -129.19615 0 1751600 -129.20215 -129.20215 -3.0782268 -0.548347 -4.0625206 -4.6238127 -129.20215 0 1751700 -129.20245 -129.20245 -3.5352715 -3.436166 -1.241439 -5.9282096 -129.20245 0 1751800 -129.20247 -129.20247 -0.36780569 1.3970931 -0.6739032 -1.826607 -129.20247 0 1751900 -129.20247 -129.20247 -0.026435712 -0.17270177 0.046381372 0.047013257 -129.20247 0 1752000 -129.20247 -129.20247 -0.0052088443 -0.00057197987 -0.028436944 0.013382391 -129.20247 0 1752100 -129.20247 -129.20247 0.01239592 0.060312701 0.060830432 -0.083955373 -129.20247 0 1752200 -129.20247 -129.20247 0.0026063548 0.0064097137 0.0064911533 -0.0050818027 -129.20247 0 1752300 -129.20247 -129.20247 0.0011363519 0.0013835664 0.0022882585 -0.00026276936 -129.20247 0 1752400 -129.20247 -129.20247 5.5737368e-06 -2.6753978e-05 -1.8757138e-05 6.2232326e-05 -129.20247 0 1752441 -129.20247 -129.20247 -5.9657488e-07 -8.3439572e-07 -3.2315555e-07 -6.3217337e-07 -129.20247 0 Loop time of 2.99625 on 1 procs for 897 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.196145607 -129.202474059 -129.202474059 Force two-norm initial, final = 1.03341 3.43173e-09 Force max component initial, final = 0.976292 2.33183e-09 Final line search alpha, max atom move = 1 2.33183e-09 Iterations, force evaluations = 897 1794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2216 | 2.2216 | 2.2216 | 0.0 | 74.15 Neigh | 0.28868 | 0.28868 | 0.28868 | 0.0 | 9.63 Comm | 0.12074 | 0.12074 | 0.12074 | 0.0 | 4.03 Output | 0.00023937 | 0.00023937 | 0.00023937 | 0.0 | 0.01 Modify | 0.0010786 | 0.0010786 | 0.0010786 | 0.0 | 0.04 Other | | 0.3639 | | | 12.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48484 ave 48484 max 48484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48484 Ave neighs/atom = 417.966 Neighbor list builds = 163 Dangerous builds = 113 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1752441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1752441 -129.24597 -129.24597 -80.894052 -101.11608 75.625509 -217.19158 -129.24597 0 1752500 -129.2482 -129.2482 -6.3136517 -3.1110586 -11.26084 -4.5690566 -129.2482 0 1752600 -129.24831 -129.24831 0.39379608 2.1462452 -1.1055901 0.14073311 -129.24831 0 1752700 -129.24831 -129.24831 -0.65405415 1.1534178 -1.1046505 -2.0109298 -129.24831 0 1752800 -129.24831 -129.24831 0.12860113 0.096671358 0.23175779 0.057374237 -129.24831 0 1752900 -129.24831 -129.24831 -0.055215364 0.00045785754 -0.027874972 -0.13822898 -129.24831 0 1753000 -129.24831 -129.24831 -0.096771988 -0.2031855 -0.11467063 0.027540163 -129.24831 0 1753100 -129.24831 -129.24831 0.052698288 0.081749709 0.069876399 0.0064687571 -129.24831 0 1753200 -129.24831 -129.24831 0.0031591322 0.0054601024 0.004218251 -0.00020095668 -129.24831 0 1753300 -129.24831 -129.24831 -0.0013592178 -0.0016171819 -0.0020832282 -0.00037724336 -129.24831 0 1753400 -129.24831 -129.24831 -0.00039724199 0.00016929284 -0.00035770358 -0.0010033152 -129.24831 0 1753500 -129.24831 -129.24831 1.232411e-06 1.3904431e-05 -1.0165048e-06 -9.1906934e-06 -129.24831 0 1753600 -129.24831 -129.24831 1.2855619e-06 2.218376e-06 -4.576684e-06 6.2149938e-06 -129.24831 0 1753700 -129.24831 -129.24831 3.4655947e-09 6.3384839e-09 2.1288112e-09 1.9294889e-09 -129.24831 0 1753800 -129.24831 -129.24831 -7.7759416e-11 1.8267148e-09 1.1553785e-09 -3.2153715e-09 -129.24831 0 1753802 -129.24831 -129.24831 7.8260734e-11 -3.1205318e-10 -2.4773249e-11 5.7160863e-10 -129.24831 0 Loop time of 4.35701 on 1 procs for 1361 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.245973323 -129.248313298 -129.248313298 Force two-norm initial, final = 0.714521 2.79568e-12 Force max component initial, final = 0.606969 1.59753e-12 Final line search alpha, max atom move = 1 1.59753e-12 Iterations, force evaluations = 1361 2722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4262 | 3.4262 | 3.4262 | 0.0 | 78.64 Neigh | 0.32154 | 0.32154 | 0.32154 | 0.0 | 7.38 Comm | 0.16058 | 0.16058 | 0.16058 | 0.0 | 3.69 Output | 0.00035024 | 0.00035024 | 0.00035024 | 0.0 | 0.01 Modify | 0.0017531 | 0.0017531 | 0.0017531 | 0.0 | 0.04 Other | | 0.4465 | | | 10.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48524 ave 48524 max 48524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48524 Ave neighs/atom = 418.31 Neighbor list builds = 140 Dangerous builds = 97 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1753802 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1753802 -129.25904 -129.25904 -18.560926 -109.64661 101.98239 -48.018559 -129.25904 0 1753900 -129.25922 -129.25922 0.12960743 0.18766131 0.043183233 0.15797774 -129.25922 0 1754000 -129.25922 -129.25922 0.010605911 0.22057387 -0.35509701 0.16634087 -129.25922 0 1754100 -129.25922 -129.25922 -0.032073372 -0.013838316 -0.071359513 -0.011022286 -129.25922 0 1754200 -129.25922 -129.25922 0.0050028568 -0.015706184 0.026188413 0.0045263414 -129.25922 0 1754300 -129.25922 -129.25922 0.0016792702 -0.0092253003 0.00034084859 0.013922262 -129.25922 0 1754400 -129.25922 -129.25922 -0.0051402934 -0.0082410551 -0.0084649496 0.0012851245 -129.25922 0 1754443 -129.25922 -129.25922 0.0092153571 0.002290816 0.0031856585 0.022169597 -129.25922 0 Loop time of 2.08003 on 1 procs for 641 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.259041017 -129.259222072 -129.259222072 Force two-norm initial, final = 0.44046 6.30834e-05 Force max component initial, final = 0.306348 6.19416e-05 Final line search alpha, max atom move = 1 6.19416e-05 Iterations, force evaluations = 641 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7106 | 1.7106 | 1.7106 | 0.0 | 82.24 Neigh | 0.13814 | 0.13814 | 0.13814 | 0.0 | 6.64 Comm | 0.039937 | 0.039937 | 0.039937 | 0.0 | 1.92 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.01 Modify | 0.013011 | 0.013011 | 0.013011 | 0.0 | 0.63 Other | | 0.1782 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48524 ave 48524 max 48524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48524 Ave neighs/atom = 418.31 Neighbor list builds = 70 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1754443 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1754443 -129.23922 -129.23922 34.779405 -108.40209 113.82806 98.912242 -129.23922 0 1754500 -129.23973 -129.23973 1.7986678 1.1547534 1.4675065 2.7737434 -129.23973 0 1754600 -129.23974 -129.23974 0.44516076 1.4347311 0.21405673 -0.31330555 -129.23974 0 1754700 -129.23974 -129.23974 -0.23948465 -0.057797967 -0.45616486 -0.20449112 -129.23974 0 1754800 -129.23974 -129.23974 0.21636086 0.089963663 0.76161613 -0.20249721 -129.23974 0 1754900 -129.23974 -129.23974 -0.0045844252 0.0044844619 -0.013477496 -0.0047602416 -129.23974 0 1755000 -129.23974 -129.23974 0.0010226034 0.001036034 0.00030735547 0.0017244208 -129.23974 0 1755100 -129.23974 -129.23974 2.4752121e-06 3.2638314e-06 2.281373e-06 1.8804321e-06 -129.23974 0 1755200 -129.23974 -129.23974 -1.7040203e-06 -1.569843e-06 -1.4842436e-06 -2.0579743e-06 -129.23974 0 1755233 -129.23974 -129.23974 1.2104398e-09 2.0077442e-09 7.0331407e-10 9.202611e-10 -129.23974 0 Loop time of 2.49548 on 1 procs for 790 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.239216488 -129.239741514 -129.239741514 Force two-norm initial, final = 0.522572 1.9666e-11 Force max component initial, final = 0.318014 5.61117e-12 Final line search alpha, max atom move = 1 5.61117e-12 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1134 | 2.1134 | 2.1134 | 0.0 | 84.69 Neigh | 0.10829 | 0.10829 | 0.10829 | 0.0 | 4.34 Comm | 0.062845 | 0.062845 | 0.062845 | 0.0 | 2.52 Output | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 0.01 Modify | 0.00094056 | 0.00094056 | 0.00094056 | 0.0 | 0.04 Other | | 0.2098 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48576 ave 48576 max 48576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48576 Ave neighs/atom = 418.759 Neighbor list builds = 66 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1755233 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1755233 -129.27405 -129.27405 -64.764689 -12.841992 -11.064192 -170.38788 -129.27405 0 1755300 -129.27541 -129.27541 2.4383653 4.5470836 -1.3983161 4.1663285 -129.27541 0 1755400 -129.27546 -129.27546 -0.22735263 -0.15121482 -0.66475617 0.13391311 -129.27546 0 1755500 -129.27546 -129.27546 -0.009536164 -0.019002352 -0.016452152 0.0068460117 -129.27546 0 1755600 -129.27546 -129.27546 -0.0027645803 -0.0017662507 -0.003200187 -0.0033273033 -129.27546 0 1755700 -129.27546 -129.27546 -0.0041563798 -0.0031845617 -0.0063654423 -0.0029191353 -129.27546 0 1755800 -129.27546 -129.27546 -1.1480844e-05 -1.7259678e-05 -6.4736141e-06 -1.0709238e-05 -129.27546 0 1755900 -129.27546 -129.27546 -8.863724e-07 -1.6291092e-06 -3.3702686e-07 -6.9298116e-07 -129.27546 0 1756000 -129.27546 -129.27546 2.0792004e-07 1.2629655e-07 3.109536e-07 1.8650996e-07 -129.27546 0 1756024 -129.27546 -129.27546 -6.7766369e-08 -3.3803475e-08 -8.2871995e-08 -8.6623636e-08 -129.27546 0 Loop time of 2.70535 on 1 procs for 791 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.274052107 -129.275460656 -129.275460656 Force two-norm initial, final = 0.489678 3.48565e-10 Force max component initial, final = 0.476077 2.42045e-10 Final line search alpha, max atom move = 1 2.42045e-10 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0073 | 2.0073 | 2.0073 | 0.0 | 74.20 Neigh | 0.32422 | 0.32422 | 0.32422 | 0.0 | 11.98 Comm | 0.080932 | 0.080932 | 0.080932 | 0.0 | 2.99 Output | 0.00021696 | 0.00021696 | 0.00021696 | 0.0 | 0.01 Modify | 0.0009644 | 0.0009644 | 0.0009644 | 0.0 | 0.04 Other | | 0.2917 | | | 10.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48560 ave 48560 max 48560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48560 Ave neighs/atom = 418.621 Neighbor list builds = 144 Dangerous builds = 102 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1756024 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1756024 -129.24004 -129.24004 65.063149 -106.13902 128.09151 173.23695 -129.24004 0 1756100 -129.24142 -129.24142 0.878285 0.97272841 0.96245455 0.69967206 -129.24142 0 1756200 -129.24145 -129.24145 0.0014209703 -0.57432882 -0.17370116 0.75229288 -129.24145 0 1756300 -129.24145 -129.24145 -0.0052400971 -0.016333567 0.0031163941 -0.002503118 -129.24145 0 1756400 -129.24145 -129.24145 0.0033119454 0.0013017548 0.0011891035 0.007444978 -129.24145 0 1756500 -129.24145 -129.24145 0.01091914 0.011273526 0.027379486 -0.0058955915 -129.24145 0 1756600 -129.24145 -129.24145 0.0031902766 0.0020694237 0.0038868527 0.0036145534 -129.24145 0 1756700 -129.24145 -129.24145 0.0081346387 0.016561223 0.015039286 -0.0071965929 -129.24145 0 1756748 -129.24145 -129.24145 0.0017885935 0.0065942411 0.0022521863 -0.003480647 -129.24145 0 Loop time of 2.34799 on 1 procs for 724 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.240039334 -129.241450714 -129.241450714 Force two-norm initial, final = 0.679519 2.63093e-05 Force max component initial, final = 0.483948 1.84291e-05 Final line search alpha, max atom move = 1 1.84291e-05 Iterations, force evaluations = 724 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8091 | 1.8091 | 1.8091 | 0.0 | 77.05 Neigh | 0.20989 | 0.20989 | 0.20989 | 0.0 | 8.94 Comm | 0.08586 | 0.08586 | 0.08586 | 0.0 | 3.66 Output | 0.0002048 | 0.0002048 | 0.0002048 | 0.0 | 0.01 Modify | 0.00088954 | 0.00088954 | 0.00088954 | 0.0 | 0.04 Other | | 0.242 | | | 10.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48568 ave 48568 max 48568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48568 Ave neighs/atom = 418.69 Neighbor list builds = 80 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1756748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1756748 -129.19411 -129.19411 85.759679 -90.511147 116.97817 230.81202 -129.19411 0 1756800 -129.19637 -129.19637 -7.9716368 -11.632012 -7.7429247 -4.5399737 -129.19637 0 1756900 -129.19649 -129.19649 -0.76832754 -0.011704417 -0.86243324 -1.430845 -129.19649 0 1757000 -129.1965 -129.1965 1.0315482 0.93216074 0.71200063 1.4504833 -129.1965 0 1757100 -129.1965 -129.1965 0.037281606 -0.0029432027 -0.070084336 0.18487236 -129.1965 0 1757200 -129.1965 -129.1965 0.0081473021 0.065003775 -0.015744205 -0.024817664 -129.1965 0 1757300 -129.1965 -129.1965 0.001748444 0.050416869 0.0089416824 -0.054113219 -129.1965 0 1757400 -129.1965 -129.1965 0.0078945378 0.014048797 0.0046226652 0.0050121512 -129.1965 0 1757500 -129.1965 -129.1965 -0.0015319045 -0.0022702765 -0.001926522 -0.00039891514 -129.1965 0 1757536 -129.1965 -129.1965 0.0013653476 0.0023184404 -0.0011915771 0.0029691796 -129.1965 0 Loop time of 2.61358 on 1 procs for 788 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.19410504 -129.196499363 -129.196499363 Force two-norm initial, final = 0.779275 1.10562e-05 Force max component initial, final = 0.644899 8.29553e-06 Final line search alpha, max atom move = 1 8.29553e-06 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0394 | 2.0394 | 2.0394 | 0.0 | 78.03 Neigh | 0.19596 | 0.19596 | 0.19596 | 0.0 | 7.50 Comm | 0.079591 | 0.079591 | 0.079591 | 0.0 | 3.05 Output | 0.00021458 | 0.00021458 | 0.00021458 | 0.0 | 0.01 Modify | 0.00093937 | 0.00093937 | 0.00093937 | 0.0 | 0.04 Other | | 0.2975 | | | 11.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48520 ave 48520 max 48520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48520 Ave neighs/atom = 418.276 Neighbor list builds = 129 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1757536 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1757536 -129.14732 -129.14732 89.952856 -75.691663 103.01558 242.53466 -129.14732 0 1757600 -129.14981 -129.14981 -6.7197454 -1.2047925 -3.4050836 -15.54936 -129.14981 0 1757700 -129.14988 -129.14988 0.1223795 0.4782292 1.5728534 -1.6839441 -129.14988 0 1757800 -129.14988 -129.14988 -0.4822304 -0.2789824 -0.072201556 -1.0955072 -129.14988 0 1757900 -129.14988 -129.14988 1.3398804 1.8124078 2.0244975 0.18273586 -129.14988 0 1758000 -129.14988 -129.14988 -0.032635365 -0.0098437369 -0.070491264 -0.017571094 -129.14988 0 1758100 -129.14988 -129.14988 0.030100375 -0.0037659032 0.07385314 0.020213888 -129.14988 0 1758200 -129.14988 -129.14988 -0.0080089402 -0.0083000556 -0.020605314 0.0048785488 -129.14988 0 1758300 -129.14988 -129.14988 0.00023346478 0.0032200142 -0.001340833 -0.0011787869 -129.14988 0 1758400 -129.14988 -129.14988 0.00080359813 0.00081096235 0.00066419659 0.00093563543 -129.14988 0 1758500 -129.14988 -129.14988 -1.1170014e-05 -1.3913907e-05 6.5183634e-06 -2.6114499e-05 -129.14988 0 1758511 -129.14988 -129.14988 1.7740281e-05 -1.7801425e-05 4.6968232e-05 2.4054035e-05 -129.14988 0 Loop time of 3.21459 on 1 procs for 975 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.147321432 -129.149883223 -129.149883223 Force two-norm initial, final = 0.780643 2.8555e-07 Force max component initial, final = 0.677811 1.31282e-07 Final line search alpha, max atom move = 1 1.31282e-07 Iterations, force evaluations = 975 1950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5954 | 2.5954 | 2.5954 | 0.0 | 80.74 Neigh | 0.20564 | 0.20564 | 0.20564 | 0.0 | 6.40 Comm | 0.07364 | 0.07364 | 0.07364 | 0.0 | 2.29 Output | 0.0002799 | 0.0002799 | 0.0002799 | 0.0 | 0.01 Modify | 0.0012238 | 0.0012238 | 0.0012238 | 0.0 | 0.04 Other | | 0.3384 | | | 10.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48488 ave 48488 max 48488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48488 Ave neighs/atom = 418 Neighbor list builds = 96 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1758511 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1758511 -129.10557 -129.10557 82.00751 -58.958973 85.602859 219.37864 -129.10557 0 1758600 -129.10765 -129.10765 -0.374758 2.4192153 4.4611443 -8.0046336 -129.10765 0 1758700 -129.10767 -129.10767 -0.12624152 -0.030847395 -0.17227809 -0.17559907 -129.10767 0 1758800 -129.10767 -129.10767 0.15263099 0.62942994 0.22691062 -0.39844758 -129.10767 0 1758900 -129.10767 -129.10767 0.010310995 0.016855307 0.025117695 -0.011040017 -129.10767 0 1758994 -129.10767 -129.10767 0.0030475645 -0.0028580878 -0.0016985031 0.013699284 -129.10767 0 Loop time of 1.61382 on 1 procs for 483 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.105574293 -129.107674518 -129.107674518 Force two-norm initial, final = 0.69192 4.28004e-05 Force max component initial, final = 0.613247 3.82933e-05 Final line search alpha, max atom move = 1 3.82933e-05 Iterations, force evaluations = 483 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2278 | 1.2278 | 1.2278 | 0.0 | 76.08 Neigh | 0.16384 | 0.16384 | 0.16384 | 0.0 | 10.15 Comm | 0.056902 | 0.056902 | 0.056902 | 0.0 | 3.53 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.01 Modify | 0.00059175 | 0.00059175 | 0.00059175 | 0.0 | 0.04 Other | | 0.1646 | | | 10.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48488 ave 48488 max 48488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48488 Ave neighs/atom = 418 Neighbor list builds = 105 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1758994 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1758994 -129.07213 -129.07213 64.885201 -44.656279 63.097525 176.21436 -129.07213 0 1759000 -129.07304 -129.07304 -35.735409 -106.59748 0.24852315 -0.8572674 -129.07304 0 1759100 -129.07348 -129.07348 -2.8020092 -8.1177277 1.8820525 -2.1703523 -129.07348 0 1759200 -129.0735 -129.0735 -0.041800307 0.54656323 -0.13239546 -0.53956869 -129.0735 0 1759300 -129.0735 -129.0735 -0.024601995 -0.062534861 0.021043656 -0.032314779 -129.0735 0 1759400 -129.0735 -129.0735 0.0098441244 0.013169051 0.0077269043 0.0086364173 -129.0735 0 1759470 -129.0735 -129.0735 -0.00058393984 -0.0056832848 0.013997327 -0.010065861 -129.0735 0 Loop time of 1.72682 on 1 procs for 476 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.07212636 -129.073497261 -129.073497261 Force two-norm initial, final = 0.548894 5.9671e-05 Force max component initial, final = 0.492699 3.91427e-05 Final line search alpha, max atom move = 1 3.91427e-05 Iterations, force evaluations = 476 952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3043 | 1.3043 | 1.3043 | 0.0 | 75.53 Neigh | 0.21399 | 0.21399 | 0.21399 | 0.0 | 12.39 Comm | 0.062713 | 0.062713 | 0.062713 | 0.0 | 3.63 Output | 0.00015235 | 0.00015235 | 0.00015235 | 0.0 | 0.01 Modify | 0.0005784 | 0.0005784 | 0.0005784 | 0.0 | 0.03 Other | | 0.1451 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48504 ave 48504 max 48504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48504 Ave neighs/atom = 418.138 Neighbor list builds = 106 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1759470 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1759470 -129.04862 -129.04862 45.762521 -29.156483 41.707607 124.73644 -129.04862 0 1759500 -129.04925 -129.04925 -3.272468 0.3376154 -15.738963 5.5839439 -129.04925 0 1759600 -129.04931 -129.04931 -0.66348912 -0.48927322 -0.59342194 -0.9077722 -129.04931 0 1759700 -129.04931 -129.04931 0.030473589 0.037881123 0.072649965 -0.019110319 -129.04931 0 1759800 -129.04931 -129.04931 0.0027620496 0.0031380948 0.0038907871 0.0012572669 -129.04931 0 1759900 -129.04931 -129.04931 0.00089905679 0.001833616 0.00048231737 0.00038123704 -129.04931 0 1760000 -129.04931 -129.04931 -2.6930325e-05 -4.597563e-05 -9.488333e-06 -2.5327011e-05 -129.04931 0 1760100 -129.04931 -129.04931 2.2047216e-06 3.5002452e-06 7.4993031e-07 2.3639894e-06 -129.04931 0 1760172 -129.04931 -129.04931 -1.1117047e-08 -1.0003377e-08 -1.0859267e-08 -1.2488497e-08 -129.04931 0 Loop time of 2.26419 on 1 procs for 702 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.048624697 -129.0493138 -129.0493138 Force two-norm initial, final = 0.384411 7.82863e-11 Force max component initial, final = 0.348831 3.4924e-11 Final line search alpha, max atom move = 1 3.4924e-11 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8107 | 1.8107 | 1.8107 | 0.0 | 79.97 Neigh | 0.12383 | 0.12383 | 0.12383 | 0.0 | 5.47 Comm | 0.074039 | 0.074039 | 0.074039 | 0.0 | 3.27 Output | 0.00019789 | 0.00019789 | 0.00019789 | 0.0 | 0.01 Modify | 0.0008378 | 0.0008378 | 0.0008378 | 0.0 | 0.04 Other | | 0.2546 | | | 11.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48504 ave 48504 max 48504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48504 Ave neighs/atom = 418.138 Neighbor list builds = 60 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1760172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1760172 -129.03597 -129.03597 25.957615 -15.860088 24.218729 69.514203 -129.03597 0 1760200 -129.03615 -129.03615 -9.0251703 5.5057168 -11.04589 -21.535338 -129.03615 0 1760300 -129.03618 -129.03618 0.10157 0.2214975 -0.33956883 0.42278132 -129.03618 0 1760400 -129.03618 -129.03618 -0.013252405 0.04341162 -0.048267364 -0.03490147 -129.03618 0 1760500 -129.03618 -129.03618 -0.083324612 -0.070059664 0.043581452 -0.22349562 -129.03618 0 1760600 -129.03618 -129.03618 -0.0076834866 -0.005836893 -0.026788515 0.0095749487 -129.03618 0 1760700 -129.03618 -129.03618 -0.001024231 -0.00093025425 -0.0014628431 -0.00067959566 -129.03618 0 1760734 -129.03618 -129.03618 -0.00021116552 -0.00044685103 -0.000582709 0.00039606348 -129.03618 0 Loop time of 1.75782 on 1 procs for 562 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.035966586 -129.036176905 -129.036176905 Force two-norm initial, final = 0.214674 4.81417e-06 Force max component initial, final = 0.194426 1.6299e-06 Final line search alpha, max atom move = 1 1.6299e-06 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3314 | 1.3314 | 1.3314 | 0.0 | 75.74 Neigh | 0.11768 | 0.11768 | 0.11768 | 0.0 | 6.69 Comm | 0.10853 | 0.10853 | 0.10853 | 0.0 | 6.17 Output | 0.01235 | 0.01235 | 0.01235 | 0.0 | 0.70 Modify | 0.00065804 | 0.00065804 | 0.00065804 | 0.0 | 0.04 Other | | 0.1872 | | | 10.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48528 ave 48528 max 48528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48528 Ave neighs/atom = 418.345 Neighbor list builds = 58 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1760734 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1760734 -129.03445 -129.03445 3.4700421 -2.1665827 3.1537855 9.4229234 -129.03445 0 1760800 -129.03445 -129.03445 0.059231468 -0.39276749 0.010999708 0.55946218 -129.03445 0 1760900 -129.03445 -129.03445 0.017617813 0.01533994 0.049612473 -0.012098974 -129.03445 0 1761000 -129.03445 -129.03445 -0.02163991 -0.019297397 -0.030021456 -0.015600877 -129.03445 0 1761100 -129.03445 -129.03445 -0.0049797003 0.004468814 -0.003297876 -0.016110039 -129.03445 0 1761200 -129.03445 -129.03445 -0.00025287476 -0.00039164396 -0.00013813182 -0.0002288485 -129.03445 0 1761300 -129.03445 -129.03445 -8.656696e-08 -9.1584749e-08 -1.1816885e-07 -4.9947286e-08 -129.03445 0 1761386 -129.03445 -129.03445 -6.477341e-08 -1.1777915e-07 -6.6321984e-09 -6.9908884e-08 -129.03445 0 Loop time of 2.00298 on 1 procs for 652 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.034449331 -129.034453563 -129.034453563 Force two-norm initial, final = 0.0290638 3.84093e-10 Force max component initial, final = 0.0263573 3.29449e-10 Final line search alpha, max atom move = 1 3.29449e-10 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7752 | 1.7752 | 1.7752 | 0.0 | 88.63 Neigh | 0.0067375 | 0.0067375 | 0.0067375 | 0.0 | 0.34 Comm | 0.068308 | 0.068308 | 0.068308 | 0.0 | 3.41 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.01 Modify | 0.00078249 | 0.00078249 | 0.00078249 | 0.0 | 0.04 Other | | 0.1518 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48520 ave 48520 max 48520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48520 Ave neighs/atom = 418.276 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1761386 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1761386 -129.04406 -129.04406 -19.353347 8.257866 -16.575252 -49.742654 -129.04406 0 1761400 -129.04415 -129.04415 1.9151457 2.3068613 0.19669443 3.2418814 -129.04415 0 1761500 -129.04417 -129.04417 -0.93824692 1.4268266 -4.1609112 -0.080656175 -129.04417 0 1761600 -129.04417 -129.04417 0.20063431 0.45529358 0.027015642 0.1195937 -129.04417 0 1761700 -129.04417 -129.04417 -0.17654327 -0.28420536 -0.065421707 -0.18000275 -129.04417 0 1761800 -129.04417 -129.04417 -0.063346983 0.059773094 -0.18233244 -0.067481604 -129.04417 0 1761900 -129.04417 -129.04417 -0.014782488 -0.0052315173 -0.020898838 -0.018217109 -129.04417 0 1762000 -129.04417 -129.04417 -0.027859234 -0.038864969 0.0063183286 -0.051031061 -129.04417 0 1762100 -129.04417 -129.04417 0.039123945 0.034454575 0.051199522 0.031717738 -129.04417 0 1762200 -129.04417 -129.04417 0.00072806604 -0.0016841952 -0.00065873255 0.0045271259 -129.04417 0 1762300 -129.04417 -129.04417 -2.3886052e-06 -8.3625878e-06 -3.6257527e-07 1.5593475e-06 -129.04417 0 1762371 -129.04417 -129.04417 -1.5535196e-09 -1.717036e-08 1.9623587e-08 -7.1137855e-09 -129.04417 0 Loop time of 3.07493 on 1 procs for 985 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.044059817 -129.044167235 -129.044167235 Force two-norm initial, final = 0.151276 1.49703e-10 Force max component initial, final = 0.139139 5.48877e-11 Final line search alpha, max atom move = 1 5.48877e-11 Iterations, force evaluations = 985 1970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5657 | 2.5657 | 2.5657 | 0.0 | 83.44 Neigh | 0.10031 | 0.10031 | 0.10031 | 0.0 | 3.26 Comm | 0.12621 | 0.12621 | 0.12621 | 0.0 | 4.10 Output | 0.0003016 | 0.0003016 | 0.0003016 | 0.0 | 0.01 Modify | 0.0011585 | 0.0011585 | 0.0011585 | 0.0 | 0.04 Other | | 0.2812 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48581 ave 48581 max 48581 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48581 Ave neighs/atom = 418.802 Neighbor list builds = 48 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1762371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1762371 -129.0646 -129.0646 -36.627884 25.889703 -34.035214 -101.73814 -129.0646 0 1762400 -129.06503 -129.06503 -5.2413949 -16.375536 12.53585 -11.884499 -129.06503 0 1762500 -129.06508 -129.06508 -0.59574855 -0.29046569 -0.01845049 -1.4783295 -129.06508 0 1762600 -129.06508 -129.06508 0.11224872 -0.041957492 0.046780982 0.33192266 -129.06508 0 1762700 -129.06508 -129.06508 0.024254543 0.072427059 -0.012047312 0.01238388 -129.06508 0 1762729 -129.06508 -129.06508 -0.015866985 0.0030743152 -0.039216095 -0.011459177 -129.06508 0 Loop time of 1.28391 on 1 procs for 358 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.064598402 -129.065082088 -129.065082088 Force two-norm initial, final = 0.314802 0.000116606 Force max component initial, final = 0.284562 0.000109677 Final line search alpha, max atom move = 1 0.000109677 Iterations, force evaluations = 358 716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84574 | 0.84574 | 0.84574 | 0.0 | 65.87 Neigh | 0.17654 | 0.17654 | 0.17654 | 0.0 | 13.75 Comm | 0.11359 | 0.11359 | 0.11359 | 0.0 | 8.85 Output | 0.00011158 | 0.00011158 | 0.00011158 | 0.0 | 0.01 Modify | 0.00046229 | 0.00046229 | 0.00046229 | 0.0 | 0.04 Other | | 0.1475 | | | 11.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48581 ave 48581 max 48581 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48581 Ave neighs/atom = 418.802 Neighbor list builds = 71 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1762729 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1762729 -129.09536 -129.09536 -55.654295 37.373438 -52.827208 -151.50912 -129.09536 0 1762800 -129.09642 -129.09642 0.81315256 1.3348985 1.182976 -0.078416866 -129.09642 0 1762900 -129.09644 -129.09644 0.15878813 -0.08309653 0.18375056 0.37571036 -129.09644 0 1763000 -129.09644 -129.09644 -0.0049137573 0.26222142 -0.17778385 -0.099178834 -129.09644 0 1763100 -129.09644 -129.09644 0.047262284 0.18369094 0.040521092 -0.08242518 -129.09644 0 1763200 -129.09644 -129.09644 -0.0034647192 -0.0025919509 0.00020431438 -0.0080065209 -129.09644 0 1763300 -129.09644 -129.09644 -0.0041390431 -0.0032017133 -0.0069747993 -0.0022406169 -129.09644 0 1763400 -129.09644 -129.09644 -0.0016329768 -0.00080020057 -0.0069039847 0.0028052549 -129.09644 0 1763500 -129.09644 -129.09644 -0.00010338183 -9.8324585e-05 -0.00010898234 -0.00010283855 -129.09644 0 1763599 -129.09644 -129.09644 1.407785e-08 2.800732e-08 1.7381417e-08 -3.1551883e-09 -129.09644 0 Loop time of 2.90204 on 1 procs for 870 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.095358406 -129.096442583 -129.096442583 Force two-norm initial, final = 0.469815 9.52772e-11 Force max component initial, final = 0.423724 7.831e-11 Final line search alpha, max atom move = 1 7.831e-11 Iterations, force evaluations = 870 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2551 | 2.2551 | 2.2551 | 0.0 | 77.71 Neigh | 0.28731 | 0.28731 | 0.28731 | 0.0 | 9.90 Comm | 0.10896 | 0.10896 | 0.10896 | 0.0 | 3.75 Output | 0.00022006 | 0.00022006 | 0.00022006 | 0.0 | 0.01 Modify | 0.0010915 | 0.0010915 | 0.0010915 | 0.0 | 0.04 Other | | 0.2493 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48581 ave 48581 max 48581 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48581 Ave neighs/atom = 418.802 Neighbor list builds = 104 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1763599 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1763599 -129.1349 -129.1349 -69.819658 50.346083 -69.938035 -189.86702 -129.1349 0 1763600 -129.13498 -129.13498 30.885032 66.770252 21.406789 4.4780553 -129.13498 0 1763700 -129.13663 -129.13663 -4.3336998 -6.6447048 -8.1287007 1.7723062 -129.13663 0 1763800 -129.13665 -129.13665 0.031033297 -1.0554802 0.89280961 0.25577049 -129.13665 0 1763900 -129.13665 -129.13665 0.19696905 0.49007136 -0.095325801 0.19616158 -129.13665 0 1764000 -129.13665 -129.13665 0.0041538285 -0.027314445 -0.034554915 0.074330845 -129.13665 0 1764100 -129.13665 -129.13665 -0.04180556 -0.038261247 -0.03433091 -0.052824523 -129.13665 0 1764200 -129.13665 -129.13665 -0.010859495 -0.028229743 -0.010051849 0.0057031073 -129.13665 0 1764300 -129.13665 -129.13665 -0.0034391011 -0.027223773 0.0013161111 0.015590358 -129.13665 0 1764400 -129.13665 -129.13665 -0.0058289089 -0.0033492911 -0.0040952297 -0.010042206 -129.13665 0 1764500 -129.13665 -129.13665 0.00037013846 0.0045954917 -0.00080180287 -0.0026832735 -129.13665 0 1764590 -129.13665 -129.13665 -0.00085068035 -0.0013610105 -0.001262162 7.1131402e-05 -129.13665 0 Loop time of 3.31514 on 1 procs for 991 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.134896571 -129.136654133 -129.136654133 Force two-norm initial, final = 0.594555 5.61741e-06 Force max component initial, final = 0.530909 3.80452e-06 Final line search alpha, max atom move = 1 3.80452e-06 Iterations, force evaluations = 991 1982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6008 | 2.6008 | 2.6008 | 0.0 | 78.45 Neigh | 0.21143 | 0.21143 | 0.21143 | 0.0 | 6.38 Comm | 0.10798 | 0.10798 | 0.10798 | 0.0 | 3.26 Output | 0.00025368 | 0.00025368 | 0.00025368 | 0.0 | 0.01 Modify | 0.0012009 | 0.0012009 | 0.0012009 | 0.0 | 0.04 Other | | 0.3935 | | | 11.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48557 ave 48557 max 48557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48557 Ave neighs/atom = 418.595 Neighbor list builds = 126 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1764590 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1764590 -129.18039 -129.18039 -79.974459 63.867198 -85.864388 -217.92619 -129.18039 0 1764600 -129.18192 -129.18192 -13.273299 44.145195 -8.239427 -75.725664 -129.18192 0 1764700 -129.18267 -129.18267 -0.37731842 -1.9954288 -0.51356029 1.3770339 -129.18267 0 1764800 -129.1827 -129.1827 0.22170035 0.3173562 0.16932892 0.17841593 -129.1827 0 1764900 -129.1827 -129.1827 -0.14009284 0.039453627 -0.16320193 -0.29653021 -129.1827 0 1765000 -129.1827 -129.1827 -0.029109269 -0.087248948 -0.029238996 0.029160138 -129.1827 0 1765100 -129.1827 -129.1827 -0.015740524 -0.025760638 -0.00095022129 -0.020510713 -129.1827 0 1765200 -129.1827 -129.1827 -0.0012223812 0.0025002666 -0.0010067931 -0.0051606172 -129.1827 0 1765300 -129.1827 -129.1827 -0.012716192 -0.010539305 -0.0076945791 -0.019914693 -129.1827 0 1765400 -129.1827 -129.1827 3.3880105e-05 3.5547115e-05 3.0091135e-05 3.6002064e-05 -129.1827 0 1765500 -129.1827 -129.1827 5.2918375e-07 -7.6344375e-06 6.348657e-06 2.8733317e-06 -129.1827 0 1765600 -129.1827 -129.1827 -1.5233208e-09 3.5402882e-09 -5.3519324e-09 -2.7583182e-09 -129.1827 0 1765654 -129.1827 -129.1827 4.3038429e-09 6.435495e-09 3.292613e-09 3.1834208e-09 -129.1827 0 Loop time of 3.4493 on 1 procs for 1064 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.180388358 -129.182695848 -129.182695848 Force two-norm initial, final = 0.691543 2.25027e-11 Force max component initial, final = 0.609237 1.79845e-11 Final line search alpha, max atom move = 1 1.79845e-11 Iterations, force evaluations = 1064 2128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6293 | 2.6293 | 2.6293 | 0.0 | 76.23 Neigh | 0.22198 | 0.22198 | 0.22198 | 0.0 | 6.44 Comm | 0.20222 | 0.20222 | 0.20222 | 0.0 | 5.86 Output | 0.00029993 | 0.00029993 | 0.00029993 | 0.0 | 0.01 Modify | 0.00123 | 0.00123 | 0.00123 | 0.0 | 0.04 Other | | 0.3943 | | | 11.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48573 ave 48573 max 48573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48573 Ave neighs/atom = 418.733 Neighbor list builds = 110 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1765654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1765654 -129.22706 -129.22706 -80.672111 78.219606 -101.19987 -219.03607 -129.22706 0 1765700 -129.22928 -129.22928 7.084128 -14.470544 27.513462 8.2094661 -129.22928 0 1765800 -129.22943 -129.22943 -0.40903579 -0.44055453 -0.30834195 -0.4782109 -129.22943 0 1765900 -129.22943 -129.22943 0.63222089 0.83779349 1.1459586 -0.087089452 -129.22943 0 1766000 -129.22943 -129.22943 0.053503271 -0.070496762 0.4414972 -0.21049063 -129.22943 0 1766100 -129.22943 -129.22943 0.044539751 -0.15567813 0.17830768 0.1109897 -129.22943 0 1766200 -129.22943 -129.22943 0.012401821 0.04668542 0.0036892621 -0.013169218 -129.22943 0 1766300 -129.22943 -129.22943 0.028346605 -0.016094446 0.059941745 0.041192516 -129.22943 0 1766400 -129.22943 -129.22943 0.0019503634 0.030150082 -0.022445862 -0.0018531298 -129.22943 0 1766500 -129.22943 -129.22943 0.0002285446 0.00093400518 0.00010984121 -0.00035821258 -129.22943 0 1766549 -129.22943 -129.22943 -0.00013867853 0.00045581105 -2.4035685e-05 -0.00084781095 -129.22943 0 Loop time of 3.00239 on 1 procs for 895 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.227055165 -129.229431754 -129.229431754 Force two-norm initial, final = 0.721508 2.75809e-06 Force max component initial, final = 0.612191 2.36972e-06 Final line search alpha, max atom move = 1 2.36972e-06 Iterations, force evaluations = 895 1790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3031 | 2.3031 | 2.3031 | 0.0 | 76.71 Neigh | 0.29899 | 0.29899 | 0.29899 | 0.0 | 9.96 Comm | 0.12218 | 0.12218 | 0.12218 | 0.0 | 4.07 Output | 0.00021672 | 0.00021672 | 0.00021672 | 0.0 | 0.01 Modify | 0.0011005 | 0.0011005 | 0.0011005 | 0.0 | 0.04 Other | | 0.2768 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48613 ave 48613 max 48613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48613 Ave neighs/atom = 419.078 Neighbor list builds = 112 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1766549 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1766549 -129.26688 -129.26688 -66.095996 94.782456 -112.44678 -180.62366 -129.26688 0 1766600 -129.26843 -129.26843 -0.1551569 5.3931372 -10.721149 4.8625409 -129.26843 0 1766700 -129.26857 -129.26857 -2.4384269 -1.464131 2.7211058 -8.5722555 -129.26857 0 1766800 -129.26858 -129.26858 -0.86502606 0.31325317 -2.1890624 -0.71926895 -129.26858 0 1766900 -129.26858 -129.26858 0.10580405 0.057059892 0.11420407 0.14614821 -129.26858 0 1767000 -129.26858 -129.26858 0.024863891 0.10434486 0.079531938 -0.10928512 -129.26858 0 1767100 -129.26858 -129.26858 -0.050718539 0.039409246 -0.13214393 -0.059420936 -129.26858 0 1767200 -129.26858 -129.26858 -0.01816669 -7.4512551e-05 -0.027394366 -0.027031192 -129.26858 0 1767300 -129.26858 -129.26858 -8.421116e-05 0.00010577382 5.2406877e-05 -0.00041081418 -129.26858 0 1767315 -129.26858 -129.26858 0.0019246113 0.0026204889 0.0027090772 0.00044426797 -129.26858 0 Loop time of 2.61429 on 1 procs for 766 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.26688264 -129.268578471 -129.268578471 Force two-norm initial, final = 0.660619 1.06128e-05 Force max component initial, final = 0.50471 7.56974e-06 Final line search alpha, max atom move = 1 7.56974e-06 Iterations, force evaluations = 766 1532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9312 | 1.9312 | 1.9312 | 0.0 | 73.87 Neigh | 0.25841 | 0.25841 | 0.25841 | 0.0 | 9.88 Comm | 0.17376 | 0.17376 | 0.17376 | 0.0 | 6.65 Output | 0.00021482 | 0.00021482 | 0.00021482 | 0.0 | 0.01 Modify | 0.00090289 | 0.00090289 | 0.00090289 | 0.0 | 0.03 Other | | 0.2498 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48629 ave 48629 max 48629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48629 Ave neighs/atom = 419.216 Neighbor list builds = 158 Dangerous builds = 106 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1767315 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1767315 -129.28858 -129.28858 -34.743784 110.31398 -117.83604 -96.709289 -129.28858 0 1767400 -129.28912 -129.28912 -3.3385325 -4.6013428 -2.3683373 -3.0459175 -129.28912 0 1767500 -129.28913 -129.28913 0.97503479 1.5607073 1.480316 -0.11591886 -129.28913 0 1767600 -129.28913 -129.28913 0.081096095 0.10347182 0.099367909 0.040448562 -129.28913 0 1767700 -129.28913 -129.28913 0.036073601 0.0017834383 0.016684349 0.089753016 -129.28913 0 1767800 -129.28913 -129.28913 0.0077167379 0.0050487459 0.013480286 0.0046211816 -129.28913 0 1767900 -129.28913 -129.28913 0.00014278195 -0.00044705977 0.0021264626 -0.0012510569 -129.28913 0 1768000 -129.28913 -129.28913 -9.0010424e-05 -7.7645898e-05 -2.9006882e-05 -0.00016337849 -129.28913 0 1768100 -129.28913 -129.28913 -2.8302231e-08 -3.0179613e-08 -2.8177465e-08 -2.6549615e-08 -129.28913 0 1768130 -129.28913 -129.28913 -4.7641821e-08 -5.0981253e-08 -5.1197335e-08 -4.0746874e-08 -129.28913 0 Loop time of 2.60969 on 1 procs for 815 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.288584428 -129.289127411 -129.289127411 Force two-norm initial, final = 0.52922 2.77425e-10 Force max component initial, final = 0.329202 1.4305e-10 Final line search alpha, max atom move = 1 1.4305e-10 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1045 | 2.1045 | 2.1045 | 0.0 | 80.64 Neigh | 0.15164 | 0.15164 | 0.15164 | 0.0 | 5.81 Comm | 0.077865 | 0.077865 | 0.077865 | 0.0 | 2.98 Output | 0.00024223 | 0.00024223 | 0.00024223 | 0.0 | 0.01 Modify | 0.0010028 | 0.0010028 | 0.0010028 | 0.0 | 0.04 Other | | 0.2744 | | | 10.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48621 ave 48621 max 48621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48621 Ave neighs/atom = 419.147 Neighbor list builds = 84 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1768130 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1768130 -129.27991 -129.27991 17.040531 121.1196 -112.2431 42.245101 -129.27991 0 1768200 -129.28007 -129.28007 -0.16825065 -0.18625645 -0.16868869 -0.14980681 -129.28007 0 1768300 -129.28007 -129.28007 -0.067980241 -0.029319201 -0.16278283 -0.011838689 -129.28007 0 1768400 -129.28007 -129.28007 -0.0092600227 -0.00019341288 -0.011646189 -0.015940466 -129.28007 0 1768500 -129.28007 -129.28007 -0.00080408903 -0.0039569862 0.0013411632 0.00020355587 -129.28007 0 1768600 -129.28007 -129.28007 -0.0014855408 -0.0018429515 -0.0018596998 -0.00075397105 -129.28007 0 1768613 -129.28007 -129.28007 0.0010925536 0.00048892457 0.00046844982 0.0023202863 -129.28007 0 Loop time of 1.51618 on 1 procs for 483 steps with 116 atoms 50.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.279906866 -129.280068361 -129.280068361 Force two-norm initial, final = 0.476893 6.77355e-06 Force max component initial, final = 0.338343 6.48157e-06 Final line search alpha, max atom move = 1 6.48157e-06 Iterations, force evaluations = 483 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3023 | 1.3023 | 1.3023 | 0.0 | 85.90 Neigh | 0.082551 | 0.082551 | 0.082551 | 0.0 | 5.44 Comm | 0.028904 | 0.028904 | 0.028904 | 0.0 | 1.91 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.01 Modify | 0.00060797 | 0.00060797 | 0.00060797 | 0.0 | 0.04 Other | | 0.1017 | | | 6.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48613 ave 48613 max 48613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48613 Ave neighs/atom = 419.078 Neighbor list builds = 34 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1768613 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1768613 -129.23342 -129.23342 81.927096 120.65265 -96.750758 221.8794 -129.23342 0 1768700 -129.23569 -129.23569 -1.3289511 3.8955862 -4.342731 -3.5397086 -129.23569 0 1768800 -129.2357 -129.2357 -0.38211151 -0.32097953 -0.2987693 -0.5265857 -129.2357 0 1768900 -129.23571 -129.23571 -0.18683355 -0.31555006 -0.13533089 -0.10961969 -129.23571 0 1769000 -129.23571 -129.23571 0.24480829 0.32539221 -0.18601099 0.59504365 -129.23571 0 1769100 -129.23571 -129.23571 -0.00067949662 -0.008051638 0.0020842527 0.0039288955 -129.23571 0 1769200 -129.23571 -129.23571 9.0475138e-05 -0.00072679138 0.00048648119 0.0005117356 -129.23571 0 1769300 -129.23571 -129.23571 1.2379971e-05 -0.00010893943 0.00028427568 -0.00013819633 -129.23571 0 1769400 -129.23571 -129.23571 1.1291503e-09 4.6437434e-09 -3.8287849e-09 2.5724923e-09 -129.23571 0 1769408 -129.23571 -129.23571 3.1435964e-09 4.6156654e-09 2.3588127e-09 2.4563111e-09 -129.23571 0 Loop time of 2.52781 on 1 procs for 795 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.23342411 -129.235705672 -129.235705672 Force two-norm initial, final = 0.768449 2.09364e-11 Force max component initial, final = 0.619839 1.28952e-11 Final line search alpha, max atom move = 1 1.28952e-11 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0101 | 2.0101 | 2.0101 | 0.0 | 79.52 Neigh | 0.17896 | 0.17896 | 0.17896 | 0.0 | 7.08 Comm | 0.13544 | 0.13544 | 0.13544 | 0.0 | 5.36 Output | 0.0002203 | 0.0002203 | 0.0002203 | 0.0 | 0.01 Modify | 0.00092864 | 0.00092864 | 0.00092864 | 0.0 | 0.04 Other | | 0.2021 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48581 ave 48581 max 48581 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48581 Ave neighs/atom = 418.802 Neighbor list builds = 90 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1769408 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1769408 -129.15258 -129.15258 147.60483 108.71421 -73.066617 407.1669 -129.15258 0 1769500 -129.15942 -129.15942 5.432285 8.9181703 2.2692891 5.1093957 -129.15942 0 1769600 -129.15956 -129.15956 -0.39000318 -0.9533441 -0.14547406 -0.071191376 -129.15956 0 1769700 -129.15956 -129.15956 0.0018102519 0.0097663945 0.017323724 -0.021659363 -129.15956 0 1769800 -129.15956 -129.15956 0.0040720926 0.0038450904 0.0039455508 0.0044256367 -129.15956 0 1769900 -129.15956 -129.15956 0.0012367097 0.018160945 -0.0051232184 -0.0093275979 -129.15956 0 1770000 -129.15956 -129.15956 0.00011003443 0.00069316869 0.0010125063 -0.0013755717 -129.15956 0 1770100 -129.15956 -129.15956 9.6658761e-05 0.0005409316 3.0802566e-05 -0.00028175788 -129.15956 0 1770200 -129.15956 -129.15956 3.7746379e-05 -7.4811594e-05 -8.0014928e-05 0.00026806566 -129.15956 0 1770281 -129.15956 -129.15956 -2.1108064e-06 2.4059903e-06 -5.1631616e-06 -3.5752478e-06 -129.15956 0 Loop time of 2.89187 on 1 procs for 873 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.152579679 -129.159564629 -129.159564629 Force two-norm initial, final = 1.2217 1.88431e-08 Force max component initial, final = 1.1377 1.44344e-08 Final line search alpha, max atom move = 1 1.44344e-08 Iterations, force evaluations = 873 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3177 | 2.3177 | 2.3177 | 0.0 | 80.15 Neigh | 0.16419 | 0.16419 | 0.16419 | 0.0 | 5.68 Comm | 0.084039 | 0.084039 | 0.084039 | 0.0 | 2.91 Output | 0.00023198 | 0.00023198 | 0.00023198 | 0.0 | 0.01 Modify | 0.0010786 | 0.0010786 | 0.0010786 | 0.0 | 0.04 Other | | 0.3246 | | | 11.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48573 ave 48573 max 48573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48573 Ave neighs/atom = 418.733 Neighbor list builds = 106 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1770281 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1770281 -129.05053 -129.05053 193.49635 82.782942 -49.125062 546.83117 -129.05053 0 1770300 -129.0608 -129.0608 3.1635801 2.6350773 10.742174 -3.8865112 -129.0608 0 1770400 -129.06242 -129.06242 -0.59170727 -0.094459788 -2.2568423 0.57618031 -129.06242 0 1770500 -129.06245 -129.06245 -0.32647513 -0.23359415 -0.35239891 -0.39343233 -129.06245 0 1770600 -129.06245 -129.06245 0.25537864 -0.082556039 0.43801326 0.41067871 -129.06245 0 1770700 -129.06245 -129.06245 0.28707244 -0.13530674 0.73657487 0.25994918 -129.06245 0 1770800 -129.06245 -129.06245 -0.017600531 -0.012672372 -0.018353456 -0.021775767 -129.06245 0 1770900 -129.06245 -129.06245 -0.00072912356 -0.00071231443 -0.00035501975 -0.0011200365 -129.06245 0 1771000 -129.06245 -129.06245 0.0007868755 0.00095045261 -0.009766651 0.011176825 -129.06245 0 1771100 -129.06245 -129.06245 6.6398099e-06 4.0729954e-05 6.6433584e-06 -2.7453883e-05 -129.06245 0 1771200 -129.06245 -129.06245 2.9059578e-08 1.7347032e-08 8.3126652e-09 6.1519037e-08 -129.06245 0 1771295 -129.06245 -129.06245 -1.7881422e-08 -9.5886903e-09 -3.4427445e-08 -9.6281299e-09 -129.06245 0 Loop time of 3.33276 on 1 procs for 1014 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.05053166 -129.062447633 -129.062447633 Force two-norm initial, final = 1.5882 1.04904e-10 Force max component initial, final = 1.52854 9.62891e-11 Final line search alpha, max atom move = 1 9.62891e-11 Iterations, force evaluations = 1014 2028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6319 | 2.6319 | 2.6319 | 0.0 | 78.97 Neigh | 0.25692 | 0.25692 | 0.25692 | 0.0 | 7.71 Comm | 0.13468 | 0.13468 | 0.13468 | 0.0 | 4.04 Output | 0.00025511 | 0.00025511 | 0.00025511 | 0.0 | 0.01 Modify | 0.0012474 | 0.0012474 | 0.0012474 | 0.0 | 0.04 Other | | 0.3078 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48549 ave 48549 max 48549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48549 Ave neighs/atom = 418.526 Neighbor list builds = 128 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1771295 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1771295 -128.94193 -128.94193 215.19589 54.983796 -29.994008 620.59788 -128.94193 0 1771300 -128.95039 -128.95039 -659.52779 -739.41534 -799.13345 -440.03457 -128.95039 0 1771400 -128.95659 -128.95659 20.029313 2.1454321 72.086319 -14.143811 -128.95659 0 1771500 -128.95664 -128.95664 -0.54714857 -1.0537201 -0.084446063 -0.5032795 -128.95664 0 1771600 -128.95665 -128.95665 0.53753409 0.86853489 0.24405635 0.50001103 -128.95665 0 1771700 -128.95665 -128.95665 0.088059199 0.061951615 0.092271057 0.10995493 -128.95665 0 1771800 -128.95665 -128.95665 0.038031429 -0.02510684 0.069237861 0.069963265 -128.95665 0 1771900 -128.95665 -128.95665 0.03633585 0.038115389 0.054691394 0.016200767 -128.95665 0 1772000 -128.95665 -128.95665 -0.023171071 -0.02970344 -0.015819237 -0.023990535 -128.95665 0 1772100 -128.95665 -128.95665 -0.010414272 -0.011758576 -0.0093451716 -0.010139067 -128.95665 0 1772200 -128.95665 -128.95665 -2.0344543e-05 -4.2870387e-05 -0.00015022031 0.00013205707 -128.95665 0 1772300 -128.95665 -128.95665 -4.9961941e-07 -5.6442006e-07 -4.5125675e-07 -4.8318142e-07 -128.95665 0 1772400 -128.95665 -128.95665 8.3787759e-09 9.781962e-08 4.9631832e-08 -1.2231512e-07 -128.95665 0 1772456 -128.95665 -128.95665 2.0379383e-09 3.0291736e-09 2.2415403e-09 8.4310108e-10 -128.95665 0 Loop time of 3.66898 on 1 procs for 1161 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.9419294 -128.956646173 -128.956646173 Force two-norm initial, final = 1.78495 1.38924e-11 Force max component initial, final = 1.73564 8.47768e-12 Final line search alpha, max atom move = 1 8.47768e-12 Iterations, force evaluations = 1161 2322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8341 | 2.8341 | 2.8341 | 0.0 | 77.24 Neigh | 0.33698 | 0.33698 | 0.33698 | 0.0 | 9.18 Comm | 0.1111 | 0.1111 | 0.1111 | 0.0 | 3.03 Output | 0.00032043 | 0.00032043 | 0.00032043 | 0.0 | 0.01 Modify | 0.0013497 | 0.0013497 | 0.0013497 | 0.0 | 0.04 Other | | 0.3851 | | | 10.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48501 ave 48501 max 48501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48501 Ave neighs/atom = 418.112 Neighbor list builds = 132 Dangerous builds = 86 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1772456 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1772456 -128.83674 -128.83674 214.67785 24.412053 -16.18215 635.80364 -128.83674 0 1772500 -128.85099 -128.85099 -2.3203257 9.239254 -26.905594 10.705363 -128.85099 0 1772600 -128.8518 -128.8518 -0.72236845 2.2978128 -4.2127405 -0.25217771 -128.8518 0 1772700 -128.85181 -128.85181 0.17786904 0.28860232 0.11703792 0.12796687 -128.85181 0 1772800 -128.85181 -128.85181 0.70797234 1.0058482 0.15032787 0.96774095 -128.85181 0 1772900 -128.85181 -128.85181 0.0006605896 -0.0022924988 -0.0073466021 0.01162087 -128.85181 0 1773000 -128.85181 -128.85181 -3.9661932e-05 0.00034853837 -0.00024465339 -0.00022287077 -128.85181 0 1773100 -128.85181 -128.85181 1.2427355e-05 -6.3193701e-06 2.1501245e-05 2.2100189e-05 -128.85181 0 1773200 -128.85181 -128.85181 -1.007473e-08 4.5826023e-09 -2.2726338e-08 -1.2080454e-08 -128.85181 0 1773300 -128.85181 -128.85181 1.3478903e-09 9.9640971e-10 3.1340078e-09 -8.674646e-11 -128.85181 0 1773346 -128.85181 -128.85181 1.1682944e-09 2.1109435e-09 2.3914622e-10 1.1547936e-09 -128.85181 0 Loop time of 3.01954 on 1 procs for 890 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.836735989 -128.851814895 -128.851814895 Force two-norm initial, final = 1.82158 8.66527e-12 Force max component initial, final = 1.77922 5.91162e-12 Final line search alpha, max atom move = 1 5.91162e-12 Iterations, force evaluations = 890 1780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1682 | 2.1682 | 2.1682 | 0.0 | 71.81 Neigh | 0.34075 | 0.34075 | 0.34075 | 0.0 | 11.28 Comm | 0.19355 | 0.19355 | 0.19355 | 0.0 | 6.41 Output | 0.00026608 | 0.00026608 | 0.00026608 | 0.0 | 0.01 Modify | 0.0010409 | 0.0010409 | 0.0010409 | 0.0 | 0.03 Other | | 0.3157 | | | 10.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48477 ave 48477 max 48477 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48477 Ave neighs/atom = 417.905 Neighbor list builds = 152 Dangerous builds = 103 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1773346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1773346 -128.74039 -128.74039 201.72813 2.9707916 -7.1661106 609.37972 -128.74039 0 1773400 -128.7535 -128.7535 -1.5413205 -5.5165548 -10.635378 11.527971 -128.7535 0 1773500 -128.75401 -128.75401 1.0939245 -0.39624915 2.9916457 0.686377 -128.75401 0 1773600 -128.75403 -128.75403 0.064626652 0.33395031 -0.75539409 0.61532374 -128.75403 0 1773700 -128.75403 -128.75403 0.49383442 0.70181995 0.77279051 0.0068927892 -128.75403 0 1773800 -128.75403 -128.75403 -0.078001525 -0.010496949 -0.045557117 -0.17795051 -128.75403 0 1773900 -128.75403 -128.75403 0.0078547834 -0.0004075368 -0.0094167241 0.033388611 -128.75403 0 1773983 -128.75403 -128.75403 -0.0012281644 0.0020839307 -0.00079218279 -0.0049762412 -128.75403 0 Loop time of 2.21845 on 1 procs for 637 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.740391352 -128.754028003 -128.754028003 Force two-norm initial, final = 1.74415 1.52907e-05 Force max component initial, final = 1.70634 1.39334e-05 Final line search alpha, max atom move = 1 1.39334e-05 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6557 | 1.6557 | 1.6557 | 0.0 | 74.63 Neigh | 0.25859 | 0.25859 | 0.25859 | 0.0 | 11.66 Comm | 0.12153 | 0.12153 | 0.12153 | 0.0 | 5.48 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.01 Modify | 0.0007689 | 0.0007689 | 0.0007689 | 0.0 | 0.03 Other | | 0.1817 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48461 ave 48461 max 48461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48461 Ave neighs/atom = 417.767 Neighbor list builds = 162 Dangerous builds = 104 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1773983 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1773983 -128.65485 -128.65485 183.02721 -9.4424704 -2.3892458 560.91334 -128.65485 0 1774000 -128.66459 -128.66459 -86.298673 -79.975979 -112.82967 -66.090366 -128.66459 0 1774100 -128.6662 -128.6662 0.13529989 -1.1723868 -0.5550501 2.1333366 -128.6662 0 1774200 -128.66628 -128.66628 0.27220403 0.33350639 0.41466251 0.068443205 -128.66628 0 1774300 -128.66628 -128.66628 -0.093640406 -0.66469163 -0.31243652 0.69620692 -128.66628 0 1774400 -128.66628 -128.66628 0.10698337 0.021583985 0.10500905 0.19435706 -128.66628 0 1774500 -128.66628 -128.66628 0.055137137 0.21673113 -0.061626208 0.01030649 -128.66628 0 1774600 -128.66628 -128.66628 0.0078529408 -0.0027856448 0.0309208 -0.004576333 -128.66628 0 1774700 -128.66628 -128.66628 0.0016032747 0.00093213026 2.6446699e-05 0.003851247 -128.66628 0 1774800 -128.66628 -128.66628 4.2369477e-06 8.0989593e-06 7.4318659e-05 -6.9706775e-05 -128.66628 0 1774900 -128.66628 -128.66628 -7.4473872e-07 -9.4673339e-07 -9.3149251e-07 -3.5599027e-07 -128.66628 0 1775000 -128.66628 -128.66628 -9.7808817e-09 6.0683327e-08 -2.3199174e-08 -6.6826798e-08 -128.66628 0 1775054 -128.66628 -128.66628 -1.0889699e-10 2.0906682e-10 2.6945939e-09 -3.2303516e-09 -128.66628 0 Loop time of 3.4813 on 1 procs for 1071 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.654845653 -128.666284962 -128.666284962 Force two-norm initial, final = 1.60524 1.82818e-11 Force max component initial, final = 1.57158 9.05065e-12 Final line search alpha, max atom move = 1 9.05065e-12 Iterations, force evaluations = 1071 2142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6398 | 2.6398 | 2.6398 | 0.0 | 75.83 Neigh | 0.30629 | 0.30629 | 0.30629 | 0.0 | 8.80 Comm | 0.11108 | 0.11108 | 0.11108 | 0.0 | 3.19 Output | 0.00033426 | 0.00033426 | 0.00033426 | 0.0 | 0.01 Modify | 0.0013041 | 0.0013041 | 0.0013041 | 0.0 | 0.04 Other | | 0.4225 | | | 12.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48398 ave 48398 max 48398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48398 Ave neighs/atom = 417.224 Neighbor list builds = 134 Dangerous builds = 86 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1775054 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1775054 -128.58082 -128.58082 162.89216 -14.681639 0.054895436 503.30322 -128.58082 0 1775100 -128.58952 -128.58952 17.704083 0.98339309 11.341918 40.786937 -128.58952 0 1775200 -128.58989 -128.58989 0.65021929 -0.30943753 0.45344792 1.8066475 -128.58989 0 1775300 -128.5899 -128.5899 -1.1403001 -1.2923698 -1.4197779 -0.70875267 -128.5899 0 1775400 -128.5899 -128.5899 0.14245424 0.33565182 0.18541735 -0.09370645 -128.5899 0 1775500 -128.5899 -128.5899 -0.090086701 -0.11215637 -0.25628019 0.09817646 -128.5899 0 1775600 -128.5899 -128.5899 0.15122588 0.061231528 0.30293699 0.089509126 -128.5899 0 1775700 -128.5899 -128.5899 0.0068811826 0.025100037 -0.058999984 0.054543494 -128.5899 0 1775800 -128.5899 -128.5899 0.00021303549 -0.0016287658 0.00472206 -0.0024541877 -128.5899 0 1775900 -128.5899 -128.5899 8.5742701e-05 -9.3104725e-05 0.00096162122 -0.0006112884 -128.5899 0 1775976 -128.5899 -128.5899 -3.0377994e-07 -2.8162662e-07 -2.7224902e-07 -3.5746419e-07 -128.5899 0 Loop time of 3.09502 on 1 procs for 922 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.580822292 -128.589899841 -128.589899841 Force two-norm initial, final = 1.4401 2.00831e-09 Force max component initial, final = 1.41098 1.00212e-09 Final line search alpha, max atom move = 1 1.00212e-09 Iterations, force evaluations = 922 1844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3427 | 2.3427 | 2.3427 | 0.0 | 75.69 Neigh | 0.28695 | 0.28695 | 0.28695 | 0.0 | 9.27 Comm | 0.16021 | 0.16021 | 0.16021 | 0.0 | 5.18 Output | 0.00028372 | 0.00028372 | 0.00028372 | 0.0 | 0.01 Modify | 0.0011108 | 0.0011108 | 0.0011108 | 0.0 | 0.04 Other | | 0.3037 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48351 ave 48351 max 48351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48351 Ave neighs/atom = 416.819 Neighbor list builds = 142 Dangerous builds = 98 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1775976 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1775976 -128.51824 -128.51824 135.91091 -22.291122 1.7815866 428.24226 -128.51824 0 1776000 -128.52415 -128.52415 0.73394247 -10.080609 12.273393 0.0090432242 -128.52415 0 1776100 -128.52492 -128.52492 -1.2813644 1.0667862 1.2928735 -6.2037529 -128.52492 0 1776200 -128.52496 -128.52496 0.37842029 0.4964246 0.39004678 0.24878951 -128.52496 0 1776300 -128.52496 -128.52496 0.11601654 -0.024287194 -0.032526422 0.40486323 -128.52496 0 1776400 -128.52496 -128.52496 0.020085735 0.013945538 0.018001048 0.028310619 -128.52496 0 1776500 -128.52496 -128.52496 -0.010380262 0.0083965276 -0.026945458 -0.012591855 -128.52496 0 1776565 -128.52496 -128.52496 0.0016098946 0.0036654197 0.00091073218 0.00025353191 -128.52496 0 Loop time of 2.05454 on 1 procs for 589 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.518235611 -128.524959468 -128.524959468 Force two-norm initial, final = 1.22696 1.06888e-05 Force max component initial, final = 1.20119 1.02866e-05 Final line search alpha, max atom move = 1 1.02866e-05 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5416 | 1.5416 | 1.5416 | 0.0 | 75.04 Neigh | 0.27337 | 0.27337 | 0.27337 | 0.0 | 13.31 Comm | 0.085396 | 0.085396 | 0.085396 | 0.0 | 4.16 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.01 Modify | 0.00080061 | 0.00080061 | 0.00080061 | 0.0 | 0.04 Other | | 0.1532 | | | 7.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48319 ave 48319 max 48319 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48319 Ave neighs/atom = 416.543 Neighbor list builds = 128 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1776565 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1776565 -128.46629 -128.46629 111.84259 -24.552591 2.1491972 357.93117 -128.46629 0 1776600 -128.47067 -128.47067 10.190362 10.156835 32.267077 -11.852826 -128.47067 0 1776700 -128.47102 -128.47102 -7.5394161 -5.1490033 -2.0883826 -15.380862 -128.47102 0 1776800 -128.47104 -128.47104 -0.15213275 -0.23485638 -0.30819314 0.086651265 -128.47104 0 1776900 -128.47104 -128.47104 0.17940278 0.22714137 0.14353068 0.16753628 -128.47104 0 1777000 -128.47104 -128.47104 0.25767115 0.22492629 0.65167712 -0.10358997 -128.47104 0 1777100 -128.47104 -128.47104 0.00057185269 0.0017233135 0.0014067125 -0.001414468 -128.47104 0 1777200 -128.47104 -128.47104 0.00052579696 -0.0029222632 0.0017317783 0.0027678758 -128.47104 0 1777300 -128.47104 -128.47104 -2.7825459e-06 0.0001244762 -0.00026073447 0.00012791063 -128.47104 0 1777400 -128.47104 -128.47104 -4.4742191e-07 -2.2498638e-07 -7.2384371e-07 -3.9343566e-07 -128.47104 0 1777435 -128.47104 -128.47104 3.2476263e-09 -7.5904345e-09 8.467867e-09 8.8654463e-09 -128.47104 0 Loop time of 2.81117 on 1 procs for 870 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.466288857 -128.471037752 -128.471037752 Force two-norm initial, final = 1.02656 5.32656e-11 Force max component initial, final = 1.00444 2.48786e-11 Final line search alpha, max atom move = 1 2.48786e-11 Iterations, force evaluations = 870 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1639 | 2.1639 | 2.1639 | 0.0 | 76.97 Neigh | 0.25403 | 0.25403 | 0.25403 | 0.0 | 9.04 Comm | 0.11486 | 0.11486 | 0.11486 | 0.0 | 4.09 Output | 0.015424 | 0.015424 | 0.015424 | 0.0 | 0.55 Modify | 0.0010509 | 0.0010509 | 0.0010509 | 0.0 | 0.04 Other | | 0.2619 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48215 ave 48215 max 48215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48215 Ave neighs/atom = 415.647 Neighbor list builds = 114 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1777435 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1777435 -128.42449 -128.42449 90.653087 -20.801748 2.84671 289.9143 -128.42449 0 1777500 -128.42755 -128.42755 -10.715857 -21.663413 -11.617463 1.1333062 -128.42755 0 1777600 -128.42764 -128.42764 0.51096896 1.8682427 0.73722739 -1.0725632 -128.42764 0 1777700 -128.42764 -128.42764 -0.13882571 -0.15696931 -0.14561898 -0.11388886 -128.42764 0 1777800 -128.42764 -128.42764 0.069734695 0.14918513 0.032659075 0.027359883 -128.42764 0 1777900 -128.42764 -128.42764 0.086048457 0.08872085 0.12841612 0.041008403 -128.42764 0 1778000 -128.42764 -128.42764 0.003020262 0.0024995493 0.0099134271 -0.0033521905 -128.42764 0 1778100 -128.42764 -128.42764 -0.020881382 -0.043146473 0.0061428775 -0.025640551 -128.42764 0 1778200 -128.42764 -128.42764 -5.3262256e-07 -4.3977404e-06 7.9604869e-07 2.003824e-06 -128.42764 0 1778300 -128.42764 -128.42764 1.4472789e-08 -5.9640885e-07 -9.3048459e-07 1.5703118e-06 -128.42764 0 1778312 -128.42764 -128.42764 3.4007518e-09 8.7907036e-08 4.1327065e-08 -1.1903185e-07 -128.42764 0 Loop time of 2.89416 on 1 procs for 877 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.42448936 -128.427638381 -128.427638381 Force two-norm initial, final = 0.831672 4.78901e-10 Force max component initial, final = 0.813891 3.34166e-10 Final line search alpha, max atom move = 1 3.34166e-10 Iterations, force evaluations = 877 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2718 | 2.2718 | 2.2718 | 0.0 | 78.50 Neigh | 0.23636 | 0.23636 | 0.23636 | 0.0 | 8.17 Comm | 0.11709 | 0.11709 | 0.11709 | 0.0 | 4.05 Output | 0.00025058 | 0.00025058 | 0.00025058 | 0.0 | 0.01 Modify | 0.0010462 | 0.0010462 | 0.0010462 | 0.0 | 0.04 Other | | 0.2676 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48199 ave 48199 max 48199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48199 Ave neighs/atom = 415.509 Neighbor list builds = 108 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1778312 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1778312 -128.39233 -128.39233 67.631253 -19.786139 0.3592373 222.32066 -128.39233 0 1778400 -128.39419 -128.39419 -5.2613487 -5.3645679 -4.2540353 -6.1654428 -128.39419 0 1778500 -128.39422 -128.39422 -0.33322662 0.041468401 -0.47621602 -0.56493226 -128.39422 0 1778600 -128.39422 -128.39422 -0.35501982 -0.23717937 -0.011927239 -0.81595286 -128.39422 0 1778700 -128.39422 -128.39422 0.049213757 0.10167228 0.041380861 0.0045881318 -128.39422 0 1778800 -128.39422 -128.39422 -0.00010834906 -0.00017349427 -0.00029122618 0.00013967328 -128.39422 0 1778808 -128.39422 -128.39422 8.5068931e-05 -1.6212826e-05 0.00056387493 -0.00029245531 -128.39422 0 Loop time of 1.67133 on 1 procs for 496 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.392334623 -128.394220195 -128.394220195 Force two-norm initial, final = 0.638688 2.10292e-06 Force max component initial, final = 0.624338 1.58388e-06 Final line search alpha, max atom move = 1 1.58388e-06 Iterations, force evaluations = 496 992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2477 | 1.2477 | 1.2477 | 0.0 | 74.65 Neigh | 0.1872 | 0.1872 | 0.1872 | 0.0 | 11.20 Comm | 0.048836 | 0.048836 | 0.048836 | 0.0 | 2.92 Output | 0.0001123 | 0.0001123 | 0.0001123 | 0.0 | 0.01 Modify | 0.00058341 | 0.00058341 | 0.00058341 | 0.0 | 0.03 Other | | 0.1869 | | | 11.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48191 ave 48191 max 48191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48191 Ave neighs/atom = 415.44 Neighbor list builds = 96 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1778808 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1778808 -128.36932 -128.36932 48.370314 -14.12177 1.4200153 157.8127 -128.36932 0 1778900 -128.37028 -128.37028 -2.1881574 -1.558732 0.10465675 -5.1103971 -128.37028 0 1779000 -128.37029 -128.37029 0.27833919 1.3712993 0.3917095 -0.92799126 -128.37029 0 1779100 -128.37029 -128.37029 -0.10764512 -0.20768432 -0.076466459 -0.038784577 -128.37029 0 1779200 -128.37029 -128.37029 -0.0045496932 -0.0057217941 0.00016600042 -0.0080932858 -128.37029 0 1779300 -128.37029 -128.37029 -0.0021229983 -0.0014934745 -0.0037719935 -0.0011035268 -128.37029 0 1779311 -128.37029 -128.37029 -0.012571331 -0.023520022 -0.0052919368 -0.0089020339 -128.37029 0 Loop time of 1.68971 on 1 procs for 503 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.369320185 -128.370293502 -128.370293502 Force two-norm initial, final = 0.453516 7.32074e-05 Force max component initial, final = 0.443295 6.60808e-05 Final line search alpha, max atom move = 1 6.60808e-05 Iterations, force evaluations = 503 1006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2483 | 1.2483 | 1.2483 | 0.0 | 73.87 Neigh | 0.15559 | 0.15559 | 0.15559 | 0.0 | 9.21 Comm | 0.088852 | 0.088852 | 0.088852 | 0.0 | 5.26 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.01 Modify | 0.00061488 | 0.00061488 | 0.00061488 | 0.0 | 0.04 Other | | 0.1963 | | | 11.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48215 ave 48215 max 48215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48215 Ave neighs/atom = 415.647 Neighbor list builds = 88 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1779311 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1779311 -128.35514 -128.35514 28.196933 -10.908472 -0.16777047 95.667042 -128.35514 0 1779400 -128.3555 -128.3555 -0.67298118 0.22785463 -1.3069041 -0.93989409 -128.3555 0 1779500 -128.35551 -128.35551 0.14540107 0.20460271 -0.032624456 0.26422495 -128.35551 0 1779600 -128.35551 -128.35551 0.016620733 0.011539697 0.0046152916 0.033707211 -128.35551 0 1779700 -128.35551 -128.35551 0.0056052607 -0.057066831 -0.040822753 0.11470537 -128.35551 0 1779800 -128.35551 -128.35551 0.00013207254 0.0036342072 -0.0015429775 -0.001695012 -128.35551 0 1779900 -128.35551 -128.35551 -0.00050868496 -9.8136675e-05 -0.00079774093 -0.00063017727 -128.35551 0 1779927 -128.35551 -128.35551 2.5773595e-05 2.9471962e-05 4.9649296e-05 -1.800472e-06 -128.35551 0 Loop time of 2.00337 on 1 procs for 616 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.355136498 -128.355505397 -128.355505397 Force two-norm initial, final = 0.275677 2.17837e-07 Force max component initial, final = 0.268778 1.39505e-07 Final line search alpha, max atom move = 1 1.39505e-07 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.536 | 1.536 | 1.536 | 0.0 | 76.67 Neigh | 0.14429 | 0.14429 | 0.14429 | 0.0 | 7.20 Comm | 0.079226 | 0.079226 | 0.079226 | 0.0 | 3.95 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.01 Modify | 0.0007565 | 0.0007565 | 0.0007565 | 0.0 | 0.04 Other | | 0.243 | | | 12.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48231 ave 48231 max 48231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48231 Ave neighs/atom = 415.784 Neighbor list builds = 66 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1779927 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1779927 -128.34963 -128.34963 12.515863 -1.6032533 0.17652222 38.974319 -128.34963 0 1780000 -128.34969 -128.34969 0.42002118 0.52915265 0.29873033 0.43218056 -128.34969 0 1780100 -128.34969 -128.34969 -0.0025475805 -0.0013678866 -0.0067151874 0.00044033258 -128.34969 0 1780200 -128.34969 -128.34969 0.0094674556 0.02103739 0.0033507372 0.0040142393 -128.34969 0 1780300 -128.34969 -128.34969 -3.8317263e-06 2.8471717e-05 -1.1628431e-05 -2.8338465e-05 -128.34969 0 1780400 -128.34969 -128.34969 4.5906572e-09 1.817345e-08 1.0084147e-08 -1.4485626e-08 -128.34969 0 1780472 -128.34969 -128.34969 2.5604276e-08 3.4169271e-08 2.4728683e-08 1.7914874e-08 -128.34969 0 Loop time of 1.67457 on 1 procs for 545 steps with 116 atoms 50.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.349628407 -128.349688263 -128.349688263 Force two-norm initial, final = 0.111591 1.31359e-10 Force max component initial, final = 0.109511 9.60147e-11 Final line search alpha, max atom move = 1 9.60147e-11 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4271 | 1.4271 | 1.4271 | 0.0 | 85.22 Neigh | 0.06445 | 0.06445 | 0.06445 | 0.0 | 3.85 Comm | 0.031687 | 0.031687 | 0.031687 | 0.0 | 1.89 Output | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.01 Modify | 0.0006392 | 0.0006392 | 0.0006392 | 0.0 | 0.04 Other | | 0.1505 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48247 ave 48247 max 48247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48247 Ave neighs/atom = 415.922 Neighbor list builds = 34 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1780472 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1780472 -128.35265 -128.35265 -4.0249871 3.3160473 1.5442995 -16.935308 -128.35265 0 1780500 -128.35266 -128.35266 0.19919283 0.25000496 0.14057712 0.20699641 -128.35266 0 1780600 -128.35266 -128.35266 -0.01240552 0.0053248466 -0.059878535 0.017337129 -128.35266 0 1780700 -128.35266 -128.35266 -0.029133671 -0.078877598 -0.051608144 0.043084728 -128.35266 0 1780800 -128.35266 -128.35266 0.0034083091 -0.0024160038 -0.002815918 0.015456849 -128.35266 0 1780900 -128.35266 -128.35266 -0.0010318076 -0.00087073255 -0.00074351542 -0.0014811748 -128.35266 0 1781000 -128.35266 -128.35266 -1.4338999e-07 -1.4322062e-07 1.3645191e-07 -4.2340125e-07 -128.35266 0 1781100 -128.35266 -128.35266 2.1451387e-09 -1.2769658e-09 6.5414852e-09 1.1708966e-09 -128.35266 0 1781110 -128.35266 -128.35266 1.991504e-09 7.6966468e-09 8.5264892e-09 -1.0248624e-08 -128.35266 0 Loop time of 1.95637 on 1 procs for 638 steps with 116 atoms 50.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.35264771 -128.352661632 -128.352661632 Force two-norm initial, final = 0.04974 4.37597e-11 Force max component initial, final = 0.0475877 2.87984e-11 Final line search alpha, max atom move = 1 2.87984e-11 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6294 | 1.6294 | 1.6294 | 0.0 | 83.29 Neigh | 0.021059 | 0.021059 | 0.021059 | 0.0 | 1.08 Comm | 0.11728 | 0.11728 | 0.11728 | 0.0 | 5.99 Output | 0.00020194 | 0.00020194 | 0.00020194 | 0.0 | 0.01 Modify | 0.00078011 | 0.00078011 | 0.00078011 | 0.0 | 0.04 Other | | 0.1876 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48263 ave 48263 max 48263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48263 Ave neighs/atom = 416.06 Neighbor list builds = 18 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1781110 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1781110 -128.36425 -128.36425 -22.028058 6.3541528 0.21181698 -72.650142 -128.36425 0 1781200 -128.36447 -128.36447 -0.65049198 0.10387306 0.018790516 -2.0741395 -128.36447 0 1781300 -128.36448 -128.36448 -0.19364065 0.3158067 -0.56152791 -0.33520075 -128.36448 0 1781400 -128.36448 -128.36448 -0.010652499 -0.0057586801 -0.20083355 0.17463473 -128.36448 0 1781470 -128.36448 -128.36448 -0.005204847 -0.0098594385 0.0035871758 -0.0093422783 -128.36448 0 Loop time of 1.19903 on 1 procs for 360 steps with 116 atoms 50.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.364247047 -128.364475961 -128.364475961 Force two-norm initial, final = 0.208923 4.95838e-05 Force max component initial, final = 0.204141 2.77015e-05 Final line search alpha, max atom move = 1 2.77015e-05 Iterations, force evaluations = 360 720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87416 | 0.87416 | 0.87416 | 0.0 | 72.91 Neigh | 0.14324 | 0.14324 | 0.14324 | 0.0 | 11.95 Comm | 0.04838 | 0.04838 | 0.04838 | 0.0 | 4.03 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.01 Modify | 0.00039363 | 0.00039363 | 0.00039363 | 0.0 | 0.03 Other | | 0.1328 | | | 11.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48207 ave 48207 max 48207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48207 Ave neighs/atom = 415.578 Neighbor list builds = 68 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1781470 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1781470 -128.38459 -128.38459 -40.912825 10.451009 -2.3983745 -130.79111 -128.38459 0 1781500 -128.38525 -128.38525 -6.6048971 -4.9996713 -8.1888391 -6.6261808 -128.38525 0 1781600 -128.38531 -128.38531 0.35491173 0.30258247 0.35819104 0.40396168 -128.38531 0 1781700 -128.38531 -128.38531 -0.090045443 -0.29698401 0.11715226 -0.090304576 -128.38531 0 1781800 -128.38531 -128.38531 0.26531747 0.39974312 0.18198825 0.21422103 -128.38531 0 1781900 -128.38531 -128.38531 -0.12150967 -0.13308495 -0.14383967 -0.087604374 -128.38531 0 1782000 -128.38531 -128.38531 0.01061916 0.012478919 0.015966439 0.0034121211 -128.38531 0 1782011 -128.38531 -128.38531 -0.00092014635 0.0004347517 -0.0046971405 0.0015019497 -128.38531 0 Loop time of 1.80999 on 1 procs for 541 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.38459339 -128.385312556 -128.385312556 Force two-norm initial, final = 0.375465 1.45034e-05 Force max component initial, final = 0.367478 1.31954e-05 Final line search alpha, max atom move = 1 1.31954e-05 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3768 | 1.3768 | 1.3768 | 0.0 | 76.06 Neigh | 0.17108 | 0.17108 | 0.17108 | 0.0 | 9.45 Comm | 0.063831 | 0.063831 | 0.063831 | 0.0 | 3.53 Output | 0.00015974 | 0.00015974 | 0.00015974 | 0.0 | 0.01 Modify | 0.0006547 | 0.0006547 | 0.0006547 | 0.0 | 0.04 Other | | 0.1975 | | | 10.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48191 ave 48191 max 48191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48191 Ave neighs/atom = 415.44 Neighbor list builds = 88 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1782011 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1782011 -128.41404 -128.41404 -56.031546 15.829768 -1.1680625 -182.75635 -128.41404 0 1782100 -128.41546 -128.41546 -0.64173226 -0.53141382 -0.86231503 -0.53146794 -128.41546 0 1782200 -128.41549 -128.41549 -0.061529246 0.035469715 -0.1023626 -0.11769485 -128.41549 0 1782300 -128.41549 -128.41549 -0.068215655 -0.15044944 -0.058332368 0.0041348412 -128.41549 0 1782400 -128.41549 -128.41549 0.012105403 0.0089847823 0.014079699 0.013251729 -128.41549 0 1782500 -128.41549 -128.41549 0.00025953205 -0.00092786011 8.4345759e-05 0.0016221105 -128.41549 0 1782530 -128.41549 -128.41549 -0.0055582817 -0.001776883 -0.0068194623 -0.0080784997 -128.41549 0 Loop time of 1.65892 on 1 procs for 519 steps with 116 atoms 50.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.414037351 -128.415492254 -128.415492254 Force two-norm initial, final = 0.525048 4.27981e-05 Force max component initial, final = 0.513397 2.26939e-05 Final line search alpha, max atom move = 1 2.26939e-05 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2471 | 1.2471 | 1.2471 | 0.0 | 75.17 Neigh | 0.14754 | 0.14754 | 0.14754 | 0.0 | 8.89 Comm | 0.049166 | 0.049166 | 0.049166 | 0.0 | 2.96 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.01 Modify | 0.00060558 | 0.00060558 | 0.00060558 | 0.0 | 0.04 Other | | 0.2144 | | | 12.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48183 ave 48183 max 48183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48183 Ave neighs/atom = 415.371 Neighbor list builds = 96 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1782530 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1782530 -128.453 -128.453 -73.817937 17.86355 -1.875795 -237.44157 -128.453 0 1782600 -128.45542 -128.45542 -0.18767519 -0.013862973 -3.7200677 3.1709051 -128.45542 0 1782700 -128.45548 -128.45548 0.2651622 0.64602005 -0.43084231 0.58030887 -128.45548 0 1782800 -128.45549 -128.45549 0.0022012018 -0.016259117 0.0080339973 0.014828725 -128.45549 0 1782900 -128.45549 -128.45549 -0.00017291654 -0.0012956293 0.0001162538 0.00066062587 -128.45549 0 1783000 -128.45549 -128.45549 0.0017010602 -0.001318432 0.00055377801 0.0058678345 -128.45549 0 1783100 -128.45549 -128.45549 0.00056108262 0.00049079776 -0.001441267 0.0026337171 -128.45549 0 1783175 -128.45549 -128.45549 -0.00010808574 0.00018723576 -0.00028613901 -0.00022535397 -128.45549 0 Loop time of 2.17649 on 1 procs for 645 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.453001648 -128.455485791 -128.455485791 Force two-norm initial, final = 0.681379 1.17557e-06 Force max component initial, final = 0.666863 8.03413e-07 Final line search alpha, max atom move = 1 8.03413e-07 Iterations, force evaluations = 645 1290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.589 | 1.589 | 1.589 | 0.0 | 73.01 Neigh | 0.27239 | 0.27239 | 0.27239 | 0.0 | 12.52 Comm | 0.10434 | 0.10434 | 0.10434 | 0.0 | 4.79 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.01 Modify | 0.00074482 | 0.00074482 | 0.00074482 | 0.0 | 0.03 Other | | 0.2099 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48183 ave 48183 max 48183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48183 Ave neighs/atom = 415.371 Neighbor list builds = 130 Dangerous builds = 91 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1783175 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1783175 -128.50201 -128.50201 -92.076662 18.539639 -3.7369852 -291.03264 -128.50201 0 1783200 -128.50535 -128.50535 0.30123497 15.50897 -21.000617 6.3953517 -128.50535 0 1783300 -128.50577 -128.50577 -2.3902343 -4.0557447 -1.6772718 -1.4376864 -128.50577 0 1783400 -128.50581 -128.50581 0.07338823 -0.026665509 -0.14751718 0.39434737 -128.50581 0 1783500 -128.50581 -128.50581 0.094018027 0.41485454 0.096167969 -0.22896843 -128.50581 0 1783600 -128.50581 -128.50581 0.06366898 0.00038866881 0.082418685 0.10819959 -128.50581 0 1783700 -128.50581 -128.50581 0.041339134 0.049758461 0.045061577 0.029197364 -128.50581 0 1783800 -128.50581 -128.50581 -0.0073583294 -0.0018508365 -0.0074660829 -0.012758069 -128.50581 0 1783900 -128.50581 -128.50581 0.0059731752 0.0092033343 0.0031697624 0.0055464289 -128.50581 0 1783903 -128.50581 -128.50581 -0.017275565 -0.019417135 -0.0185862 -0.013823361 -128.50581 0 Loop time of 2.44235 on 1 procs for 728 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.502006746 -128.505808162 -128.505808162 Force two-norm initial, final = 0.834453 8.50147e-05 Force max component initial, final = 0.817127 5.44944e-05 Final line search alpha, max atom move = 1 5.44944e-05 Iterations, force evaluations = 728 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8937 | 1.8937 | 1.8937 | 0.0 | 77.53 Neigh | 0.20621 | 0.20621 | 0.20621 | 0.0 | 8.44 Comm | 0.06753 | 0.06753 | 0.06753 | 0.0 | 2.76 Output | 0.00018167 | 0.00018167 | 0.00018167 | 0.0 | 0.01 Modify | 0.00087118 | 0.00087118 | 0.00087118 | 0.0 | 0.04 Other | | 0.2739 | | | 11.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48255 ave 48255 max 48255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48255 Ave neighs/atom = 415.991 Neighbor list builds = 120 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1783903 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1783903 -128.56161 -128.56161 -107.84282 18.291378 -0.87577143 -340.94406 -128.56161 0 1784000 -128.56696 -128.56696 -0.21801524 -2.0951212 0.26151164 1.1795639 -128.56696 0 1784100 -128.56698 -128.56698 1.2617931 1.9959189 1.4686223 0.32083821 -128.56698 0 1784200 -128.56698 -128.56698 -0.11989356 -0.16575743 -0.26580355 0.071880304 -128.56698 0 1784300 -128.56698 -128.56698 0.2116105 0.086839409 0.33143778 0.21655431 -128.56698 0 1784400 -128.56698 -128.56698 0.0426362 0.093430087 0.053168509 -0.018689995 -128.56698 0 1784500 -128.56698 -128.56698 0.0020149144 0.0019268325 0.0051272751 -0.0010093645 -128.56698 0 1784507 -128.56698 -128.56698 -0.012212608 -0.013575162 -0.032772728 0.0097100655 -128.56698 0 Loop time of 2.08012 on 1 procs for 604 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.561613436 -128.566984332 -128.566984332 Force two-norm initial, final = 0.977045 0.000103582 Force max component initial, final = 0.956899 9.19442e-05 Final line search alpha, max atom move = 1 9.19442e-05 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.64 | 1.64 | 1.64 | 0.0 | 78.84 Neigh | 0.23669 | 0.23669 | 0.23669 | 0.0 | 11.38 Comm | 0.057141 | 0.057141 | 0.057141 | 0.0 | 2.75 Output | 0.00016141 | 0.00016141 | 0.00016141 | 0.0 | 0.01 Modify | 0.00073051 | 0.00073051 | 0.00073051 | 0.0 | 0.04 Other | | 0.1453 | | | 6.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48279 ave 48279 max 48279 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48279 Ave neighs/atom = 416.198 Neighbor list builds = 130 Dangerous builds = 86 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1784507 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1784507 -128.63227 -128.63227 -123.39976 16.981123 1.787482 -388.9679 -128.63227 0 1784600 -128.63929 -128.63929 0.064460209 -2.4232166 -0.79630435 3.4129016 -128.63929 0 1784700 -128.63945 -128.63945 -0.54563303 0.15936301 -1.7529404 -0.043321756 -128.63945 0 1784800 -128.63945 -128.63945 -0.39113662 0.15277661 -0.40048482 -0.92570166 -128.63945 0 1784900 -128.63945 -128.63945 -0.60872798 -0.71139783 -0.58058479 -0.53420132 -128.63945 0 1785000 -128.63945 -128.63945 -0.063783175 0.10160757 -0.073404951 -0.21955214 -128.63945 0 1785100 -128.63945 -128.63945 0.077869575 0.079553648 0.06603948 0.088015598 -128.63945 0 1785200 -128.63945 -128.63945 -0.0040747775 -0.0016608165 -0.028451792 0.017888276 -128.63945 0 1785300 -128.63945 -128.63945 -1.4070353e-05 -1.0683284e-05 -1.3392794e-07 -3.1393848e-05 -128.63945 0 1785400 -128.63945 -128.63945 5.8100363e-06 1.4941238e-06 9.6597083e-06 6.2762769e-06 -128.63945 0 1785456 -128.63945 -128.63945 7.5235874e-07 7.0157165e-07 7.6335117e-07 7.921534e-07 -128.63945 0 Loop time of 3.19357 on 1 procs for 949 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.632268766 -128.639452259 -128.639452259 Force two-norm initial, final = 1.11423 3.92559e-09 Force max component initial, final = 1.0912 2.22231e-09 Final line search alpha, max atom move = 1 2.22231e-09 Iterations, force evaluations = 949 1898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5154 | 2.5154 | 2.5154 | 0.0 | 78.76 Neigh | 0.23936 | 0.23936 | 0.23936 | 0.0 | 7.49 Comm | 0.10996 | 0.10996 | 0.10996 | 0.0 | 3.44 Output | 0.00021958 | 0.00021958 | 0.00021958 | 0.0 | 0.01 Modify | 0.0011494 | 0.0011494 | 0.0011494 | 0.0 | 0.04 Other | | 0.3275 | | | 10.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48303 ave 48303 max 48303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48303 Ave neighs/atom = 416.405 Neighbor list builds = 123 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1785456 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1785456 -128.71413 -128.71413 -143.02012 7.9961783 1.5903647 -438.6469 -128.71413 0 1785500 -128.72277 -128.72277 -6.7654399 -4.2064765 -14.197813 -1.8920307 -128.72277 0 1785600 -128.72333 -128.72333 1.0329486 -1.5497989 -0.95196606 5.6006106 -128.72333 0 1785700 -128.72335 -128.72335 0.084053754 -0.23514048 0.80636112 -0.31905938 -128.72335 0 1785800 -128.72335 -128.72335 -0.094163429 0.1723912 -0.030073436 -0.42480805 -128.72335 0 1785900 -128.72335 -128.72335 -0.016695951 -0.024683596 -0.015900264 -0.0095039934 -128.72335 0 1786000 -128.72335 -128.72335 -0.00404641 0.00455981 -0.0073507178 -0.0093483221 -128.72335 0 1786060 -128.72335 -128.72335 -0.00010599431 0.012756936 -0.020545908 0.0074709891 -128.72335 0 Loop time of 2.06074 on 1 procs for 604 steps with 116 atoms 50.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.71412979 -128.723351356 -128.723351356 Force two-norm initial, final = 1.25507 7.43905e-05 Force max component initial, final = 1.22995 5.75809e-05 Final line search alpha, max atom move = 1 5.75809e-05 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5131 | 1.5131 | 1.5131 | 0.0 | 73.42 Neigh | 0.25028 | 0.25028 | 0.25028 | 0.0 | 12.15 Comm | 0.11444 | 0.11444 | 0.11444 | 0.0 | 5.55 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.01 Modify | 0.00070071 | 0.00070071 | 0.00070071 | 0.0 | 0.03 Other | | 0.1821 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48375 ave 48375 max 48375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48375 Ave neighs/atom = 417.026 Neighbor list builds = 129 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1786060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1786060 -128.80677 -128.80677 -156.37762 0.17316259 3.8508281 -473.15687 -128.80677 0 1786100 -128.81717 -128.81717 57.273889 63.203727 -34.848361 143.4663 -128.81717 0 1786200 -128.81775 -128.81775 -1.9165633 -5.6994315 5.8075126 -5.857771 -128.81775 0 1786300 -128.81783 -128.81783 0.14813888 0.78634752 0.18445505 -0.52638594 -128.81783 0 1786400 -128.81783 -128.81783 -0.019572835 -0.021631254 -0.036153509 -0.00093374166 -128.81783 0 1786500 -128.81783 -128.81783 -0.0099204948 -0.0013176377 -0.016832926 -0.011610921 -128.81783 0 1786600 -128.81783 -128.81783 -0.00010307061 -0.00043866074 -0.00026723745 0.00039668637 -128.81783 0 1786700 -128.81783 -128.81783 2.0569038e-05 1.2313285e-05 -6.0650274e-05 0.0001100441 -128.81783 0 1786800 -128.81783 -128.81783 -4.3255602e-08 -1.7772546e-09 9.8049371e-09 -1.3779449e-07 -128.81783 0 1786875 -128.81783 -128.81783 -1.5335664e-08 -1.9666374e-10 -2.9666853e-08 -1.6143476e-08 -128.81783 0 Loop time of 2.77917 on 1 procs for 815 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.806772723 -128.817833513 -128.817833513 Force two-norm initial, final = 1.35396 9.50986e-11 Force max component initial, final = 1.32596 8.3093e-11 Final line search alpha, max atom move = 1 8.3093e-11 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1184 | 2.1184 | 2.1184 | 0.0 | 76.22 Neigh | 0.30572 | 0.30572 | 0.30572 | 0.0 | 11.00 Comm | 0.13557 | 0.13557 | 0.13557 | 0.0 | 4.88 Output | 0.00021815 | 0.00021815 | 0.00021815 | 0.0 | 0.01 Modify | 0.016593 | 0.016593 | 0.016593 | 0.0 | 0.60 Other | | 0.2027 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48371 ave 48371 max 48371 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48371 Ave neighs/atom = 416.991 Neighbor list builds = 167 Dangerous builds = 114 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1786875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1786875 -128.90801 -128.90801 -167.52898 -14.945946 8.9302614 -496.57126 -128.90801 0 1786900 -128.91939 -128.91939 -2.8666 -7.1582099 -7.6049603 6.1633702 -128.91939 0 1787000 -128.92048 -128.92048 -1.4837358 0.46343857 -0.29363265 -4.6210132 -128.92048 0 1787100 -128.92053 -128.92053 -0.64882514 -2.0680705 -1.8294883 1.9510835 -128.92053 0 1787200 -128.92053 -128.92053 -0.085128918 0.54642948 0.24984426 -1.0516605 -128.92053 0 1787300 -128.92053 -128.92053 0.057488299 0.045423249 0.11107972 0.015961928 -128.92053 0 1787400 -128.92053 -128.92053 0.022173461 0.0037821696 -0.012612524 0.075350736 -128.92053 0 1787500 -128.92053 -128.92053 0.030462718 0.049140447 0.035069649 0.0071780584 -128.92053 0 1787600 -128.92053 -128.92053 0.00012843804 0.0018702961 -0.0018875765 0.00040259448 -128.92053 0 1787700 -128.92053 -128.92053 5.8747628e-05 4.3307373e-05 6.9660551e-05 6.327496e-05 -128.92053 0 1787800 -128.92053 -128.92053 3.0873735e-07 -1.8311036e-06 -2.0632037e-06 4.8205194e-06 -128.92053 0 1787881 -128.92053 -128.92053 -3.9400241e-09 -4.7520298e-09 -1.7847847e-09 -5.2832578e-09 -128.92053 0 Loop time of 3.38897 on 1 procs for 1006 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.908014043 -128.920533642 -128.920533642 Force two-norm initial, final = 1.42181 2.72674e-11 Force max component initial, final = 1.39074 1.47977e-11 Final line search alpha, max atom move = 1 1.47977e-11 Iterations, force evaluations = 1006 2012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4554 | 2.4554 | 2.4554 | 0.0 | 72.45 Neigh | 0.43787 | 0.43787 | 0.43787 | 0.0 | 12.92 Comm | 0.15614 | 0.15614 | 0.15614 | 0.0 | 4.61 Output | 0.0002799 | 0.0002799 | 0.0002799 | 0.0 | 0.01 Modify | 0.0012336 | 0.0012336 | 0.0012336 | 0.0 | 0.04 Other | | 0.338 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48403 ave 48403 max 48403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48403 Ave neighs/atom = 417.267 Neighbor list builds = 200 Dangerous builds = 144 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1787881 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1787881 -129.01382 -129.01382 -170.15149 -32.926171 19.044615 -496.57291 -129.01382 0 1787900 -129.02435 -129.02435 -90.075999 -50.625231 -95.993076 -123.60969 -129.02435 0 1788000 -129.02653 -129.02653 1.0634556 0.92354709 -0.36809909 2.6349188 -129.02653 0 1788100 -129.02654 -129.02654 -0.18716574 0.66116582 -2.5392279 1.3165649 -129.02654 0 1788200 -129.02654 -129.02654 0.021336614 0.26544443 -0.66525288 0.46381829 -129.02654 0 1788300 -129.02654 -129.02654 0.11913991 -0.48684437 0.37305429 0.4712098 -129.02654 0 1788400 -129.02654 -129.02654 0.040099619 0.13948706 0.23254069 -0.25172889 -129.02654 0 1788500 -129.02654 -129.02654 -0.03022213 -0.12515226 -0.063156191 0.097642061 -129.02654 0 1788596 -129.02654 -129.02654 0.00019340914 -0.00079757648 -0.0022284143 0.0036062182 -129.02654 0 Loop time of 2.48327 on 1 procs for 715 steps with 116 atoms 48.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.013815775 -129.026543452 -129.026543452 Force two-norm initial, final = 1.42516 3.22977e-05 Force max component initial, final = 1.38987 1.00945e-05 Final line search alpha, max atom move = 1 1.00945e-05 Iterations, force evaluations = 715 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9443 | 1.9443 | 1.9443 | 0.0 | 78.30 Neigh | 0.2501 | 0.2501 | 0.2501 | 0.0 | 10.07 Comm | 0.095082 | 0.095082 | 0.095082 | 0.0 | 3.83 Output | 0.00020623 | 0.00020623 | 0.00020623 | 0.0 | 0.01 Modify | 0.00087023 | 0.00087023 | 0.00087023 | 0.0 | 0.04 Other | | 0.1927 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48432 ave 48432 max 48432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48432 Ave neighs/atom = 417.517 Neighbor list builds = 150 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1788596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1788596 -129.11613 -129.11613 -162.6031 -57.125844 32.690443 -463.37389 -129.11613 0 1788600 -129.12113 -129.12113 -203.57167 187.20992 -65.300712 -732.62422 -129.12113 0 1788700 -129.12725 -129.12725 -38.145498 -54.622989 -29.554249 -30.259255 -129.12725 0 1788800 -129.12734 -129.12734 0.89497591 0.59405301 0.21077508 1.8800996 -129.12734 0 1788900 -129.12735 -129.12735 0.59995398 -0.10024537 1.0396127 0.86049464 -129.12735 0 1789000 -129.12735 -129.12735 0.035060836 -0.0060045706 0.028234406 0.082952672 -129.12735 0 1789100 -129.12735 -129.12735 0.026143116 0.03326522 0.063282814 -0.018118688 -129.12735 0 1789200 -129.12735 -129.12735 0.034025147 -0.0040719666 0.01248691 0.093660497 -129.12735 0 1789300 -129.12735 -129.12735 0.019779499 -0.33005594 0.55818414 -0.1687897 -129.12735 0 1789400 -129.12735 -129.12735 -0.0097941634 -0.016834514 -0.0086105678 -0.0039374085 -129.12735 0 1789500 -129.12735 -129.12735 -1.1336555e-05 0.00012773333 -0.00019741115 3.5668156e-05 -129.12735 0 1789600 -129.12735 -129.12735 -5.1268974e-06 -6.3405888e-06 -4.0897753e-06 -4.9503282e-06 -129.12735 0 1789700 -129.12735 -129.12735 -8.8548116e-08 -7.3811424e-08 -9.8672184e-08 -9.316074e-08 -129.12735 0 1789800 -129.12735 -129.12735 -1.8397407e-08 -1.7385506e-08 -1.330793e-08 -2.4498785e-08 -129.12735 0 1789841 -129.12735 -129.12735 1.139997e-09 1.1065e-08 1.9211679e-08 -2.6856688e-08 -129.12735 0 Loop time of 3.74428 on 1 procs for 1245 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.116134653 -129.127347241 -129.127347241 Force two-norm initial, final = 1.33896 9.93258e-11 Force max component initial, final = 1.29617 7.51331e-11 Final line search alpha, max atom move = 1 7.51331e-11 Iterations, force evaluations = 1245 2490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9968 | 2.9968 | 2.9968 | 0.0 | 80.04 Neigh | 0.27928 | 0.27928 | 0.27928 | 0.0 | 7.46 Comm | 0.087902 | 0.087902 | 0.087902 | 0.0 | 2.35 Output | 0.00034833 | 0.00034833 | 0.00034833 | 0.0 | 0.01 Modify | 0.0013449 | 0.0013449 | 0.0013449 | 0.0 | 0.04 Other | | 0.3786 | | | 10.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48484 ave 48484 max 48484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48484 Ave neighs/atom = 417.966 Neighbor list builds = 138 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1789841 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1789841 -129.20367 -129.20367 -136.58278 -82.136511 53.833171 -381.44499 -129.20367 0 1789900 -129.21109 -129.21109 -7.8780294 -5.8884935 -2.064149 -15.681446 -129.21109 0 1790000 -129.21128 -129.21128 1.4400394 2.0438907 1.0703647 1.2058628 -129.21128 0 1790100 -129.21133 -129.21133 -0.59273594 -0.69053558 -1.0445606 -0.04311163 -129.21133 0 1790200 -129.21133 -129.21133 -0.50820436 -0.53000795 -0.74917634 -0.2454288 -129.21133 0 1790300 -129.21133 -129.21133 0.5819511 0.4530523 0.55945638 0.73334462 -129.21133 0 1790400 -129.21133 -129.21133 -0.024255199 0.035716788 0.011821759 -0.12030414 -129.21133 0 1790500 -129.21133 -129.21133 0.033034125 0.08535939 0.080968355 -0.067225371 -129.21133 0 1790600 -129.21133 -129.21133 0.00088251372 -0.0017076401 0.0044836008 -0.00012841957 -129.21133 0 1790700 -129.21133 -129.21133 3.7481713e-05 0.00013613929 -5.9423125e-05 3.5728975e-05 -129.21133 0 1790800 -129.21133 -129.21133 2.9846696e-05 1.5064667e-05 3.342568e-05 4.1049742e-05 -129.21133 0 1790900 -129.21133 -129.21133 3.9686584e-09 1.1751842e-07 -1.4049038e-07 3.4877937e-08 -129.21133 0 1790978 -129.21133 -129.21133 -1.0896153e-09 1.7935441e-09 -1.3575772e-09 -3.7048127e-09 -129.21133 0 Loop time of 3.42037 on 1 procs for 1137 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.203672798 -129.211331036 -129.211331036 Force two-norm initial, final = 1.12612 3.6868e-11 Force max component initial, final = 1.06641 1.03587e-11 Final line search alpha, max atom move = 1 1.03587e-11 Iterations, force evaluations = 1137 2274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6302 | 2.6302 | 2.6302 | 0.0 | 76.90 Neigh | 0.32312 | 0.32312 | 0.32312 | 0.0 | 9.45 Comm | 0.18537 | 0.18537 | 0.18537 | 0.0 | 5.42 Output | 0.00026488 | 0.00026488 | 0.00026488 | 0.0 | 0.01 Modify | 0.0011988 | 0.0011988 | 0.0011988 | 0.0 | 0.04 Other | | 0.2802 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48524 ave 48524 max 48524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48524 Ave neighs/atom = 418.31 Neighbor list builds = 180 Dangerous builds = 125 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1790978 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1790978 -129.26329 -129.26329 -95.587945 -107.38917 78.782648 -258.15731 -129.26329 0 1791000 -129.26619 -129.26619 2.2177595 11.01873 19.437187 -23.802638 -129.26619 0 1791100 -129.26664 -129.26664 -14.658132 -7.7385537 -17.991903 -18.243939 -129.26664 0 1791200 -129.26666 -129.26666 -0.056655957 -0.034745578 -0.071823369 -0.063398923 -129.26666 0 1791300 -129.26666 -129.26666 -0.032700517 0.048261353 0.026783852 -0.17314675 -129.26666 0 1791400 -129.26666 -129.26666 -0.075933089 -0.17795749 0.018218132 -0.068059906 -129.26666 0 1791500 -129.26666 -129.26666 0.0036233437 0.010081599 0.0013045631 -0.00051613093 -129.26666 0 1791600 -129.26666 -129.26666 0.00060214608 0.011154489 0.00096334385 -0.010311394 -129.26666 0 1791700 -129.26666 -129.26666 5.1241162e-05 0.0011559287 -3.7444098e-05 -0.00096476115 -129.26666 0 1791800 -129.26666 -129.26666 2.2141155e-07 6.5984664e-08 2.834582e-07 3.1479178e-07 -129.26666 0 1791900 -129.26666 -129.26666 -3.0338437e-10 3.4688039e-10 -5.3003968e-10 -7.269938e-10 -129.26666 0 1791923 -129.26666 -129.26666 1.2046898e-09 -3.3629805e-09 5.4700605e-09 1.5069894e-09 -129.26666 0 Loop time of 2.80839 on 1 procs for 945 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.263286869 -129.266661718 -129.266661718 Force two-norm initial, final = 0.827099 2.28089e-11 Force max component initial, final = 0.72142 1.52788e-11 Final line search alpha, max atom move = 1 1.52788e-11 Iterations, force evaluations = 945 1890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.27 | 2.27 | 2.27 | 0.0 | 80.83 Neigh | 0.2446 | 0.2446 | 0.2446 | 0.0 | 8.71 Comm | 0.086975 | 0.086975 | 0.086975 | 0.0 | 3.10 Output | 0.00025821 | 0.00025821 | 0.00025821 | 0.0 | 0.01 Modify | 0.00098968 | 0.00098968 | 0.00098968 | 0.0 | 0.04 Other | | 0.2056 | | | 7.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48524 ave 48524 max 48524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48524 Ave neighs/atom = 418.31 Neighbor list builds = 132 Dangerous builds = 92 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1791923 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1791923 -129.28654 -129.28654 -38.780554 -119.92244 100.72904 -97.148264 -129.28654 0 1792000 -129.28705 -129.28705 -1.6709023 -2.5723744 -2.1188516 -0.32148086 -129.28705 0 1792100 -129.28705 -129.28705 -0.0099584688 0.008066112 0.023223244 -0.061164762 -129.28705 0 1792200 -129.28705 -129.28705 -0.040249568 -0.054930396 0.015533763 -0.081352069 -129.28705 0 1792300 -129.28705 -129.28705 0.011114975 -0.028818786 -0.058775713 0.12093942 -129.28705 0 1792400 -129.28705 -129.28705 0.00022750198 0.00077505845 0.0018819085 -0.001974461 -129.28705 0 1792500 -129.28705 -129.28705 -7.647393e-07 -9.6270923e-06 4.0997042e-06 3.2331702e-06 -129.28705 0 1792519 -129.28705 -129.28705 4.6674005e-07 2.6651348e-07 -7.4726167e-06 8.6063234e-06 -129.28705 0 Loop time of 1.75954 on 1 procs for 596 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.286538944 -129.287054989 -129.287054989 Force two-norm initial, final = 0.518291 3.20664e-08 Force max component initial, final = 0.335028 2.40441e-08 Final line search alpha, max atom move = 1 2.40441e-08 Iterations, force evaluations = 596 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3625 | 1.3625 | 1.3625 | 0.0 | 77.43 Neigh | 0.16123 | 0.16123 | 0.16123 | 0.0 | 9.16 Comm | 0.033908 | 0.033908 | 0.033908 | 0.0 | 1.93 Output | 0.00015736 | 0.00015736 | 0.00015736 | 0.0 | 0.01 Modify | 0.0006671 | 0.0006671 | 0.0006671 | 0.0 | 0.04 Other | | 0.2011 | | | 11.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48548 ave 48548 max 48548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48548 Ave neighs/atom = 418.517 Neighbor list builds = 78 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1792519 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1792519 -129.27493 -129.27493 20.406423 -117.54689 119.67312 59.093042 -129.27493 0 1792600 -129.27518 -129.27518 0.20033833 0.37139538 0.14823422 0.081385392 -129.27518 0 1792700 -129.27518 -129.27518 -0.051897418 -0.094843595 -0.049608879 -0.011239778 -129.27518 0 1792800 -129.27518 -129.27518 0.0043456627 -0.017113179 0.016206423 0.013943744 -129.27518 0 1792900 -129.27518 -129.27518 0.001336695 0.0018128646 0.0011287826 0.0010684378 -129.27518 0 1793000 -129.27518 -129.27518 -6.2904231e-06 -9.6791889e-06 -8.0603106e-06 -1.1317699e-06 -129.27518 0 1793100 -129.27518 -129.27518 -6.0924766e-08 -4.1812444e-07 -9.0369638e-08 3.2571978e-07 -129.27518 0 1793113 -129.27518 -129.27518 7.4485658e-12 1.9771535e-09 1.1791969e-09 -3.1340047e-09 -129.27518 0 Loop time of 1.67941 on 1 procs for 594 steps with 116 atoms 49.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.274929598 -129.275179047 -129.275179047 Force two-norm initial, final = 0.498217 3.3556e-11 Force max component initial, final = 0.334295 8.75435e-12 Final line search alpha, max atom move = 1 8.75435e-12 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4048 | 1.4048 | 1.4048 | 0.0 | 83.65 Neigh | 0.078981 | 0.078981 | 0.078981 | 0.0 | 4.70 Comm | 0.031271 | 0.031271 | 0.031271 | 0.0 | 1.86 Output | 0.016277 | 0.016277 | 0.016277 | 0.0 | 0.97 Modify | 0.00061488 | 0.00061488 | 0.00061488 | 0.0 | 0.04 Other | | 0.1475 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48560 ave 48560 max 48560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48560 Ave neighs/atom = 418.621 Neighbor list builds = 40 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1793113 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1793113 -129.30187 -129.30187 -48.054424 -8.6846236 -7.970741 -127.50791 -129.30187 0 1793200 -129.30268 -129.30268 -0.38104079 -5.2217702 0.31353533 3.7651125 -129.30268 0 1793300 -129.30269 -129.30269 -0.017975382 0.066662733 -0.40835719 0.28776831 -129.30269 0 1793400 -129.30269 -129.30269 0.077728119 0.20339145 -0.084437686 0.11423059 -129.30269 0 1793500 -129.30269 -129.30269 -0.073830542 -0.064001783 -0.074107849 -0.083381994 -129.30269 0 1793563 -129.30269 -129.30269 0.0053569321 0.0013619676 0.018150826 -0.0034419974 -129.30269 0 Loop time of 1.3806 on 1 procs for 450 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.301871094 -129.302687135 -129.302687135 Force two-norm initial, final = 0.366641 6.80005e-05 Force max component initial, final = 0.356202 5.06972e-05 Final line search alpha, max atom move = 1 5.06972e-05 Iterations, force evaluations = 450 900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94501 | 0.94501 | 0.94501 | 0.0 | 68.45 Neigh | 0.12976 | 0.12976 | 0.12976 | 0.0 | 9.40 Comm | 0.051472 | 0.051472 | 0.051472 | 0.0 | 3.73 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.01 Modify | 0.00048041 | 0.00048041 | 0.00048041 | 0.0 | 0.03 Other | | 0.2538 | | | 18.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48544 ave 48544 max 48544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48544 Ave neighs/atom = 418.483 Neighbor list builds = 78 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1793563 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1793563 -129.27183 -129.27183 55.275356 -114.16251 133.93285 146.05572 -129.27183 0 1793600 -129.27284 -129.27284 -11.745463 -19.024049 0.65123909 -16.863579 -129.27284 0 1793700 -129.2729 -129.2729 -0.34823982 -0.31943879 -0.7419318 0.016651123 -129.2729 0 1793800 -129.2729 -129.2729 0.013948767 -0.08402457 0.054523037 0.071347833 -129.2729 0 1793900 -129.2729 -129.2729 0.013066977 0.013145954 0.015513383 0.010541593 -129.2729 0 1794000 -129.2729 -129.2729 0.00010030306 0.00026584048 -0.00048478637 0.00051985507 -129.2729 0 1794100 -129.2729 -129.2729 3.3604316e-08 2.267445e-07 -1.4376051e-07 1.7828952e-08 -129.2729 0 1794102 -129.2729 -129.2729 3.2354713e-06 3.7459211e-06 5.4374511e-06 5.2304152e-07 -129.2729 0 Loop time of 1.6402 on 1 procs for 539 steps with 116 atoms 49.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.271832324 -129.272903008 -129.272903008 Force two-norm initial, final = 0.645465 1.85212e-08 Force max component initial, final = 0.407961 1.51868e-08 Final line search alpha, max atom move = 1 1.51868e-08 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2902 | 1.2902 | 1.2902 | 0.0 | 78.66 Neigh | 0.13192 | 0.13192 | 0.13192 | 0.0 | 8.04 Comm | 0.059846 | 0.059846 | 0.059846 | 0.0 | 3.65 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.01 Modify | 0.00059342 | 0.00059342 | 0.00059342 | 0.0 | 0.04 Other | | 0.1575 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48552 ave 48552 max 48552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48552 Ave neighs/atom = 418.552 Neighbor list builds = 90 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1794102 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1794102 -129.22836 -129.22836 83.473123 -94.687585 128.90985 216.1971 -129.22836 0 1794200 -129.23044 -129.23044 -1.7889806 -2.0910642 -3.1808547 -0.095022867 -129.23044 0 1794300 -129.23047 -129.23047 0.087835479 0.59006466 0.066176961 -0.39273518 -129.23047 0 1794400 -129.23047 -129.23047 -0.041983621 -0.20374262 -0.093114651 0.17090641 -129.23047 0 1794500 -129.23047 -129.23047 -0.026299961 0.048639573 -0.14894928 0.02140982 -129.23047 0 1794600 -129.23047 -129.23047 0.0057492104 -0.013870455 0.016970969 0.014147117 -129.23047 0 1794700 -129.23047 -129.23047 0.017662415 0.048165023 0.01629935 -0.011477129 -129.23047 0 1794800 -129.23047 -129.23047 -0.0015237914 -0.0055391654 0.00013685053 0.00083094081 -129.23047 0 1794900 -129.23047 -129.23047 -0.00072018385 0.0029451373 -0.0053359407 0.0002302519 -129.23047 0 1795000 -129.23047 -129.23047 -3.7071978e-07 1.2266125e-06 -2.2526476e-06 -8.6124138e-08 -129.23047 0 1795100 -129.23047 -129.23047 1.0772119e-08 8.3109032e-09 1.1459165e-08 1.2546288e-08 -129.23047 0 1795149 -129.23047 -129.23047 -2.0505346e-09 -2.5470016e-09 5.9596437e-10 -4.2005667e-09 -129.23047 0 Loop time of 3.02738 on 1 procs for 1047 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.228355349 -129.230469862 -129.230469862 Force two-norm initial, final = 0.763131 1.59659e-11 Force max component initial, final = 0.603967 1.17341e-11 Final line search alpha, max atom move = 1 1.17341e-11 Iterations, force evaluations = 1047 2094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4429 | 2.4429 | 2.4429 | 0.0 | 80.69 Neigh | 0.14396 | 0.14396 | 0.14396 | 0.0 | 4.76 Comm | 0.11719 | 0.11719 | 0.11719 | 0.0 | 3.87 Output | 0.00023985 | 0.00023985 | 0.00023985 | 0.0 | 0.01 Modify | 0.0011117 | 0.0011117 | 0.0011117 | 0.0 | 0.04 Other | | 0.322 | | | 10.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48528 ave 48528 max 48528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48528 Ave neighs/atom = 418.345 Neighbor list builds = 98 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1795149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1795149 -129.18279 -129.18279 86.927158 -81.413402 110.45554 231.73933 -129.18279 0 1795200 -129.18507 -129.18507 -1.4840292 0.025927197 -3.042648 -1.4353669 -129.18507 0 1795300 -129.18518 -129.18518 2.4401274 -1.74028 2.9925956 6.0680664 -129.18518 0 1795400 -129.18519 -129.18519 0.88141677 0.47167438 0.63813415 1.5344418 -129.18519 0 1795500 -129.18519 -129.18519 0.087840333 0.13126547 0.064775746 0.067479782 -129.18519 0 1795600 -129.18519 -129.18519 -0.19681703 -0.076996106 -0.22512238 -0.28833259 -129.18519 0 1795695 -129.18519 -129.18519 0.0024371284 0.00035967063 0.0012442623 0.0057074523 -129.18519 0 Loop time of 1.61967 on 1 procs for 546 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.182792857 -129.185186992 -129.185186992 Force two-norm initial, final = 0.766095 2.40104e-05 Force max component initial, final = 0.64753 1.5947e-05 Final line search alpha, max atom move = 1 1.5947e-05 Iterations, force evaluations = 546 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3161 | 1.3161 | 1.3161 | 0.0 | 81.26 Neigh | 0.090796 | 0.090796 | 0.090796 | 0.0 | 5.61 Comm | 0.071721 | 0.071721 | 0.071721 | 0.0 | 4.43 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.01 Modify | 0.00060844 | 0.00060844 | 0.00060844 | 0.0 | 0.04 Other | | 0.1403 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48488 ave 48488 max 48488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48488 Ave neighs/atom = 418 Neighbor list builds = 66 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1795695 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1795695 -129.14163 -129.14163 80.720096 -62.490202 92.00736 212.64313 -129.14163 0 1795700 -129.14264 -129.14264 -272.19281 -433.96487 -212.84643 -169.76712 -129.14264 0 1795800 -129.14362 -129.14362 1.2394878 2.6956388 3.1761233 -2.1532986 -129.14362 0 1795900 -129.14363 -129.14363 -0.028154334 0.22277843 -0.12835637 -0.17888506 -129.14363 0 1796000 -129.14363 -129.14363 -0.27922851 -0.32903591 -0.43272301 -0.075926618 -129.14363 0 1796100 -129.14363 -129.14363 -0.046342419 0.1184683 -0.28497563 0.027480075 -129.14363 0 1796200 -129.14363 -129.14363 -0.005151222 -0.01130934 -0.003860659 -0.00028366661 -129.14363 0 1796300 -129.14363 -129.14363 2.0024712e-06 0.00017422132 -3.7602645e-05 -0.00013061126 -129.14363 0 1796373 -129.14363 -129.14363 1.5929466e-05 6.3911394e-07 7.3996833e-05 -2.684755e-05 -129.14363 0 Loop time of 2.02288 on 1 procs for 678 steps with 116 atoms 49.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.141625632 -129.143629504 -129.143629504 Force two-norm initial, final = 0.683513 2.20347e-07 Force max component initial, final = 0.594313 2.06845e-07 Final line search alpha, max atom move = 1 2.06845e-07 Iterations, force evaluations = 678 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5603 | 1.5603 | 1.5603 | 0.0 | 77.13 Neigh | 0.18217 | 0.18217 | 0.18217 | 0.0 | 9.01 Comm | 0.095545 | 0.095545 | 0.095545 | 0.0 | 4.72 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.01 Modify | 0.0007 | 0.0007 | 0.0007 | 0.0 | 0.03 Other | | 0.184 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48488 ave 48488 max 48488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48488 Ave neighs/atom = 418 Neighbor list builds = 94 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1796373 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1796373 -129.10836 -129.10836 64.368002 -47.047595 68.024578 172.12702 -129.10836 0 1796400 -129.10952 -129.10952 -7.6618217 -8.2073142 0.13892767 -14.917079 -129.10952 0 1796500 -129.10968 -129.10968 -0.86029063 -2.2918541 -0.11651296 -0.17250477 -129.10968 0 1796600 -129.10969 -129.10969 0.081977624 0.24186861 -0.0063771288 0.010441395 -129.10969 0 1796700 -129.10969 -129.10969 0.038162835 0.040761783 0.020673955 0.053052768 -129.10969 0 1796800 -129.10969 -129.10969 -0.0014416765 0.016926432 0.0085377206 -0.029789182 -129.10969 0 1796900 -129.10969 -129.10969 -3.2981787e-05 -0.00091554044 0.00057498924 0.00024160584 -129.10969 0 1797000 -129.10969 -129.10969 -6.5943527e-07 2.6755969e-06 -1.9227686e-06 -2.731134e-06 -129.10969 0 1797100 -129.10969 -129.10969 -5.9446026e-09 2.4083001e-09 -4.070237e-09 -1.6171871e-08 -129.10969 0 1797145 -129.10969 -129.10969 -2.7505003e-09 -6.5091992e-09 -2.1169779e-10 -1.5306039e-09 -129.10969 0 Loop time of 2.219 on 1 procs for 772 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.10836218 -129.10968865 -129.10968865 Force two-norm initial, final = 0.544433 4.59464e-11 Force max component initial, final = 0.481182 1.82011e-11 Final line search alpha, max atom move = 1 1.82011e-11 Iterations, force evaluations = 772 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7257 | 1.7257 | 1.7257 | 0.0 | 77.77 Neigh | 0.14501 | 0.14501 | 0.14501 | 0.0 | 6.53 Comm | 0.086697 | 0.086697 | 0.086697 | 0.0 | 3.91 Output | 0.00018668 | 0.00018668 | 0.00018668 | 0.0 | 0.01 Modify | 0.00080156 | 0.00080156 | 0.00080156 | 0.0 | 0.04 Other | | 0.2606 | | | 11.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48504 ave 48504 max 48504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48504 Ave neighs/atom = 418.138 Neighbor list builds = 96 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1797145 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1797145 -129.08492 -129.08492 46.303667 -31.314863 47.488132 122.73773 -129.08492 0 1797200 -129.08556 -129.08556 -1.0210341 -0.80710808 -0.37590971 -1.8800846 -129.08556 0 1797300 -129.0856 -129.0856 0.14645992 0.11151618 0.13796808 0.18989548 -129.0856 0 1797400 -129.0856 -129.0856 -0.14162679 -0.23109167 -0.054871064 -0.13891763 -129.0856 0 1797500 -129.0856 -129.0856 -0.0070188908 -0.070544808 0.1205274 -0.071039268 -129.0856 0 1797600 -129.0856 -129.0856 0.037854889 0.067242712 0.026247487 0.020074469 -129.0856 0 1797700 -129.0856 -129.0856 -0.012280019 -0.0022032862 0.0060037919 -0.040640562 -129.0856 0 1797800 -129.0856 -129.0856 0.0096097761 0.0041588226 -0.0073900703 0.032060576 -129.0856 0 1797900 -129.0856 -129.0856 -0.0004705344 -0.0049046229 -0.0028820221 0.0063750417 -129.0856 0 1798000 -129.0856 -129.0856 4.6237455e-07 -0.00027406365 4.1152857e-05 0.00023429792 -129.0856 0 1798100 -129.0856 -129.0856 4.5482416e-06 0.00014753631 0.00012439953 -0.00025829111 -129.0856 0 1798185 -129.0856 -129.0856 -1.0054849e-05 -0.00028246297 0.00061002478 -0.00035772635 -129.0856 0 Loop time of 2.9896 on 1 procs for 1040 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.0849226 -129.085596335 -129.085596335 Force two-norm initial, final = 0.385682 2.17363e-06 Force max component initial, final = 0.343176 1.70582e-06 Final line search alpha, max atom move = 1 1.70582e-06 Iterations, force evaluations = 1040 2080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3702 | 2.3702 | 2.3702 | 0.0 | 79.28 Neigh | 0.16355 | 0.16355 | 0.16355 | 0.0 | 5.47 Comm | 0.12782 | 0.12782 | 0.12782 | 0.0 | 4.28 Output | 0.0002327 | 0.0002327 | 0.0002327 | 0.0 | 0.01 Modify | 0.0011239 | 0.0011239 | 0.0011239 | 0.0 | 0.04 Other | | 0.3267 | | | 10.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48544 ave 48544 max 48544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48544 Ave neighs/atom = 418.483 Neighbor list builds = 74 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1798185 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1798185 -129.07238 -129.07238 25.388436 -15.9231 24.977403 67.111004 -129.07238 0 1798200 -129.07254 -129.07254 -1.7281378 4.1377009 -5.4124161 -3.9096983 -129.07254 0 1798300 -129.07258 -129.07258 -0.21361324 -0.32158414 -0.19013332 -0.12912227 -129.07258 0 1798400 -129.07258 -129.07258 -0.015703529 0.27401091 0.33951895 -0.66064045 -129.07258 0 1798500 -129.07258 -129.07258 -0.057730732 -0.1705519 0.24673527 -0.24937556 -129.07258 0 1798600 -129.07258 -129.07258 -0.0095940995 0.033999371 -0.027665805 -0.035115864 -129.07258 0 1798700 -129.07258 -129.07258 0.028083761 0.019983859 0.046143595 0.018123828 -129.07258 0 1798800 -129.07258 -129.07258 -0.0045796884 0.040864373 -0.068207305 0.013603868 -129.07258 0 1798900 -129.07258 -129.07258 -6.1019409e-05 0.0025052399 -0.00089146901 -0.0017968291 -129.07258 0 1799000 -129.07258 -129.07258 8.7648999e-06 1.5988567e-05 2.9835557e-06 7.3225772e-06 -129.07258 0 1799100 -129.07258 -129.07258 -4.1421303e-09 -9.2295358e-08 1.0068562e-07 -2.0816649e-08 -129.07258 0 1799155 -129.07258 -129.07258 -4.2568922e-10 -1.0516956e-09 -1.4250834e-09 1.1997113e-09 -129.07258 0 Loop time of 2.76226 on 1 procs for 970 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.072377545 -129.072579122 -129.072579122 Force two-norm initial, final = 0.209173 1.92042e-11 Force max component initial, final = 0.187668 3.98533e-12 Final line search alpha, max atom move = 1 3.98533e-12 Iterations, force evaluations = 970 1940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2185 | 2.2185 | 2.2185 | 0.0 | 80.31 Neigh | 0.060477 | 0.060477 | 0.060477 | 0.0 | 2.19 Comm | 0.13533 | 0.13533 | 0.13533 | 0.0 | 4.90 Output | 0.00025439 | 0.00025439 | 0.00025439 | 0.0 | 0.01 Modify | 0.013289 | 0.013289 | 0.013289 | 0.0 | 0.48 Other | | 0.3344 | | | 12.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48560 ave 48560 max 48560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48560 Ave neighs/atom = 418.621 Neighbor list builds = 50 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1799155 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1799155 -129.07098 -129.07098 2.4884855 -3.5034906 2.797916 8.171031 -129.07098 0 1799200 -129.07099 -129.07099 -0.30473205 -0.046950703 -0.66670309 -0.20054236 -129.07099 0 1799300 -129.07099 -129.07099 -0.0016834737 0.064670714 -0.095394943 0.025673807 -129.07099 0 1799400 -129.07099 -129.07099 0.03052216 0.049904477 0.03572376 0.0059382425 -129.07099 0 1799500 -129.07099 -129.07099 0.0083925937 0.027258682 0.030731268 -0.032812169 -129.07099 0 1799600 -129.07099 -129.07099 -0.00012199068 -0.00012831828 -0.0002478222 1.0168455e-05 -129.07099 0 1799700 -129.07099 -129.07099 -1.5555865e-08 1.3478256e-08 4.6972791e-07 -5.2987376e-07 -129.07099 0 1799770 -129.07099 -129.07099 -5.0791532e-09 -1.4890657e-08 -5.5572541e-08 5.5225739e-08 -129.07099 0 Loop time of 1.69572 on 1 procs for 615 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.07098272 -129.070986167 -129.070986167 Force two-norm initial, final = 0.0266281 2.72857e-10 Force max component initial, final = 0.022851 1.55415e-10 Final line search alpha, max atom move = 1 1.55415e-10 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4056 | 1.4056 | 1.4056 | 0.0 | 82.89 Neigh | 0.0052605 | 0.0052605 | 0.0052605 | 0.0 | 0.31 Comm | 0.068094 | 0.068094 | 0.068094 | 0.0 | 4.02 Output | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.01 Modify | 0.00064707 | 0.00064707 | 0.00064707 | 0.0 | 0.04 Other | | 0.216 | | | 12.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48560 ave 48560 max 48560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48560 Ave neighs/atom = 418.621 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1799770 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1799770 -129.08078 -129.08078 -18.922939 10.369848 -17.733636 -49.405029 -129.08078 0 1799800 -129.08087 -129.08087 -2.9531881 1.8613772 -8.1584714 -2.5624701 -129.08087 0 1799900 -129.08088 -129.08088 -0.89791003 0.26146356 -1.2438781 -1.7113156 -129.08088 0 1800000 -129.08088 -129.08088 -0.11910252 -0.37553765 -0.04034634 0.058576429 -129.08088 0 1800100 -129.08088 -129.08088 -0.16271273 -0.20040794 0.086202301 -0.37393256 -129.08088 0 1800200 -129.08088 -129.08088 -0.0068557634 -0.0043084782 -0.0062470191 -0.010011793 -129.08088 0 1800300 -129.08088 -129.08088 -0.00015812869 0.00022822768 -0.00030789149 -0.00039472225 -129.08088 0 1800400 -129.08088 -129.08088 6.9801227e-05 0.00025642349 -0.00025037606 0.00020335626 -129.08088 0 1800500 -129.08088 -129.08088 -3.5566828e-06 -2.8621119e-06 -3.8284413e-06 -3.9794952e-06 -129.08088 0 1800590 -129.08088 -129.08088 -1.2661982e-09 -3.7222858e-09 -2.182351e-09 2.1060424e-09 -129.08088 0 Loop time of 2.31321 on 1 procs for 820 steps with 116 atoms 49.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.080775241 -129.080883457 -129.080883457 Force two-norm initial, final = 0.152456 1.60765e-11 Force max component initial, final = 0.138167 1.04091e-11 Final line search alpha, max atom move = 1 1.04091e-11 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8706 | 1.8706 | 1.8706 | 0.0 | 80.86 Neigh | 0.061628 | 0.061628 | 0.061628 | 0.0 | 2.66 Comm | 0.14478 | 0.14478 | 0.14478 | 0.0 | 6.26 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.01 Modify | 0.00086212 | 0.00086212 | 0.00086212 | 0.0 | 0.04 Other | | 0.2352 | | | 10.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48624 ave 48624 max 48624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48624 Ave neighs/atom = 419.172 Neighbor list builds = 46 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1800590 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1800590 -129.10149 -129.10149 -36.934911 27.385386 -37.135232 -101.05489 -129.10149 0 1800600 -129.10182 -129.10182 -4.3618852 15.834452 9.5466412 -38.466749 -129.10182 0 1800700 -129.10197 -129.10197 0.33641797 0.45860781 -0.41989012 0.97053622 -129.10197 0 1800800 -129.10198 -129.10198 -1.0957054 -1.313361 -0.19138199 -1.7823732 -129.10198 0 1800900 -129.10198 -129.10198 0.15719239 0.43301193 -0.1491791 0.18774435 -129.10198 0 1801000 -129.10198 -129.10198 -0.1613468 -0.072979073 -0.15921199 -0.25184933 -129.10198 0 1801100 -129.10198 -129.10198 -0.025690435 -0.037687926 -0.0071819636 -0.032201415 -129.10198 0 1801200 -129.10198 -129.10198 -0.013257533 -0.012179169 -0.010104404 -0.017489025 -129.10198 0 1801300 -129.10198 -129.10198 -0.004692833 -0.004586666 -0.0048146736 -0.0046771594 -129.10198 0 1801400 -129.10198 -129.10198 -0.00026482464 -0.00046007091 -0.00022423002 -0.000110173 -129.10198 0 1801500 -129.10198 -129.10198 -5.10389e-07 -1.0115049e-06 2.5600507e-07 -7.7566717e-07 -129.10198 0 1801600 -129.10198 -129.10198 2.7481718e-09 1.7358355e-08 -1.2250105e-08 3.1362655e-09 -129.10198 0 1801651 -129.10198 -129.10198 3.3399294e-11 -2.7234511e-10 3.8318426e-11 3.3422457e-10 -129.10198 0 Loop time of 3.0703 on 1 procs for 1061 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.10149377 -129.101976643 -129.101976643 Force two-norm initial, final = 0.316735 3.01694e-12 Force max component initial, final = 0.282596 9.34663e-13 Final line search alpha, max atom move = 1 9.34663e-13 Iterations, force evaluations = 1061 2122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4186 | 2.4186 | 2.4186 | 0.0 | 78.78 Neigh | 0.17299 | 0.17299 | 0.17299 | 0.0 | 5.63 Comm | 0.19183 | 0.19183 | 0.19183 | 0.0 | 6.25 Output | 0.00025582 | 0.00025582 | 0.00025582 | 0.0 | 0.01 Modify | 0.0011463 | 0.0011463 | 0.0011463 | 0.0 | 0.04 Other | | 0.2854 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48613 ave 48613 max 48613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48613 Ave neighs/atom = 419.078 Neighbor list builds = 82 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1801651 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1801651 -129.13236 -129.13236 -55.768928 39.680932 -57.395942 -149.59177 -129.13236 0 1801700 -129.13338 -129.13338 7.9600062 20.372697 11.168141 -7.6608193 -129.13338 0 1801800 -129.13343 -129.13343 -1.1048971 -4.4467593 1.1680506 -0.035982718 -129.13343 0 1801900 -129.13343 -129.13343 -0.29307845 -0.1954024 -0.34834662 -0.33548633 -129.13343 0 1802000 -129.13343 -129.13343 -0.22560749 -0.1382115 -0.28256175 -0.25604921 -129.13343 0 1802100 -129.13343 -129.13343 -0.00015799538 -0.0020641877 0.0074418148 -0.0058516133 -129.13343 0 1802200 -129.13343 -129.13343 2.0532378e-05 9.5072164e-05 -2.6854097e-06 -3.0789619e-05 -129.13343 0 1802263 -129.13343 -129.13343 -4.3415989e-06 -1.9257815e-05 5.2488967e-05 -4.6255948e-05 -129.13343 0 Loop time of 1.82717 on 1 procs for 612 steps with 116 atoms 48.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.132359906 -129.133429129 -129.133429129 Force two-norm initial, final = 0.470466 2.18781e-07 Force max component initial, final = 0.41828 1.46747e-07 Final line search alpha, max atom move = 1 1.46747e-07 Iterations, force evaluations = 612 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3863 | 1.3863 | 1.3863 | 0.0 | 75.87 Neigh | 0.17632 | 0.17632 | 0.17632 | 0.0 | 9.65 Comm | 0.11631 | 0.11631 | 0.11631 | 0.0 | 6.37 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.01 Modify | 0.00066209 | 0.00066209 | 0.00066209 | 0.0 | 0.04 Other | | 0.1474 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48605 ave 48605 max 48605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48605 Ave neighs/atom = 419.009 Neighbor list builds = 84 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1802263 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1802263 -129.17166 -129.17166 -69.383786 53.691298 -75.968413 -185.87424 -129.17166 0 1802300 -129.17322 -129.17322 -50.223787 -40.711278 -72.246702 -37.71338 -129.17322 0 1802400 -129.17336 -129.17336 0.18933196 0.17889177 0.20145188 0.18765221 -129.17336 0 1802500 -129.17337 -129.17337 -0.039785914 -0.12554626 -0.020103714 0.026292233 -129.17337 0 1802600 -129.17337 -129.17337 0.13066386 0.24403818 0.16108927 -0.013135872 -129.17337 0 1802700 -129.17337 -129.17337 0.015874884 -0.042958964 -0.069108459 0.15969207 -129.17337 0 1802800 -129.17337 -129.17337 0.0081910202 -0.05936432 0.072451803 0.011485578 -129.17337 0 1802900 -129.17337 -129.17337 -0.037329025 -0.028702221 -0.02299179 -0.060293063 -129.17337 0 1803000 -129.17337 -129.17337 -0.0011670115 -0.0016460398 -0.00081698766 -0.0010380069 -129.17337 0 1803100 -129.17337 -129.17337 -2.5110232e-06 1.5764096e-06 -5.9294291e-06 -3.1800503e-06 -129.17337 0 1803200 -129.17337 -129.17337 -1.0086507e-08 -1.0678081e-08 -1.2239501e-08 -7.3419375e-09 -129.17337 0 1803215 -129.17337 -129.17337 3.3824402e-09 3.1173451e-09 3.0453373e-09 3.9846382e-09 -129.17337 0 Loop time of 2.85823 on 1 procs for 952 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.171663807 -129.173367934 -129.173367934 Force two-norm initial, final = 0.592305 3.24232e-11 Force max component initial, final = 0.519643 1.11402e-11 Final line search alpha, max atom move = 1 1.11402e-11 Iterations, force evaluations = 952 1904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0771 | 2.0771 | 2.0771 | 0.0 | 72.67 Neigh | 0.27227 | 0.27227 | 0.27227 | 0.0 | 9.53 Comm | 0.15809 | 0.15809 | 0.15809 | 0.0 | 5.53 Output | 0.00027299 | 0.00027299 | 0.00027299 | 0.0 | 0.01 Modify | 0.0010102 | 0.0010102 | 0.0010102 | 0.0 | 0.04 Other | | 0.3495 | | | 12.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48573 ave 48573 max 48573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48573 Ave neighs/atom = 418.733 Neighbor list builds = 117 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1803215 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1803215 -129.21627 -129.21627 -78.805083 68.436779 -94.20157 -210.65046 -129.21627 0 1803300 -129.2184 -129.2184 5.6012125 21.519283 -1.7539366 -2.9617086 -129.2184 0 1803400 -129.21844 -129.21844 0.13860336 0.087705648 0.28559932 0.042505107 -129.21844 0 1803500 -129.21845 -129.21845 0.090976258 0.14474844 0.08957094 0.038609392 -129.21845 0 1803600 -129.21845 -129.21845 0.039446137 0.025768663 -0.0084877102 0.10105746 -129.21845 0 1803700 -129.21845 -129.21845 0.096024436 0.0011486368 -0.14318081 0.43010549 -129.21845 0 1803799 -129.21845 -129.21845 0.0044164511 -0.026517624 0.023639054 0.016127923 -129.21845 0 Loop time of 1.79837 on 1 procs for 584 steps with 116 atoms 49.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.216265836 -129.218445298 -129.218445298 Force two-norm initial, final = 0.684961 0.000110829 Force max component initial, final = 0.588787 7.40914e-05 Final line search alpha, max atom move = 1 7.40914e-05 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3437 | 1.3437 | 1.3437 | 0.0 | 74.72 Neigh | 0.16905 | 0.16905 | 0.16905 | 0.0 | 9.40 Comm | 0.094999 | 0.094999 | 0.094999 | 0.0 | 5.28 Output | 0.00012565 | 0.00012565 | 0.00012565 | 0.0 | 0.01 Modify | 0.01633 | 0.01633 | 0.01633 | 0.0 | 0.91 Other | | 0.1741 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48581 ave 48581 max 48581 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48581 Ave neighs/atom = 418.802 Neighbor list builds = 110 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1803799 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1803799 -129.26087 -129.26087 -77.56887 84.218735 -110.39073 -206.53461 -129.26087 0 1803800 -129.261 -129.261 40.260859 86.455576 17.591164 16.735836 -129.261 0 1803900 -129.26298 -129.26298 2.2459809 8.1899269 -0.7636764 -0.68830773 -129.26298 0 1804000 -129.263 -129.263 -0.75195374 -0.25629707 -1.5180422 -0.48152193 -129.263 0 1804100 -129.263 -129.263 0.1459641 0.16923182 0.23506093 0.033599557 -129.263 0 1804200 -129.263 -129.263 -0.08965346 -0.27719669 -0.052657275 0.06089359 -129.263 0 1804300 -129.263 -129.263 -0.098957894 0.0067654228 -0.16092422 -0.14271488 -129.263 0 1804400 -129.263 -129.263 -0.025342166 0.0031214177 -0.024461599 -0.054686315 -129.263 0 1804500 -129.263 -129.263 0.003239628 -0.010743284 0.020440423 2.1744923e-05 -129.263 0 1804600 -129.263 -129.263 -0.0092209982 -0.018953311 0.0012271102 -0.0099367939 -129.263 0 1804602 -129.263 -129.263 -0.0052573623 -0.0064665802 0.0074637032 -0.01676921 -129.263 0 Loop time of 2.49211 on 1 procs for 803 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.260868167 -129.263004666 -129.263004666 Force two-norm initial, final = 0.706963 5.4778e-05 Force max component initial, final = 0.577148 4.68633e-05 Final line search alpha, max atom move = 1 4.68633e-05 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9735 | 1.9735 | 1.9735 | 0.0 | 79.19 Neigh | 0.18335 | 0.18335 | 0.18335 | 0.0 | 7.36 Comm | 0.064367 | 0.064367 | 0.064367 | 0.0 | 2.58 Output | 0.00022531 | 0.00022531 | 0.00022531 | 0.0 | 0.01 Modify | 0.00085592 | 0.00085592 | 0.00085592 | 0.0 | 0.03 Other | | 0.2698 | | | 10.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48621 ave 48621 max 48621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48621 Ave neighs/atom = 419.147 Neighbor list builds = 120 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1804602 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1804602 -129.29677 -129.29677 -60.022594 102.32646 -121.90618 -160.48806 -129.29677 0 1804700 -129.29813 -129.29813 -0.0056157737 -0.95654816 0.51549289 0.42420795 -129.29813 0 1804800 -129.29814 -129.29814 -0.93252822 -0.95166575 -0.88045487 -0.96546402 -129.29814 0 1804900 -129.29814 -129.29814 -0.0093386745 0.11501102 -0.010748327 -0.13227872 -129.29814 0 1805000 -129.29814 -129.29814 -3.5191584e-05 -5.0948567e-05 8.9851121e-06 -6.3611297e-05 -129.29814 0 1805100 -129.29814 -129.29814 -7.3887952e-05 -0.00011547874 -0.00021643223 0.00011024712 -129.29814 0 1805200 -129.29814 -129.29814 -3.8543625e-08 -3.2085726e-08 -3.4362619e-08 -4.9182531e-08 -129.29814 0 1805300 -129.29814 -129.29814 -5.050735e-08 -6.5875254e-08 -3.7103546e-09 -8.1936441e-08 -129.29814 0 1805389 -129.29814 -129.29814 5.0432931e-10 6.6018228e-09 -9.415027e-09 4.3261921e-09 -129.29814 0 Loop time of 2.3941 on 1 procs for 787 steps with 116 atoms 49.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.296772125 -129.298139411 -129.298139411 Force two-norm initial, final = 0.639519 3.46345e-11 Force max component initial, final = 0.448373 2.63044e-11 Final line search alpha, max atom move = 1 2.63044e-11 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.932 | 1.932 | 1.932 | 0.0 | 80.70 Neigh | 0.16755 | 0.16755 | 0.16755 | 0.0 | 7.00 Comm | 0.076702 | 0.076702 | 0.076702 | 0.0 | 3.20 Output | 0.00019813 | 0.00019813 | 0.00019813 | 0.0 | 0.01 Modify | 0.00083566 | 0.00083566 | 0.00083566 | 0.0 | 0.03 Other | | 0.2168 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48613 ave 48613 max 48613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48613 Ave neighs/atom = 419.078 Neighbor list builds = 98 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1805389 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1805389 -129.3122 -129.3122 -24.478721 119.12178 -125.57586 -66.98208 -129.3122 0 1805400 -129.31244 -129.31244 -16.5129 -4.6041434 -27.626794 -17.307763 -129.31244 0 1805500 -129.31251 -129.31251 0.70029159 2.8918535 -0.31933247 -0.47164627 -129.31251 0 1805600 -129.31251 -129.31251 0.2817446 0.54805331 -0.18269842 0.4798789 -129.31251 0 1805700 -129.31251 -129.31251 0.027545683 0.041866383 0.0048677848 0.035902883 -129.31251 0 1805800 -129.31251 -129.31251 0.00048452603 8.1523826e-05 0.00080285965 0.00056919462 -129.31251 0 1805900 -129.31251 -129.31251 7.1173463e-05 7.4452479e-05 7.450923e-05 6.455868e-05 -129.31251 0 1806000 -129.31251 -129.31251 1.1711557e-07 1.5968626e-07 1.5717307e-07 3.448738e-08 -129.31251 0 1806097 -129.31251 -129.31251 9.7914693e-10 9.2242533e-10 1.0311261e-09 9.8388938e-10 -129.31251 0 Loop time of 2.16032 on 1 procs for 708 steps with 116 atoms 49.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.312200568 -129.312512748 -129.312512748 Force two-norm initial, final = 0.520168 5.79519e-12 Force max component initial, final = 0.350775 2.88079e-12 Final line search alpha, max atom move = 1 2.88079e-12 Iterations, force evaluations = 708 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7161 | 1.7161 | 1.7161 | 0.0 | 79.44 Neigh | 0.13443 | 0.13443 | 0.13443 | 0.0 | 6.22 Comm | 0.11584 | 0.11584 | 0.11584 | 0.0 | 5.36 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.01 Modify | 0.00080943 | 0.00080943 | 0.00080943 | 0.0 | 0.04 Other | | 0.193 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48613 ave 48613 max 48613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48613 Ave neighs/atom = 419.078 Neighbor list builds = 66 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1806097 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1806097 -129.29519 -129.29519 30.54188 129.48854 -118.72233 80.859425 -129.29519 0 1806100 -129.2953 -129.2953 -8.8404156 -37.366746 -11.820476 22.665975 -129.2953 0 1806200 -129.29558 -129.29558 1.2666547 4.9182781 -0.39255042 -0.72576369 -129.29558 0 1806300 -129.29559 -129.29559 -0.085560614 -0.24074431 -0.13698229 0.12104475 -129.29559 0 1806400 -129.29559 -129.29559 0.01671234 0.034639606 -0.0037503685 0.019247784 -129.29559 0 1806500 -129.29559 -129.29559 0.0016339055 0.0052372531 -0.0001672497 -0.00016828689 -129.29559 0 1806560 -129.29559 -129.29559 4.0871771e-06 1.2216728e-05 1.0866276e-05 -1.0821474e-05 -129.29559 0 Loop time of 1.46914 on 1 procs for 463 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.295192052 -129.29558728 -129.29558728 Force two-norm initial, final = 0.542608 4.86412e-07 Force max component initial, final = 0.361681 9.86685e-08 Final line search alpha, max atom move = 1 9.86685e-08 Iterations, force evaluations = 463 926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1707 | 1.1707 | 1.1707 | 0.0 | 79.69 Neigh | 0.17216 | 0.17216 | 0.17216 | 0.0 | 11.72 Comm | 0.029217 | 0.029217 | 0.029217 | 0.0 | 1.99 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.01 Modify | 0.0005331 | 0.0005331 | 0.0005331 | 0.0 | 0.04 Other | | 0.09639 | | | 6.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48613 ave 48613 max 48613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48613 Ave neighs/atom = 419.078 Neighbor list builds = 96 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1806560 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1806560 -129.23991 -129.23991 97.770775 129.24287 -100.53631 264.60577 -129.23991 0 1806600 -129.24293 -129.24293 -0.72966898 -1.441434 -7.0879277 6.3403547 -129.24293 0 1806700 -129.2431 -129.2431 -9.0239031 -8.8518191 -7.5536568 -10.666233 -129.2431 0 1806800 -129.24311 -129.24311 -0.56874818 -0.64644678 -0.67102709 -0.38877066 -129.24311 0 1806900 -129.24311 -129.24311 0.11934988 0.60921715 0.4129071 -0.66407461 -129.24311 0 1807000 -129.24311 -129.24311 -0.055323508 -0.11719483 -0.088974711 0.040199016 -129.24311 0 1807100 -129.24311 -129.24311 0.014447029 -0.003895196 -0.012198665 0.059434947 -129.24311 0 1807200 -129.24311 -129.24311 0.014789326 -0.00046929051 0.0075200822 0.037317187 -129.24311 0 1807300 -129.24311 -129.24311 -0.00033321434 0.00058498949 -0.0058210573 0.0042364248 -129.24311 0 1807400 -129.24311 -129.24311 -4.6770772e-06 -1.7845684e-05 -3.3218813e-05 3.7033266e-05 -129.24311 0 1807500 -129.24311 -129.24311 4.9325588e-06 -9.3037419e-06 1.2768614e-05 1.1332804e-05 -129.24311 0 1807600 -129.24311 -129.24311 -4.6954614e-09 -4.2655664e-09 -5.4169949e-09 -4.4038229e-09 -129.24311 0 1807604 -129.24311 -129.24311 4.4799681e-09 1.0978416e-08 6.5448376e-09 -4.083349e-09 -129.24311 0 Loop time of 3.10487 on 1 procs for 1044 steps with 116 atoms 49.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.239906831 -129.243110886 -129.243110886 Force two-norm initial, final = 0.885233 5.12533e-11 Force max component initial, final = 0.739142 3.06703e-11 Final line search alpha, max atom move = 1 3.06703e-11 Iterations, force evaluations = 1044 2088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5378 | 2.5378 | 2.5378 | 0.0 | 81.74 Neigh | 0.20248 | 0.20248 | 0.20248 | 0.0 | 6.52 Comm | 0.13457 | 0.13457 | 0.13457 | 0.0 | 4.33 Output | 0.00027823 | 0.00027823 | 0.00027823 | 0.0 | 0.01 Modify | 0.0011327 | 0.0011327 | 0.0011327 | 0.0 | 0.04 Other | | 0.2286 | | | 7.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48613 ave 48613 max 48613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48613 Ave neighs/atom = 419.078 Neighbor list builds = 112 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1807604 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1807604 -129.15185 -129.15185 161.6146 114.29811 -75.633893 446.17958 -129.15185 0 1807700 -129.16002 -129.16002 -2.5855607 -9.94762 4.7807606 -2.5898227 -129.16002 0 1807800 -129.16017 -129.16017 -0.5950726 -1.8409595 1.8960672 -1.8403254 -129.16017 0 1807900 -129.16017 -129.16017 0.033311365 -0.0044463652 0.31608759 -0.21170714 -129.16017 0 1808000 -129.16017 -129.16017 0.0088676577 0.01408928 0.040014086 -0.027500393 -129.16017 0 1808100 -129.16017 -129.16017 -0.036571829 0.022356485 -0.14139798 0.0093260119 -129.16017 0 1808200 -129.16017 -129.16017 -0.018833376 -0.031217423 -0.0087062363 -0.016576469 -129.16017 0 1808300 -129.16017 -129.16017 -0.0044096316 -0.0016501666 -0.0056128466 -0.0059658818 -129.16017 0 1808400 -129.16017 -129.16017 -0.00047240587 -0.015196054 0.0081897753 0.0055890607 -129.16017 0 1808500 -129.16017 -129.16017 -7.2538203e-06 -1.8736546e-05 2.4600139e-05 -2.7625054e-05 -129.16017 0 1808519 -129.16017 -129.16017 -8.95748e-05 -0.0001075526 -0.00017146632 1.0294521e-05 -129.16017 0 Loop time of 2.81519 on 1 procs for 915 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.151853163 -129.160170887 -129.160170887 Force two-norm initial, final = 1.3335 5.69562e-07 Force max component initial, final = 1.24666 4.79358e-07 Final line search alpha, max atom move = 1 4.79358e-07 Iterations, force evaluations = 915 1830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2052 | 2.2052 | 2.2052 | 0.0 | 78.33 Neigh | 0.22713 | 0.22713 | 0.22713 | 0.0 | 8.07 Comm | 0.090834 | 0.090834 | 0.090834 | 0.0 | 3.23 Output | 0.00021434 | 0.00021434 | 0.00021434 | 0.0 | 0.01 Modify | 0.0010989 | 0.0010989 | 0.0010989 | 0.0 | 0.04 Other | | 0.2907 | | | 10.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48573 ave 48573 max 48573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48573 Ave neighs/atom = 418.733 Neighbor list builds = 117 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1808519 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1808519 -129.0452 -129.0452 203.91742 86.616516 -51.386894 576.52265 -129.0452 0 1808600 -129.05818 -129.05818 -0.48632147 7.8760572 -6.9608057 -2.3742159 -129.05818 0 1808700 -129.05832 -129.05832 0.66682509 0.10588397 1.9561079 -0.061516581 -129.05832 0 1808800 -129.05833 -129.05833 0.14080964 -0.817934 1.0751383 0.16522464 -129.05833 0 1808900 -129.05833 -129.05833 0.11227271 0.082941126 0.23211323 0.021763762 -129.05833 0 1809000 -129.05833 -129.05833 0.016363176 0.055807709 0.047301403 -0.054019583 -129.05833 0 1809100 -129.05833 -129.05833 0.013085338 0.064962747 0.027082388 -0.05278912 -129.05833 0 1809200 -129.05833 -129.05833 0.012569826 0.0063536779 -0.0027035389 0.034059339 -129.05833 0 1809300 -129.05833 -129.05833 0.0048373495 -0.014733526 0.0060072751 0.023238299 -129.05833 0 1809400 -129.05833 -129.05833 0.00216805 -0.0012402216 0.0046275634 0.0031168081 -129.05833 0 1809500 -129.05833 -129.05833 5.8068619e-05 -0.00014170098 3.9001217e-05 0.00027690561 -129.05833 0 1809551 -129.05833 -129.05833 -0.001480476 0.00024793836 -0.0014634331 -0.0032259331 -129.05833 0 Loop time of 3.19205 on 1 procs for 1032 steps with 116 atoms 49.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.045199381 -129.058333507 -129.058333507 Force two-norm initial, final = 1.67409 1.00393e-05 Force max component initial, final = 1.61153 9.01621e-06 Final line search alpha, max atom move = 1 9.01621e-06 Iterations, force evaluations = 1032 2064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5225 | 2.5225 | 2.5225 | 0.0 | 79.02 Neigh | 0.35457 | 0.35457 | 0.35457 | 0.0 | 11.11 Comm | 0.07387 | 0.07387 | 0.07387 | 0.0 | 2.31 Output | 0.00026774 | 0.00026774 | 0.00026774 | 0.0 | 0.01 Modify | 0.001117 | 0.001117 | 0.001117 | 0.0 | 0.03 Other | | 0.2397 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48565 ave 48565 max 48565 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48565 Ave neighs/atom = 418.664 Neighbor list builds = 170 Dangerous builds = 109 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1809551 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1809551 -128.93418 -128.93418 221.78769 56.801972 -31.505995 640.06708 -128.93418 0 1809600 -128.94885 -128.94885 -115.55812 -192.79748 -106.85033 -47.026535 -128.94885 0 1809700 -128.94968 -128.94968 -2.0239639 0.75098012 -0.5529369 -6.2699349 -128.94968 0 1809800 -128.94973 -128.94973 1.7883366 1.0362256 2.6014761 1.727308 -128.94973 0 1809900 -128.94973 -128.94973 0.57749686 0.31356282 1.5602922 -0.14136445 -128.94973 0 1810000 -128.94973 -128.94973 0.096925288 0.29828736 0.56153797 -0.56904946 -128.94973 0 1810100 -128.94973 -128.94973 -0.00082568089 -0.019598056 0.0066561424 0.010464871 -128.94973 0 1810200 -128.94973 -128.94973 -0.0017755206 0.0059629301 0.0056007791 -0.016890271 -128.94973 0 1810300 -128.94973 -128.94973 -0.00081739452 0.015727664 -0.011474713 -0.0067051348 -128.94973 0 1810400 -128.94973 -128.94973 -0.00038082509 -0.00069603639 -0.00020551044 -0.00024092842 -128.94973 0 1810500 -128.94973 -128.94973 2.3185401e-06 3.1911138e-06 2.7619855e-06 1.0025209e-06 -128.94973 0 1810600 -128.94973 -128.94973 -7.0596015e-09 -1.5038783e-08 -5.6982091e-09 -4.4181252e-10 -128.94973 0 1810700 -128.94973 -128.94973 1.5497599e-09 -1.121861e-08 8.8935234e-09 6.9743659e-09 -128.94973 0 1810776 -128.94973 -128.94973 -1.2123267e-09 -2.2546105e-09 -3.9375624e-10 -9.8861334e-10 -128.94973 0 Loop time of 3.64987 on 1 procs for 1225 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.934175334 -128.949729237 -128.949729237 Force two-norm initial, final = 1.84103 7.68544e-12 Force max component initial, final = 1.79013 6.31019e-12 Final line search alpha, max atom move = 1 6.31019e-12 Iterations, force evaluations = 1225 2450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8991 | 2.8991 | 2.8991 | 0.0 | 79.43 Neigh | 0.31246 | 0.31246 | 0.31246 | 0.0 | 8.56 Comm | 0.11927 | 0.11927 | 0.11927 | 0.0 | 3.27 Output | 0.00028658 | 0.00028658 | 0.00028658 | 0.0 | 0.01 Modify | 0.0013068 | 0.0013068 | 0.0013068 | 0.0 | 0.04 Other | | 0.3174 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48501 ave 48501 max 48501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48501 Ave neighs/atom = 418.112 Neighbor list builds = 150 Dangerous builds = 92 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1810776 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1810776 -128.82795 -128.82795 218.29923 25.394579 -17.595354 647.09846 -128.82795 0 1810800 -128.84202 -128.84202 3.965575 -8.88503 17.188138 3.5936173 -128.84202 0 1810900 -128.84343 -128.84343 10.757557 41.93387 5.3238756 -14.985076 -128.84343 0 1811000 -128.84352 -128.84352 -0.20685221 -2.3070117 3.7227839 -2.0363289 -128.84352 0 1811100 -128.84353 -128.84353 -0.014674607 -0.036170615 0.032281128 -0.040134332 -128.84353 0 1811200 -128.84353 -128.84353 -0.012396485 -0.024936521 -0.015270143 0.0030172096 -128.84353 0 1811300 -128.84353 -128.84353 -0.001829294 -0.00023997049 -0.0052426347 -5.2766684e-06 -128.84353 0 1811400 -128.84353 -128.84353 0.0016213895 -0.001463101 -0.0022041661 0.0085314356 -128.84353 0 1811500 -128.84353 -128.84353 -5.751834e-06 4.0188885e-05 5.7262011e-06 -6.3170588e-05 -128.84353 0 1811592 -128.84353 -128.84353 3.7985964e-08 3.4814045e-08 3.1939773e-08 4.7204074e-08 -128.84353 0 Loop time of 2.52007 on 1 procs for 816 steps with 116 atoms 49.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.82795116 -128.843527419 -128.843527419 Force two-norm initial, final = 1.85406 2.40086e-10 Force max component initial, final = 1.8109 1.32091e-10 Final line search alpha, max atom move = 1 1.32091e-10 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8673 | 1.8673 | 1.8673 | 0.0 | 74.10 Neigh | 0.34499 | 0.34499 | 0.34499 | 0.0 | 13.69 Comm | 0.089484 | 0.089484 | 0.089484 | 0.0 | 3.55 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.01 Modify | 0.00086164 | 0.00086164 | 0.00086164 | 0.0 | 0.03 Other | | 0.2173 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48493 ave 48493 max 48493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48493 Ave neighs/atom = 418.043 Neighbor list builds = 156 Dangerous builds = 105 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1811592 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1811592 -128.73131 -128.73131 202.71169 2.2790797 -8.9068152 614.76281 -128.73131 0 1811600 -128.74077 -128.74077 -26.065344 -4.7774634 -1.9909928 -71.427575 -128.74077 0 1811700 -128.74501 -128.74501 -7.5758276 -8.1924164 -1.90861 -12.626456 -128.74501 0 1811800 -128.74515 -128.74515 0.23441863 0.046472158 0.14706898 0.50971476 -128.74515 0 1811900 -128.74516 -128.74516 -0.11479493 -0.29162921 0.16947572 -0.2222313 -128.74516 0 1812000 -128.74516 -128.74516 -0.17740106 -0.20414407 0.17264325 -0.50070235 -128.74516 0 1812100 -128.74516 -128.74516 0.061179863 0.042974686 0.088109424 0.05245548 -128.74516 0 1812200 -128.74516 -128.74516 0.021271473 0.023913129 0.040496073 -0.00059478333 -128.74516 0 1812300 -128.74516 -128.74516 -0.062062644 0.15180703 0.027795657 -0.36579062 -128.74516 0 1812400 -128.74516 -128.74516 0.002265431 0.003334553 0.0019875522 0.0014741879 -128.74516 0 1812500 -128.74516 -128.74516 1.4674324e-05 8.1953807e-06 -1.5354459e-05 5.1182049e-05 -128.74516 0 1812600 -128.74516 -128.74516 3.3822696e-07 1.2966033e-06 8.4343073e-07 -1.1253531e-06 -128.74516 0 1812700 -128.74516 -128.74516 -3.598781e-09 -2.7796452e-08 2.371709e-10 1.6762938e-08 -128.74516 0 1812706 -128.74516 -128.74516 1.5288667e-08 4.7854258e-09 -4.7663112e-08 8.8743687e-08 -128.74516 0 Loop time of 3.36057 on 1 procs for 1114 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.731308652 -128.745156678 -128.745156678 Force two-norm initial, final = 1.75963 2.84127e-10 Force max component initial, final = 1.7215 2.48495e-10 Final line search alpha, max atom move = 1 2.48495e-10 Iterations, force evaluations = 1114 2228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5386 | 2.5386 | 2.5386 | 0.0 | 75.54 Neigh | 0.32269 | 0.32269 | 0.32269 | 0.0 | 9.60 Comm | 0.12406 | 0.12406 | 0.12406 | 0.0 | 3.69 Output | 0.0002985 | 0.0002985 | 0.0002985 | 0.0 | 0.01 Modify | 0.0011382 | 0.0011382 | 0.0011382 | 0.0 | 0.03 Other | | 0.3738 | | | 11.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48469 ave 48469 max 48469 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48469 Ave neighs/atom = 417.836 Neighbor list builds = 154 Dangerous builds = 103 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1812706 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1812706 -128.6458 -128.6458 183.64005 -8.9448474 -3.6093917 563.47438 -128.6458 0 1812800 -128.65719 -128.65719 -18.791852 21.855284 -81.34779 3.1169499 -128.65719 0 1812900 -128.65733 -128.65733 -0.12302341 0.25203202 0.055455982 -0.67655823 -128.65733 0 1813000 -128.65733 -128.65733 0.16499078 0.51381224 -1.1526128 1.1337729 -128.65733 0 1813100 -128.65733 -128.65733 0.10606329 0.10695316 0.13316939 0.078067326 -128.65733 0 1813200 -128.65733 -128.65733 0.035240976 0.031312979 0.1234042 -0.048994254 -128.65733 0 1813300 -128.65733 -128.65733 0.035001348 0.16574438 -0.0043501801 -0.05639016 -128.65733 0 1813400 -128.65733 -128.65733 0.0091646132 -0.0078257743 -0.013557985 0.048877598 -128.65733 0 1813500 -128.65733 -128.65733 0.0026084788 0.0019976535 0.0040897454 0.0017380376 -128.65733 0 1813600 -128.65733 -128.65733 0.0023662838 -0.00063520812 0.003218961 0.0045150985 -128.65733 0 1813700 -128.65733 -128.65733 -5.5232239e-07 -6.5617319e-06 -1.5703156e-06 6.4750804e-06 -128.65733 0 1813800 -128.65733 -128.65733 -1.8493762e-07 -1.347282e-07 -2.2484433e-07 -1.9524032e-07 -128.65733 0 1813842 -128.65733 -128.65733 -1.6056878e-08 -1.8009673e-08 -1.6931383e-08 -1.3229577e-08 -128.65733 0 Loop time of 3.37784 on 1 procs for 1136 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.645803813 -128.657329426 -128.657329426 Force two-norm initial, final = 1.61255 1.05813e-10 Force max component initial, final = 1.57885 5.04968e-11 Final line search alpha, max atom move = 1 5.04968e-11 Iterations, force evaluations = 1136 2272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5424 | 2.5424 | 2.5424 | 0.0 | 75.27 Neigh | 0.29794 | 0.29794 | 0.29794 | 0.0 | 8.82 Comm | 0.11763 | 0.11763 | 0.11763 | 0.0 | 3.48 Output | 0.00026751 | 0.00026751 | 0.00026751 | 0.0 | 0.01 Modify | 0.0011771 | 0.0011771 | 0.0011771 | 0.0 | 0.03 Other | | 0.4184 | | | 12.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48391 ave 48391 max 48391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48391 Ave neighs/atom = 417.164 Neighbor list builds = 153 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1813842 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1813842 -128.57205 -128.57205 161.72423 -15.666129 -0.64127266 501.4801 -128.57205 0 1813900 -128.58081 -128.58081 -3.692752 3.0147871 -9.438109 -4.6549341 -128.58081 0 1814000 -128.5811 -128.5811 -0.39350597 -0.44216171 -0.44895161 -0.2894046 -128.5811 0 1814100 -128.5811 -128.5811 -0.53354529 -1.4001033 -0.15660639 -0.043926236 -128.5811 0 1814200 -128.5811 -128.5811 0.0084448253 0.026231684 -0.0053922684 0.0044950606 -128.5811 0 1814300 -128.5811 -128.5811 0.065667757 0.092393697 0.075608348 0.029001227 -128.5811 0 1814400 -128.5811 -128.5811 0.00021846752 0.00030523445 -0.00085687615 0.0012070443 -128.5811 0 1814500 -128.5811 -128.5811 8.4441133e-06 2.8912381e-06 1.9508241e-05 2.9328612e-06 -128.5811 0 1814600 -128.5811 -128.5811 -1.0857416e-07 -1.8540912e-07 -1.1526631e-07 -2.5047042e-08 -128.5811 0 1814696 -128.5811 -128.5811 -4.5774324e-09 -9.2060515e-09 -3.4868128e-08 3.0341883e-08 -128.5811 0 Loop time of 2.59362 on 1 procs for 854 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.572048549 -128.581104881 -128.581104881 Force two-norm initial, final = 1.43523 1.33524e-10 Force max component initial, final = 1.40596 9.78035e-11 Final line search alpha, max atom move = 1 9.78035e-11 Iterations, force evaluations = 854 1708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0131 | 2.0131 | 2.0131 | 0.0 | 77.62 Neigh | 0.23622 | 0.23622 | 0.23622 | 0.0 | 9.11 Comm | 0.094468 | 0.094468 | 0.094468 | 0.0 | 3.64 Output | 0.00019574 | 0.00019574 | 0.00019574 | 0.0 | 0.01 Modify | 0.00098729 | 0.00098729 | 0.00098729 | 0.0 | 0.04 Other | | 0.2486 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48335 ave 48335 max 48335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48335 Ave neighs/atom = 416.681 Neighbor list builds = 121 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1814696 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1814696 -128.5097 -128.5097 135.26577 -22.226396 0.16754477 427.85617 -128.5097 0 1814700 -128.51068 -128.51068 -214.39115 -351.11884 -371.40948 79.354878 -128.51068 0 1814800 -128.51638 -128.51638 -2.74017 -9.508347 -2.0827118 3.3705487 -128.51638 0 1814900 -128.5164 -128.5164 -0.12237673 -0.24407454 0.31110261 -0.43415826 -128.5164 0 1815000 -128.5164 -128.5164 0.45124773 0.57741182 0.68843931 0.087892062 -128.5164 0 1815100 -128.51641 -128.51641 0.1167722 0.13380876 0.090626879 0.12588095 -128.51641 0 1815200 -128.51641 -128.51641 0.013995537 0.023789965 0.012711297 0.0054853494 -128.51641 0 1815300 -128.51641 -128.51641 -0.016621017 -0.0095735038 -0.014061604 -0.026227943 -128.51641 0 1815400 -128.51641 -128.51641 -8.5079074e-05 -0.00053670539 4.5622891e-05 0.00023584527 -128.51641 0 1815500 -128.51641 -128.51641 -6.2621416e-09 2.6223351e-07 -4.6387634e-07 1.828564e-07 -128.51641 0 1815600 -128.51641 -128.51641 2.0538776e-09 -4.674304e-09 8.7304653e-09 2.1054714e-09 -128.51641 0 1815667 -128.51641 -128.51641 1.6470318e-09 3.4560838e-09 3.4664297e-10 1.1383686e-09 -128.51641 0 Loop time of 2.91291 on 1 procs for 971 steps with 116 atoms 49.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.509701916 -128.516405312 -128.516405312 Force two-norm initial, final = 1.22584 1.06436e-11 Force max component initial, final = 1.20019 9.69974e-12 Final line search alpha, max atom move = 1 9.69974e-12 Iterations, force evaluations = 971 1942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3064 | 2.3064 | 2.3064 | 0.0 | 79.18 Neigh | 0.22879 | 0.22879 | 0.22879 | 0.0 | 7.85 Comm | 0.087235 | 0.087235 | 0.087235 | 0.0 | 2.99 Output | 0.00029087 | 0.00029087 | 0.00029087 | 0.0 | 0.01 Modify | 0.0010257 | 0.0010257 | 0.0010257 | 0.0 | 0.04 Other | | 0.2892 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48263 ave 48263 max 48263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48263 Ave neighs/atom = 416.06 Neighbor list builds = 112 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1815667 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1815667 -128.45804 -128.45804 111.0722 -24.516566 0.66394559 357.06921 -128.45804 0 1815700 -128.46234 -128.46234 -33.528194 -36.775315 -16.526899 -47.282369 -128.46234 0 1815800 -128.46276 -128.46276 0.23628188 -2.2131714 1.1237323 1.7982848 -128.46276 0 1815900 -128.46277 -128.46277 -0.30501973 -0.08280584 -0.60439883 -0.22785451 -128.46277 0 1816000 -128.46277 -128.46277 -0.13237718 -0.18332469 0.1951171 -0.40892394 -128.46277 0 1816100 -128.46277 -128.46277 1.4970329e-05 -0.00097160587 0.00066737748 0.00034913937 -128.46277 0 1816167 -128.46277 -128.46277 -0.00021204285 -0.00024867858 -0.00020444124 -0.00018300873 -128.46277 0 Loop time of 1.63428 on 1 procs for 500 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.458039159 -128.462765864 -128.462765864 Force two-norm initial, final = 1.02408 1.32434e-06 Force max component initial, final = 1.00209 6.98201e-07 Final line search alpha, max atom move = 1 6.98201e-07 Iterations, force evaluations = 500 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2011 | 1.2011 | 1.2011 | 0.0 | 73.49 Neigh | 0.19477 | 0.19477 | 0.19477 | 0.0 | 11.92 Comm | 0.067374 | 0.067374 | 0.067374 | 0.0 | 4.12 Output | 0.00012732 | 0.00012732 | 0.00012732 | 0.0 | 0.01 Modify | 0.00054908 | 0.00054908 | 0.00054908 | 0.0 | 0.03 Other | | 0.1704 | | | 10.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48199 ave 48199 max 48199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48199 Ave neighs/atom = 415.509 Neighbor list builds = 118 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1816167 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1816167 -128.41653 -128.41653 88.352675 -24.107032 1.3712203 287.79384 -128.41653 0 1816200 -128.41938 -128.41938 -10.309925 -1.7847192 -15.179939 -13.965116 -128.41938 0 1816300 -128.41962 -128.41962 4.1755555 5.6878581 4.9526746 1.8861339 -128.41962 0 1816400 -128.41964 -128.41964 -0.24541538 0.039020311 -0.11471359 -0.66055285 -128.41964 0 1816500 -128.41964 -128.41964 -0.18539969 -0.22610371 -0.23207985 -0.098015501 -128.41964 0 1816600 -128.41964 -128.41964 0.099450601 0.16488501 0.29012271 -0.15665592 -128.41964 0 1816700 -128.41964 -128.41964 0.0053629796 -0.0021070623 0.0034636061 0.014732395 -128.41964 0 1816800 -128.41964 -128.41964 0.00072227518 0.00081954558 -0.00048738183 0.0018346618 -128.41964 0 1816865 -128.41964 -128.41964 -0.0004074333 0.00045958766 -0.0012261152 -0.00045577231 -128.41964 0 Loop time of 2.17894 on 1 procs for 698 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.416525348 -128.419636642 -128.419636642 Force two-norm initial, final = 0.826386 4.33203e-06 Force max component initial, final = 0.80799 3.44335e-06 Final line search alpha, max atom move = 1 3.44335e-06 Iterations, force evaluations = 698 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6658 | 1.6658 | 1.6658 | 0.0 | 76.45 Neigh | 0.22411 | 0.22411 | 0.22411 | 0.0 | 10.29 Comm | 0.089897 | 0.089897 | 0.089897 | 0.0 | 4.13 Output | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.01 Modify | 0.00075364 | 0.00075364 | 0.00075364 | 0.0 | 0.03 Other | | 0.1982 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48199 ave 48199 max 48199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48199 Ave neighs/atom = 415.509 Neighbor list builds = 128 Dangerous builds = 90 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1816865 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1816865 -128.38458 -128.38458 69.478292 -17.207981 3.0846399 222.55822 -128.38458 0 1816900 -128.38634 -128.38634 -0.67212002 -2.130621 -0.71623791 0.83049889 -128.38634 0 1817000 -128.38646 -128.38646 -1.3375885 -1.5509196 -2.2199749 -0.24187096 -128.38646 0 1817100 -128.38646 -128.38646 -0.033976222 -0.17009216 0.12682142 -0.058657931 -128.38646 0 1817200 -128.38646 -128.38646 0.16785841 0.30687309 0.089785977 0.10691616 -128.38646 0 1817300 -128.38647 -128.38647 0.0068074154 -0.0045259398 0.00077889502 0.024169291 -128.38647 0 1817400 -128.38647 -128.38647 0.005875672 0.0036083069 0.0042345964 0.0097841129 -128.38647 0 1817500 -128.38647 -128.38647 0.0019698873 -0.0040797155 0.008499347 0.0014900304 -128.38647 0 1817600 -128.38647 -128.38647 -9.7209328e-06 -0.00018926954 0.00017108951 -1.0982767e-05 -128.38647 0 1817700 -128.38647 -128.38647 -1.4996005e-06 -3.3004132e-06 -1.4379454e-06 2.3955729e-07 -128.38647 0 1817712 -128.38647 -128.38647 5.0198219e-08 7.3704087e-08 3.4672756e-08 4.2217814e-08 -128.38647 0 Loop time of 2.55122 on 1 procs for 847 steps with 116 atoms 48.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.384584798 -128.386465077 -128.386465077 Force two-norm initial, final = 0.638757 3.09008e-10 Force max component initial, final = 0.625042 2.07052e-10 Final line search alpha, max atom move = 1 2.07052e-10 Iterations, force evaluations = 847 1693 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8905 | 1.8905 | 1.8905 | 0.0 | 74.10 Neigh | 0.17511 | 0.17511 | 0.17511 | 0.0 | 6.86 Comm | 0.16821 | 0.16821 | 0.16821 | 0.0 | 6.59 Output | 0.00021791 | 0.00021791 | 0.00021791 | 0.0 | 0.01 Modify | 0.00088954 | 0.00088954 | 0.00088954 | 0.0 | 0.03 Other | | 0.3163 | | | 12.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48207 ave 48207 max 48207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48207 Ave neighs/atom = 415.578 Neighbor list builds = 84 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1817712 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1817712 -128.36176 -128.36176 47.654534 -14.173693 0.34002209 156.79727 -128.36176 0 1817800 -128.3627 -128.3627 -1.4825067 -3.0571502 0.51981529 -1.9101853 -128.3627 0 1817900 -128.36272 -128.36272 0.28176806 1.1033445 -0.0059920596 -0.25204829 -128.36272 0 1818000 -128.36272 -128.36272 -0.026612781 0.002822663 -0.19226835 0.10960734 -128.36272 0 1818100 -128.36272 -128.36272 -0.021920308 0.04111484 -0.14187633 0.035000564 -128.36272 0 1818200 -128.36272 -128.36272 -0.00084112424 -0.00082591133 0.00014413302 -0.0018415944 -128.36272 0 1818296 -128.36272 -128.36272 0.00016901063 5.6761074e-05 0.0002556709 0.00019459992 -128.36272 0 Loop time of 1.96345 on 1 procs for 584 steps with 116 atoms 48.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.361760461 -128.362721539 -128.362721539 Force two-norm initial, final = 0.450619 1.07686e-06 Force max component initial, final = 0.440471 7.18343e-07 Final line search alpha, max atom move = 1 7.18343e-07 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5735 | 1.5735 | 1.5735 | 0.0 | 80.14 Neigh | 0.17109 | 0.17109 | 0.17109 | 0.0 | 8.71 Comm | 0.086201 | 0.086201 | 0.086201 | 0.0 | 4.39 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.01 Modify | 0.00064373 | 0.00064373 | 0.00064373 | 0.0 | 0.03 Other | | 0.1319 | | | 6.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48215 ave 48215 max 48215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48215 Ave neighs/atom = 415.647 Neighbor list builds = 90 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1818296 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1818296 -128.34778 -128.34778 27.880636 -10.036721 -1.1138949 94.792523 -128.34778 0 1818300 -128.34782 -128.34782 -51.138913 -80.54294 -84.38852 11.514721 -128.34782 0 1818400 -128.34813 -128.34813 0.80222622 1.0787427 2.4048131 -1.0768772 -128.34813 0 1818500 -128.34814 -128.34814 0.26546899 0.68145014 -0.22408698 0.33904382 -128.34814 0 1818600 -128.34814 -128.34814 0.029574922 -0.095298398 0.041357476 0.14266569 -128.34814 0 1818700 -128.34814 -128.34814 -0.0017052776 -0.0019289923 -0.0015982689 -0.0015885715 -128.34814 0 1818800 -128.34814 -128.34814 -0.00055248499 7.2509071e-05 0.00034778195 -0.002077746 -128.34814 0 1818900 -128.34814 -128.34814 -6.1566862e-07 -2.9458768e-06 -3.2631204e-06 4.3619914e-06 -128.34814 0 1819000 -128.34814 -128.34814 3.7903564e-09 -1.109778e-07 3.2098881e-07 -1.9863994e-07 -128.34814 0 1819012 -128.34814 -128.34814 -4.3916892e-08 -4.6003651e-08 -3.9451901e-08 -4.6295125e-08 -128.34814 0 Loop time of 2.18739 on 1 procs for 716 steps with 116 atoms 48.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.347775067 -128.348136718 -128.348136718 Force two-norm initial, final = 0.272946 2.42821e-10 Force max component initial, final = 0.266338 1.30075e-10 Final line search alpha, max atom move = 1 1.30075e-10 Iterations, force evaluations = 716 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7233 | 1.7233 | 1.7233 | 0.0 | 78.79 Neigh | 0.14929 | 0.14929 | 0.14929 | 0.0 | 6.83 Comm | 0.073093 | 0.073093 | 0.073093 | 0.0 | 3.34 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.01 Modify | 0.016875 | 0.016875 | 0.016875 | 0.0 | 0.77 Other | | 0.2246 | | | 10.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48231 ave 48231 max 48231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48231 Ave neighs/atom = 415.784 Neighbor list builds = 82 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1819012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1819012 -128.34238 -128.34238 12.279639 -0.82015564 -0.58148036 38.240554 -128.34238 0 1819100 -128.34244 -128.34244 0.27387659 0.33783688 0.36588896 0.11790394 -128.34244 0 1819200 -128.34244 -128.34244 0.04468393 0.053722038 0.030970635 0.049359116 -128.34244 0 1819300 -128.34244 -128.34244 -0.022381034 -0.0081812109 0.0021822724 -0.061144162 -128.34244 0 1819400 -128.34244 -128.34244 -0.0095341128 -0.0090835317 -0.00093285426 -0.018585952 -128.34244 0 1819500 -128.34244 -128.34244 -0.012538013 -0.008309918 -0.015485702 -0.013818417 -128.34244 0 1819600 -128.34244 -128.34244 -9.3494423e-06 -4.5841881e-05 -2.4731425e-05 4.2524979e-05 -128.34244 0 1819700 -128.34244 -128.34244 2.0347456e-05 1.4692237e-05 2.6550801e-05 1.9799328e-05 -128.34244 0 1819800 -128.34244 -128.34244 2.1635624e-09 4.0747579e-08 4.9053558e-08 -8.3310449e-08 -128.34244 0 1819882 -128.34244 -128.34244 -2.9442773e-09 -4.9843093e-09 -1.2430755e-09 -2.6054472e-09 -128.34244 0 Loop time of 2.38655 on 1 procs for 870 steps with 116 atoms 50.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.34238041 -128.342437982 -128.342437982 Force two-norm initial, final = 0.109436 1.62211e-11 Force max component initial, final = 0.107456 1.40066e-11 Final line search alpha, max atom move = 1 1.40066e-11 Iterations, force evaluations = 870 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9585 | 1.9585 | 1.9585 | 0.0 | 82.07 Neigh | 0.055744 | 0.055744 | 0.055744 | 0.0 | 2.34 Comm | 0.072751 | 0.072751 | 0.072751 | 0.0 | 3.05 Output | 0.00023556 | 0.00023556 | 0.00023556 | 0.0 | 0.01 Modify | 0.00093269 | 0.00093269 | 0.00093269 | 0.0 | 0.04 Other | | 0.2983 | | | 12.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48247 ave 48247 max 48247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48247 Ave neighs/atom = 415.922 Neighbor list builds = 24 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1819882 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1819882 -128.34548 -128.34548 -6.0671338 1.6603219 -0.086831183 -19.774892 -128.34548 0 1819900 -128.34549 -128.34549 2.4597885 -1.5891371 5.1605613 3.8079412 -128.34549 0 1820000 -128.3455 -128.3455 -0.18695211 -0.064681994 -0.15907079 -0.33710355 -128.3455 0 1820100 -128.3455 -128.3455 0.090474957 0.22278475 0.071578698 -0.022938578 -128.3455 0 1820200 -128.3455 -128.3455 0.078132079 0.077308012 0.17607075 -0.018982528 -128.3455 0 1820300 -128.3455 -128.3455 0.0022471987 -0.00883 0.0072827011 0.0082888949 -128.3455 0 1820400 -128.3455 -128.3455 -0.0057501542 0.0014264859 -0.028822864 0.010145916 -128.3455 0 1820500 -128.3455 -128.3455 -0.00040112641 0.00067869143 -0.00047027932 -0.0014117913 -128.3455 0 1820600 -128.3455 -128.3455 -0.00061379701 -0.00064748615 -0.0005826393 -0.00061126558 -128.3455 0 1820615 -128.3455 -128.3455 1.3763761e-06 -2.3274458e-06 -2.8917078e-07 6.7457449e-06 -128.3455 0 Loop time of 2.04494 on 1 procs for 733 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.345480682 -128.345496541 -128.345496541 Force two-norm initial, final = 0.0567839 4.74709e-07 Force max component initial, final = 0.0555703 8.45578e-08 Final line search alpha, max atom move = 1 8.45578e-08 Iterations, force evaluations = 733 1466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6588 | 1.6588 | 1.6588 | 0.0 | 81.12 Neigh | 0.016464 | 0.016464 | 0.016464 | 0.0 | 0.81 Comm | 0.052883 | 0.052883 | 0.052883 | 0.0 | 2.59 Output | 0.00021148 | 0.00021148 | 0.00021148 | 0.0 | 0.01 Modify | 0.0009284 | 0.0009284 | 0.0009284 | 0.0 | 0.05 Other | | 0.3156 | | | 15.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48263 ave 48263 max 48263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48263 Ave neighs/atom = 416.06 Neighbor list builds = 18 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1820615 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1820615 -128.35707 -128.35707 -22.86173 6.1619028 -0.48959972 -74.257493 -128.35707 0 1820700 -128.35729 -128.35729 2.2506231 3.8993218 0.37456391 2.4779836 -128.35729 0 1820800 -128.3573 -128.3573 0.076650298 0.011256861 0.13269735 0.085996678 -128.3573 0 1820900 -128.3573 -128.3573 -0.037933433 -0.21298729 0.036363452 0.062823537 -128.3573 0 1821000 -128.3573 -128.3573 0.0013955443 0.0075175189 0.0053410279 -0.0086719138 -128.3573 0 1821035 -128.3573 -128.3573 -0.000710119 0.0018082563 0.00020125487 -0.0041398682 -128.3573 0 Loop time of 1.38023 on 1 procs for 420 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.357067368 -128.35730191 -128.35730191 Force two-norm initial, final = 0.213375 1.33513e-05 Force max component initial, final = 0.208669 1.16333e-05 Final line search alpha, max atom move = 1 1.16333e-05 Iterations, force evaluations = 420 840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.032 | 1.032 | 1.032 | 0.0 | 74.77 Neigh | 0.17001 | 0.17001 | 0.17001 | 0.0 | 12.32 Comm | 0.068539 | 0.068539 | 0.068539 | 0.0 | 4.97 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.01 Modify | 0.00045109 | 0.00045109 | 0.00045109 | 0.0 | 0.03 Other | | 0.1092 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48239 ave 48239 max 48239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48239 Ave neighs/atom = 415.853 Neighbor list builds = 122 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1821035 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1821035 -128.37744 -128.37744 -40.637534 10.633069 -1.3593573 -131.18631 -128.37744 0 1821100 -128.37814 -128.37814 1.5541848 3.0244304 -2.1037919 3.741916 -128.37814 0 1821200 -128.37816 -128.37816 0.077748234 0.018497892 0.1372778 0.077469013 -128.37816 0 1821300 -128.37816 -128.37816 0.039050003 0.089410814 0.11783538 -0.090096188 -128.37816 0 1821400 -128.37816 -128.37816 0.054964196 -0.64008831 0.18608458 0.61889632 -128.37816 0 1821500 -128.37816 -128.37816 -0.00070066063 -0.0011985953 -9.2857453e-05 -0.00081052913 -128.37816 0 1821600 -128.37816 -128.37816 -0.0019081319 -0.0045874261 0.0073152796 -0.0084522491 -128.37816 0 1821700 -128.37816 -128.37816 -0.001194568 -0.00071183794 -0.0017979696 -0.0010738964 -128.37816 0 1821800 -128.37816 -128.37816 -0.00041069868 -0.0010095122 0.00024849469 -0.00047107852 -128.37816 0 1821900 -128.37816 -128.37816 1.6229415e-08 -9.2715908e-08 1.5995123e-07 -1.8547075e-08 -128.37816 0 1822000 -128.37816 -128.37816 4.7754732e-09 7.6231287e-09 5.8028804e-09 9.0041047e-10 -128.37816 0 1822019 -128.37816 -128.37816 -3.5783429e-09 -6.2766033e-09 -1.2362593e-09 -3.2221662e-09 -128.37816 0 Loop time of 2.53718 on 1 procs for 984 steps with 116 atoms 58.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.377441164 -128.378164259 -128.378164259 Force two-norm initial, final = 0.376595 2.75458e-11 Force max component initial, final = 0.368609 1.76329e-11 Final line search alpha, max atom move = 1 1.76329e-11 Iterations, force evaluations = 984 1968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9864 | 1.9864 | 1.9864 | 0.0 | 78.29 Neigh | 0.20231 | 0.20231 | 0.20231 | 0.0 | 7.97 Comm | 0.081985 | 0.081985 | 0.081985 | 0.0 | 3.23 Output | 0.00030327 | 0.00030327 | 0.00030327 | 0.0 | 0.01 Modify | 0.0011194 | 0.0011194 | 0.0011194 | 0.0 | 0.04 Other | | 0.2651 | | | 10.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48207 ave 48207 max 48207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48207 Ave neighs/atom = 415.578 Neighbor list builds = 110 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1822019 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1822019 -128.40688 -128.40688 -56.473311 15.633299 -1.7675435 -183.28569 -128.40688 0 1822100 -128.4083 -128.4083 3.3098807 -1.2597406 6.8954506 4.293932 -128.4083 0 1822200 -128.40834 -128.40834 -0.01269112 -0.20532614 0.16431097 0.0029418105 -128.40834 0 1822300 -128.40834 -128.40834 0.23378149 0.26922333 -0.19065624 0.62277738 -128.40834 0 1822400 -128.40834 -128.40834 -0.0011018472 0.0045381534 -0.0013448983 -0.0064987968 -128.40834 0 1822439 -128.40834 -128.40834 0.0028146882 -0.0018863185 0.011126185 -0.00079580214 -128.40834 0 Loop time of 1.35224 on 1 procs for 420 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.406880336 -128.408343836 -128.408343836 Force two-norm initial, final = 0.526526 4.44277e-05 Force max component initial, final = 0.514912 3.12507e-05 Final line search alpha, max atom move = 1 3.12507e-05 Iterations, force evaluations = 420 840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0158 | 1.0158 | 1.0158 | 0.0 | 75.12 Neigh | 0.1651 | 0.1651 | 0.1651 | 0.0 | 12.21 Comm | 0.05173 | 0.05173 | 0.05173 | 0.0 | 3.83 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.01 Modify | 0.00044489 | 0.00044489 | 0.00044489 | 0.0 | 0.03 Other | | 0.1191 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48167 ave 48167 max 48167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48167 Ave neighs/atom = 415.233 Neighbor list builds = 119 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1822439 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1822439 -128.44582 -128.44582 -73.505551 18.198424 -0.87278372 -237.84229 -128.44582 0 1822500 -128.44823 -128.44823 4.3827851 23.195236 -10.820765 0.77388411 -128.44823 0 1822600 -128.44831 -128.44831 -3.7164041 -3.8362347 -3.8922994 -3.4206781 -128.44831 0 1822700 -128.44831 -128.44831 0.25006775 0.67006893 -0.010044778 0.090179093 -128.44831 0 1822800 -128.44832 -128.44832 0.022771637 0.0070311144 0.053795446 0.0074883494 -128.44832 0 1822900 -128.44832 -128.44832 1.0462349e-05 1.600724e-05 1.0289598e-05 5.0902098e-06 -128.44832 0 1823000 -128.44832 -128.44832 2.8129055e-08 -7.7293441e-08 1.07988e-07 5.3692603e-08 -128.44832 0 1823100 -128.44832 -128.44832 -1.9883841e-10 -8.4871176e-10 1.672991e-10 8.4897434e-11 -128.44832 0 1823101 -128.44832 -128.44832 6.3261604e-10 1.2544429e-09 3.9790325e-10 2.4550199e-10 -128.44832 0 Loop time of 2.06031 on 1 procs for 662 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.445823598 -128.448315051 -128.448315051 Force two-norm initial, final = 0.682579 4.60873e-12 Force max component initial, final = 0.668022 3.52215e-12 Final line search alpha, max atom move = 1 3.52215e-12 Iterations, force evaluations = 662 1324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.448 | 1.448 | 1.448 | 0.0 | 70.28 Neigh | 0.27868 | 0.27868 | 0.27868 | 0.0 | 13.53 Comm | 0.13941 | 0.13941 | 0.13941 | 0.0 | 6.77 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.01 Modify | 0.00069308 | 0.00069308 | 0.00069308 | 0.0 | 0.03 Other | | 0.1933 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48167 ave 48167 max 48167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48167 Ave neighs/atom = 415.233 Neighbor list builds = 132 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1823101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1823101 -128.4948 -128.4948 -91.419458 18.437472 -1.5881762 -291.10767 -128.4948 0 1823200 -128.49849 -128.49849 -1.1101196 -0.91087323 -5.9215629 3.5020774 -128.49849 0 1823300 -128.4986 -128.4986 0.36031234 -0.72017788 -0.86105737 2.6621723 -128.4986 0 1823400 -128.4986 -128.4986 0.11293878 0.1693942 0.21334124 -0.04391911 -128.4986 0 1823500 -128.49861 -128.49861 -0.01525161 -0.010314137 -0.053428461 0.017987768 -128.49861 0 1823600 -128.49861 -128.49861 -0.011541461 -0.017161488 -0.0078578359 -0.0096050594 -128.49861 0 1823700 -128.49861 -128.49861 -0.0013226602 -0.0013725065 -0.0014145849 -0.0011808893 -128.49861 0 1823800 -128.49861 -128.49861 -0.00093351151 -0.00079427994 -0.0035435503 0.0015372957 -128.49861 0 1823900 -128.49861 -128.49861 -9.4335766e-07 -1.1157011e-05 1.0749399e-05 -2.4224615e-06 -128.49861 0 1824000 -128.49861 -128.49861 1.8905528e-08 8.2916529e-09 2.6518057e-08 2.1906873e-08 -128.49861 0 1824038 -128.49861 -128.49861 -2.1670457e-09 -2.1934792e-09 -4.286934e-09 -2.0723799e-11 -128.49861 0 Loop time of 2.93656 on 1 procs for 937 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.494798666 -128.498605252 -128.498605252 Force two-norm initial, final = 0.834638 1.44327e-11 Force max component initial, final = 0.817377 1.20329e-11 Final line search alpha, max atom move = 1 1.20329e-11 Iterations, force evaluations = 937 1874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1781 | 2.1781 | 2.1781 | 0.0 | 74.17 Neigh | 0.32337 | 0.32337 | 0.32337 | 0.0 | 11.01 Comm | 0.058152 | 0.058152 | 0.058152 | 0.0 | 1.98 Output | 0.00022483 | 0.00022483 | 0.00022483 | 0.0 | 0.01 Modify | 0.0010304 | 0.0010304 | 0.0010304 | 0.0 | 0.04 Other | | 0.3757 | | | 12.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48207 ave 48207 max 48207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48207 Ave neighs/atom = 415.578 Neighbor list builds = 176 Dangerous builds = 123 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1824038 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1824038 -128.55439 -128.55439 -107.58706 19.307937 0.11581848 -342.18494 -128.55439 0 1824100 -128.55956 -128.55956 -2.8925625 0.43300669 -5.4807418 -3.6299522 -128.55956 0 1824200 -128.55978 -128.55978 1.3888963 0.5432369 0.71077176 2.9126802 -128.55978 0 1824300 -128.55978 -128.55978 0.28046156 0.37659591 0.61052772 -0.14573895 -128.55978 0 1824400 -128.55978 -128.55978 0.0037041494 0.52367015 -0.036363913 -0.47619378 -128.55978 0 1824500 -128.55978 -128.55978 0.011479125 0.053174545 0.017104206 -0.035841378 -128.55978 0 1824600 -128.55978 -128.55978 1.6219253e-05 9.4649814e-06 -5.4542828e-05 9.3735605e-05 -128.55978 0 1824700 -128.55978 -128.55978 1.8647481e-06 -3.059955e-05 1.5007856e-05 2.1185938e-05 -128.55978 0 1824800 -128.55978 -128.55978 5.9352063e-08 7.2135853e-08 7.0589973e-08 3.5330363e-08 -128.55978 0 1824862 -128.55978 -128.55978 4.4900435e-10 1.4830645e-10 2.3599981e-10 9.6270678e-10 -128.55978 0 Loop time of 1.67888 on 1 procs for 824 steps with 116 atoms 73.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.554385187 -128.5597799 -128.5597799 Force two-norm initial, final = 0.98069 4.9795e-12 Force max component initial, final = 0.960431 2.70209e-12 Final line search alpha, max atom move = 1 2.70209e-12 Iterations, force evaluations = 824 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2761 | 1.2761 | 1.2761 | 0.0 | 76.01 Neigh | 0.16677 | 0.16677 | 0.16677 | 0.0 | 9.93 Comm | 0.09952 | 0.09952 | 0.09952 | 0.0 | 5.93 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.01 Modify | 0.00085783 | 0.00085783 | 0.00085783 | 0.0 | 0.05 Other | | 0.1354 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48303 ave 48303 max 48303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48303 Ave neighs/atom = 416.405 Neighbor list builds = 134 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1824862 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1824862 -128.62511 -128.62511 -125.16104 16.106202 0.289333 -391.87864 -128.62511 0 1824900 -128.63185 -128.63185 17.058745 32.159492 3.4976232 15.51912 -128.63185 0 1825000 -128.63232 -128.63232 8.671982 14.994995 6.6603048 4.3606459 -128.63232 0 1825100 -128.63234 -128.63234 -0.31808029 2.645799 -0.015855212 -3.5841846 -128.63234 0 1825200 -128.63234 -128.63234 -0.065513502 -1.0539793 0.087318412 0.77012041 -128.63234 0 1825300 -128.63235 -128.63235 -0.47847029 -0.31334226 -0.43839038 -0.68367825 -128.63235 0 1825400 -128.63235 -128.63235 -0.025063082 0.01087353 -0.18777855 0.10171578 -128.63235 0 1825500 -128.63235 -128.63235 0.044105603 0.072434029 0.10099715 -0.041114373 -128.63235 0 1825600 -128.63235 -128.63235 0.023691782 0.03204969 0.0034327774 0.035592879 -128.63235 0 1825700 -128.63235 -128.63235 0.0032609685 0.012425329 -0.0090492041 0.0064067803 -128.63235 0 1825800 -128.63235 -128.63235 6.3979091e-05 -0.00025786982 0.00054859643 -9.8789335e-05 -128.63235 0 1825900 -128.63235 -128.63235 2.0938996e-07 -2.0953263e-07 -6.0656947e-07 1.444272e-06 -128.63235 0 1826000 -128.63235 -128.63235 -2.2957831e-08 -3.8100534e-08 -3.4020702e-08 3.2477442e-09 -128.63235 0 1826047 -128.63235 -128.63235 -1.8770731e-09 -2.5501902e-09 -2.0363034e-09 -1.0447258e-09 -128.63235 0 Loop time of 3.2502 on 1 procs for 1185 steps with 116 atoms 56.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.62510989 -128.632345398 -128.632345398 Force two-norm initial, final = 1.12227 1.07243e-11 Force max component initial, final = 1.09942 7.15051e-12 Final line search alpha, max atom move = 1 7.15051e-12 Iterations, force evaluations = 1185 2370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7098 | 2.7098 | 2.7098 | 0.0 | 83.37 Neigh | 0.15269 | 0.15269 | 0.15269 | 0.0 | 4.70 Comm | 0.086159 | 0.086159 | 0.086159 | 0.0 | 2.65 Output | 0.00034285 | 0.00034285 | 0.00034285 | 0.0 | 0.01 Modify | 0.00137 | 0.00137 | 0.00137 | 0.0 | 0.04 Other | | 0.2998 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48311 ave 48311 max 48311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48311 Ave neighs/atom = 416.474 Neighbor list builds = 146 Dangerous builds = 99 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1826047 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1826047 -128.70719 -128.70719 -143.95037 8.4429785 1.5319521 -441.82604 -128.70719 0 1826100 -128.71607 -128.71607 -24.962237 -50.338623 -3.6424733 -20.905614 -128.71607 0 1826200 -128.71645 -128.71645 0.76776765 2.4121244 -2.9189629 2.8101415 -128.71645 0 1826300 -128.71648 -128.71648 -0.08842179 -0.18810401 -0.10772025 0.030558888 -128.71648 0 1826400 -128.71648 -128.71648 0.078020661 -0.61412169 1.3840117 -0.53582804 -128.71648 0 1826500 -128.71648 -128.71648 0.20603563 0.15134232 0.19788411 0.26888046 -128.71648 0 1826600 -128.71648 -128.71648 -0.0013053055 0.00039327661 -0.0018489929 -0.0024602001 -128.71648 0 1826700 -128.71648 -128.71648 0.00033733415 -0.0010878123 0.0004760234 0.0016237914 -128.71648 0 1826800 -128.71648 -128.71648 2.1850106e-06 1.3422124e-06 2.4429661e-06 2.7698534e-06 -128.71648 0 1826852 -128.71648 -128.71648 -4.8087939e-07 7.5829563e-10 -6.3738357e-07 -8.060129e-07 -128.71648 0 Loop time of 1.54793 on 1 procs for 805 steps with 116 atoms 88.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.707185468 -128.716481766 -128.716481766 Force two-norm initial, final = 1.26407 2.88376e-09 Force max component initial, final = 1.23892 2.26019e-09 Final line search alpha, max atom move = 1 2.26019e-09 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1637 | 1.1637 | 1.1637 | 0.0 | 75.18 Neigh | 0.19008 | 0.19008 | 0.19008 | 0.0 | 12.28 Comm | 0.054343 | 0.054343 | 0.054343 | 0.0 | 3.51 Output | 0.00023413 | 0.00023413 | 0.00023413 | 0.0 | 0.02 Modify | 0.0009861 | 0.0009861 | 0.0009861 | 0.0 | 0.06 Other | | 0.1386 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48319 ave 48319 max 48319 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48319 Ave neighs/atom = 416.543 Neighbor list builds = 167 Dangerous builds = 121 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1826852 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1826852 -128.80034 -128.80034 -158.1893 -1.693566 4.2890183 -477.16334 -128.80034 0 1826900 -128.81092 -128.81092 -11.438268 -37.086576 -6.9375164 9.7092898 -128.81092 0 1827000 -128.81148 -128.81148 -1.4730278 -4.5259168 0.15946606 -0.052632757 -128.81148 0 1827100 -128.81158 -128.81158 -0.30900838 -0.85233321 -0.58542102 0.5107291 -128.81158 0 1827200 -128.81158 -128.81158 -0.21091349 -0.23353105 -0.36767339 -0.031536035 -128.81158 0 1827300 -128.81158 -128.81158 -0.016444586 -0.052735981 0.033073822 -0.0296716 -128.81158 0 1827400 -128.81158 -128.81158 0.016289801 0.0068478911 0.033147428 0.0088740827 -128.81158 0 1827500 -128.81158 -128.81158 0.0010487311 0.0018391497 0.0023883081 -0.0010812645 -128.81158 0 1827600 -128.81158 -128.81158 -8.9800298e-06 -0.00042585942 0.00054130948 -0.00014239015 -128.81158 0 1827665 -128.81158 -128.81158 -7.4324685e-08 -6.4696271e-08 -7.9265197e-08 -7.9012587e-08 -128.81158 0 Loop time of 2.33551 on 1 procs for 813 steps with 116 atoms 57.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.800339304 -128.81157759 -128.81157759 Force two-norm initial, final = 1.36539 4.19191e-10 Force max component initial, final = 1.33725 2.2202e-10 Final line search alpha, max atom move = 1 2.2202e-10 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7268 | 1.7268 | 1.7268 | 0.0 | 73.94 Neigh | 0.27107 | 0.27107 | 0.27107 | 0.0 | 11.61 Comm | 0.1312 | 0.1312 | 0.1312 | 0.0 | 5.62 Output | 0.00021386 | 0.00021386 | 0.00021386 | 0.0 | 0.01 Modify | 0.00087547 | 0.00087547 | 0.00087547 | 0.0 | 0.04 Other | | 0.2054 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48355 ave 48355 max 48355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48355 Ave neighs/atom = 416.853 Neighbor list builds = 196 Dangerous builds = 140 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1827665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1827665 -128.90271 -128.90271 -169.50925 -15.971283 10.080411 -502.63687 -128.90271 0 1827700 -128.91429 -128.91429 12.505135 19.500219 -4.5160342 22.53122 -128.91429 0 1827800 -128.9154 -128.9154 -2.6768151 -5.4253669 -4.7309261 2.1258475 -128.9154 0 1827900 -128.91549 -128.91549 -0.83730883 -1.6039228 -0.66543886 -0.24256484 -128.91549 0 1828000 -128.91549 -128.91549 0.2324396 0.46424148 0.16989402 0.063183303 -128.91549 0 1828100 -128.91549 -128.91549 0.029920663 0.15446993 0.28145365 -0.34616159 -128.91549 0 1828200 -128.91549 -128.91549 0.020626338 -0.14831272 0.1678639 0.042327832 -128.91549 0 1828300 -128.91549 -128.91549 0.046741868 0.094759392 -0.030715859 0.07618207 -128.91549 0 1828400 -128.91549 -128.91549 0.018957752 0.01521569 0.018464202 0.023193364 -128.91549 0 1828500 -128.91549 -128.91549 -0.0071876103 -0.0084422917 -0.0056768091 -0.0074437303 -128.91549 0 1828600 -128.91549 -128.91549 0.00012858522 0.00014897045 0.00036401611 -0.00012723089 -128.91549 0 1828686 -128.91549 -128.91549 1.5949088e-05 4.5453414e-05 2.9261538e-05 -2.6867689e-05 -128.91549 0 Loop time of 3.20553 on 1 procs for 1021 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.902714608 -128.915494395 -128.915494395 Force two-norm initial, final = 1.43929 1.70022e-07 Force max component initial, final = 1.40779 1.27211e-07 Final line search alpha, max atom move = 1 1.27211e-07 Iterations, force evaluations = 1021 2042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4673 | 2.4673 | 2.4673 | 0.0 | 76.97 Neigh | 0.35803 | 0.35803 | 0.35803 | 0.0 | 11.17 Comm | 0.12019 | 0.12019 | 0.12019 | 0.0 | 3.75 Output | 0.00025153 | 0.00025153 | 0.00025153 | 0.0 | 0.01 Modify | 0.0010996 | 0.0010996 | 0.0010996 | 0.0 | 0.03 Other | | 0.2586 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48395 ave 48395 max 48395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48395 Ave neighs/atom = 417.198 Neighbor list builds = 196 Dangerous builds = 128 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1828686 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1828686 -129.01047 -129.01047 -175.31909 -34.629131 18.415443 -509.74357 -129.01047 0 1828700 -129.02116 -129.02116 16.085654 56.749083 6.2254501 -14.717571 -129.02116 0 1828800 -129.02362 -129.02362 -10.447358 -7.6297369 2.7676093 -26.479946 -129.02362 0 1828900 -129.02378 -129.02378 2.0797074 3.0154065 1.5567687 1.6669469 -129.02378 0 1829000 -129.02378 -129.02378 0.066862456 0.043232585 0.6534805 -0.49612572 -129.02378 0 1829100 -129.02379 -129.02379 -0.094396094 0.032611985 -0.093643386 -0.22215688 -129.02379 0 1829200 -129.02379 -129.02379 -0.16047768 -0.1619795 -0.18384784 -0.13560569 -129.02379 0 1829300 -129.02379 -129.02379 0.093919995 0.10274824 0.18607068 -0.0070589328 -129.02379 0 1829400 -129.02379 -129.02379 -0.012556909 -0.02744538 0.010477178 -0.020702524 -129.02379 0 1829500 -129.02379 -129.02379 -0.037061202 0.0079339735 -0.099354227 -0.019763351 -129.02379 0 1829600 -129.02379 -129.02379 -0.031294959 -0.015834454 -0.08951552 0.011465096 -129.02379 0 1829700 -129.02379 -129.02379 -0.011962979 -0.030252092 -0.0068497425 0.0012128991 -129.02379 0 1829800 -129.02379 -129.02379 -9.6375414e-05 -0.00012180969 -2.1074095e-05 -0.00014624245 -129.02379 0 1829900 -129.02379 -129.02379 -8.7003567e-08 2.6389936e-06 -1.9209967e-06 -9.7900754e-07 -129.02379 0 1830000 -129.02379 -129.02379 -2.8872865e-08 -2.595013e-08 -3.3734264e-08 -2.6934201e-08 -129.02379 0 1830008 -129.02379 -129.02379 -5.1360106e-09 -8.1684552e-09 -2.9360009e-08 2.2120433e-08 -129.02379 0 Loop time of 3.25258 on 1 procs for 1322 steps with 116 atoms 64.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.010470234 -129.023786044 -129.023786044 Force two-norm initial, final = 1.46259 1.09567e-10 Force max component initial, final = 1.42679 8.21306e-11 Final line search alpha, max atom move = 1 8.21306e-11 Iterations, force evaluations = 1322 2644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4897 | 2.4897 | 2.4897 | 0.0 | 76.55 Neigh | 0.39151 | 0.39151 | 0.39151 | 0.0 | 12.04 Comm | 0.10923 | 0.10923 | 0.10923 | 0.0 | 3.36 Output | 0.00039554 | 0.00039554 | 0.00039554 | 0.0 | 0.01 Modify | 0.001565 | 0.001565 | 0.001565 | 0.0 | 0.05 Other | | 0.2601 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48410 ave 48410 max 48410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48410 Ave neighs/atom = 417.328 Neighbor list builds = 186 Dangerous builds = 126 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1830008 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1830008 -129.11637 -129.11637 -167.34876 -58.359102 33.926893 -477.61407 -129.11637 0 1830100 -129.1281 -129.1281 0.80603644 9.0539111 1.316457 -7.9522588 -129.1281 0 1830200 -129.12837 -129.12837 -0.014393427 -0.85152768 -2.6713505 3.4796979 -129.12837 0 1830300 -129.12838 -129.12838 0.58121715 2.1064621 0.64281476 -1.0056254 -129.12838 0 1830400 -129.12838 -129.12838 0.0050156343 0.45331454 0.13395401 -0.57222165 -129.12838 0 1830500 -129.12838 -129.12838 -0.15116993 -0.046441691 -0.39505726 -0.012010846 -129.12838 0 1830600 -129.12838 -129.12838 -0.026093635 -0.11658275 0.15827202 -0.11997018 -129.12838 0 1830700 -129.12838 -129.12838 -0.048886827 -0.13319334 0.024983584 -0.038450721 -129.12838 0 1830800 -129.12838 -129.12838 0.10160582 0.086114118 0.11070649 0.10799685 -129.12838 0 1830900 -129.12838 -129.12838 0.010158694 0.068783242 0.0071095941 -0.045416755 -129.12838 0 1831000 -129.12838 -129.12838 0.0030223111 -0.024241382 0.0070321627 0.026276153 -129.12838 0 1831100 -129.12838 -129.12838 0.0010542347 -0.0026002732 -0.011129776 0.016892754 -129.12838 0 1831200 -129.12838 -129.12838 0.0006952227 0.00086505338 0.00046081905 0.00075979567 -129.12838 0 1831300 -129.12838 -129.12838 1.0317793e-05 1.8244683e-05 1.5749042e-06 1.1133792e-05 -129.12838 0 1831400 -129.12838 -129.12838 4.702855e-07 5.2203503e-07 -3.9169045e-07 1.2805119e-06 -129.12838 0 1831500 -129.12838 -129.12838 -2.7506362e-11 2.9927929e-08 -3.7394071e-08 7.3836232e-09 -129.12838 0 1831573 -129.12838 -129.12838 -2.5191073e-09 2.546082e-08 8.8795627e-09 -4.1897705e-08 -129.12838 0 Loop time of 4.93439 on 1 procs for 1565 steps with 116 atoms 51.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.116370763 -129.128379977 -129.128379977 Force two-norm initial, final = 1.38015 1.39697e-10 Force max component initial, final = 1.33602 1.17213e-10 Final line search alpha, max atom move = 1 1.17213e-10 Iterations, force evaluations = 1565 3130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9168 | 3.9168 | 3.9168 | 0.0 | 79.38 Neigh | 0.30883 | 0.30883 | 0.30883 | 0.0 | 6.26 Comm | 0.16808 | 0.16808 | 0.16808 | 0.0 | 3.41 Output | 0.00047183 | 0.00047183 | 0.00047183 | 0.0 | 0.01 Modify | 0.0019116 | 0.0019116 | 0.0019116 | 0.0 | 0.04 Other | | 0.5383 | | | 10.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48484 ave 48484 max 48484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48484 Ave neighs/atom = 417.966 Neighbor list builds = 187 Dangerous builds = 128 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1831573 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1831573 -129.20937 -129.20937 -144.83389 -85.348189 55.460767 -404.61426 -129.20937 0 1831600 -129.21705 -129.21705 8.0251823 8.0844241 4.1569177 11.834205 -129.21705 0 1831700 -129.21799 -129.21799 -1.9041935 -3.3002567 -1.9089016 -0.50342234 -129.21799 0 1831800 -129.21801 -129.21801 -0.5686377 -0.84672609 -1.3282021 0.46901511 -129.21801 0 1831900 -129.21801 -129.21801 0.11725887 0.11956207 0.071511092 0.16070345 -129.21801 0 1832000 -129.21801 -129.21801 0.075811444 0.028755957 0.065641024 0.13303735 -129.21801 0 1832100 -129.21801 -129.21801 0.025121412 0.049766919 0.037299003 -0.011701687 -129.21801 0 1832200 -129.21801 -129.21801 0.081585131 0.069391806 0.1422039 0.033159692 -129.21801 0 1832300 -129.21801 -129.21801 -0.0047818297 -0.008000278 -0.0023340698 -0.0040111411 -129.21801 0 1832400 -129.21801 -129.21801 0.021044291 0.0084544937 0.025215492 0.029462888 -129.21801 0 1832500 -129.21801 -129.21801 0.00053403789 0.00062605769 0.0012788978 -0.00030284184 -129.21801 0 1832600 -129.21801 -129.21801 0.0021726053 0.0027847324 0.0010919438 0.0026411397 -129.21801 0 1832700 -129.21801 -129.21801 1.4180956e-08 5.2883146e-08 2.3812769e-07 -2.4846797e-07 -129.21801 0 1832800 -129.21801 -129.21801 -1.2271711e-09 -1.8952489e-09 -1.8139124e-09 2.7647928e-11 -129.21801 0 1832871 -129.21801 -129.21801 4.7723828e-10 4.3046155e-10 -1.4590123e-10 1.1471545e-09 -129.21801 0 Loop time of 3.80873 on 1 procs for 1298 steps with 116 atoms 57.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.209365073 -129.218012693 -129.218012693 Force two-norm initial, final = 1.1929 7.69373e-12 Force max component initial, final = 1.13117 3.20746e-12 Final line search alpha, max atom move = 1 3.20746e-12 Iterations, force evaluations = 1298 2596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.93 | 2.93 | 2.93 | 0.0 | 76.93 Neigh | 0.30239 | 0.30239 | 0.30239 | 0.0 | 7.94 Comm | 0.17819 | 0.17819 | 0.17819 | 0.0 | 4.68 Output | 0.00033951 | 0.00033951 | 0.00033951 | 0.0 | 0.01 Modify | 0.0015521 | 0.0015521 | 0.0015521 | 0.0 | 0.04 Other | | 0.3963 | | | 10.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48516 ave 48516 max 48516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48516 Ave neighs/atom = 418.241 Neighbor list builds = 148 Dangerous builds = 96 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1832871 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1832871 -129.27621 -129.27621 -108.26696 -114.44771 78.786559 -289.13972 -129.27621 0 1832900 -129.28004 -129.28004 5.9696666 34.029039 1.1576489 -17.277688 -129.28004 0 1833000 -129.28047 -129.28047 0.73113049 0.017039212 1.3069951 0.86935716 -129.28047 0 1833100 -129.28048 -129.28048 -0.018628505 -0.21385008 0.17700306 -0.019038495 -129.28048 0 1833200 -129.28048 -129.28048 -0.013458164 0.487928 -0.27841939 -0.2498831 -129.28048 0 1833300 -129.28048 -129.28048 -0.036403687 -0.028668218 0.0095572555 -0.090100098 -129.28048 0 1833400 -129.28048 -129.28048 -0.0058375534 -0.042173313 0.029499506 -0.0048388535 -129.28048 0 1833500 -129.28048 -129.28048 -0.020903035 -0.043104388 -0.038285986 0.018681271 -129.28048 0 1833600 -129.28048 -129.28048 0.00048789938 0.0059620842 0.013844665 -0.018343051 -129.28048 0 1833616 -129.28048 -129.28048 0.00014044302 8.8028966e-05 0.00014677281 0.0001865273 -129.28048 0 Loop time of 1.57839 on 1 procs for 745 steps with 116 atoms 79.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.276214332 -129.2804759 -129.2804759 Force two-norm initial, final = 0.91384 3.70211e-06 Force max component initial, final = 0.807968 5.97482e-07 Final line search alpha, max atom move = 1 5.97482e-07 Iterations, force evaluations = 745 1490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1788 | 1.1788 | 1.1788 | 0.0 | 74.68 Neigh | 0.2137 | 0.2137 | 0.2137 | 0.0 | 13.54 Comm | 0.056783 | 0.056783 | 0.056783 | 0.0 | 3.60 Output | 0.00022888 | 0.00022888 | 0.00022888 | 0.0 | 0.01 Modify | 0.0008285 | 0.0008285 | 0.0008285 | 0.0 | 0.05 Other | | 0.128 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48548 ave 48548 max 48548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48548 Ave neighs/atom = 418.517 Neighbor list builds = 110 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1833616 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1833616 -129.30731 -129.30731 -47.702167 -123.60259 107.38886 -126.89277 -129.30731 0 1833700 -129.30818 -129.30818 0.52892837 6.5446481 -0.41667319 -4.5411898 -129.30818 0 1833800 -129.3082 -129.3082 -0.090094327 0.21609041 -0.67590857 0.18953517 -129.3082 0 1833848 -129.3082 -129.3082 0.011428019 0.018768097 0.019786306 -0.0042703471 -129.3082 0 Loop time of 0.618267 on 1 procs for 232 steps with 116 atoms 68.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.307312629 -129.308198399 -129.308198399 Force two-norm initial, final = 0.584218 0.000113558 Force max component initial, final = 0.354474 5.52515e-05 Final line search alpha, max atom move = 1 5.52515e-05 Iterations, force evaluations = 232 464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40962 | 0.40962 | 0.40962 | 0.0 | 66.25 Neigh | 0.10809 | 0.10809 | 0.10809 | 0.0 | 17.48 Comm | 0.060184 | 0.060184 | 0.060184 | 0.0 | 9.73 Output | 5.6744e-05 | 5.6744e-05 | 5.6744e-05 | 0.0 | 0.01 Modify | 0.0002749 | 0.0002749 | 0.0002749 | 0.0 | 0.04 Other | | 0.04004 | | | 6.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48540 ave 48540 max 48540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48540 Ave neighs/atom = 418.448 Neighbor list builds = 66 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1833848 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1833848 -129.30233 -129.30233 10.075705 -124.73959 126.55947 28.407226 -129.30233 0 1833900 -129.30246 -129.30246 -0.08479027 -0.37344663 -0.26104048 0.3801163 -129.30246 0 1834000 -129.30246 -129.30246 0.063658408 -0.043641949 0.045210071 0.1894071 -129.30246 0 1834100 -129.30246 -129.30246 0.017134922 0.022325552 0.010927623 0.018151591 -129.30246 0 1834200 -129.30246 -129.30246 -0.0010771337 -0.0044089501 -0.00043415231 0.0016117013 -129.30246 0 1834300 -129.30246 -129.30246 -3.7974763e-05 -4.3771324e-05 -3.9810514e-05 -3.0342451e-05 -129.30246 0 1834400 -129.30246 -129.30246 -3.1563404e-07 -1.0236626e-07 -6.7154625e-08 -7.7738124e-07 -129.30246 0 1834467 -129.30246 -129.30246 -5.5286364e-09 -9.4026778e-09 -3.2831864e-07 3.2113541e-07 -129.30246 0 Loop time of 1.70379 on 1 procs for 619 steps with 116 atoms 55.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.302330905 -129.302461068 -129.302461068 Force two-norm initial, final = 0.502963 1.29199e-09 Force max component initial, final = 0.353496 9.16823e-10 Final line search alpha, max atom move = 1 9.16823e-10 Iterations, force evaluations = 619 1238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4308 | 1.4308 | 1.4308 | 0.0 | 83.98 Neigh | 0.026717 | 0.026717 | 0.026717 | 0.0 | 1.57 Comm | 0.034788 | 0.034788 | 0.034788 | 0.0 | 2.04 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.01 Modify | 0.00071025 | 0.00071025 | 0.00071025 | 0.0 | 0.04 Other | | 0.2106 | | | 12.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48544 ave 48544 max 48544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48544 Ave neighs/atom = 418.483 Neighbor list builds = 26 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1834467 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1834467 -129.31946 -129.31946 -29.813586 -5.3308734 -3.8328074 -80.277077 -129.31946 0 1834500 -129.31977 -129.31977 2.5395911 4.9439181 0.40249449 2.2723607 -129.31977 0 1834600 -129.31979 -129.31979 -0.84113149 -1.4707529 1.6391192 -2.6917607 -129.31979 0 1834700 -129.31979 -129.31979 0.036892333 0.0282581 -0.01830273 0.10072163 -129.31979 0 1834800 -129.31979 -129.31979 0.028258765 0.12193152 0.012043848 -0.049199071 -129.31979 0 1834900 -129.31979 -129.31979 0.0042267196 -0.00049651742 0.0031680767 0.0100086 -129.31979 0 1834978 -129.31979 -129.31979 9.5905532e-06 2.9060538e-05 -4.383599e-05 4.3547112e-05 -129.31979 0 Loop time of 1.81693 on 1 procs for 511 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.319464642 -129.319787838 -129.319787838 Force two-norm initial, final = 0.230679 3.78142e-07 Force max component initial, final = 0.224229 1.2243e-07 Final line search alpha, max atom move = 1 1.2243e-07 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4498 | 1.4498 | 1.4498 | 0.0 | 79.79 Neigh | 0.1248 | 0.1248 | 0.1248 | 0.0 | 6.87 Comm | 0.062687 | 0.062687 | 0.062687 | 0.0 | 3.45 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.01 Modify | 0.00072908 | 0.00072908 | 0.00072908 | 0.0 | 0.04 Other | | 0.1788 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48544 ave 48544 max 48544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48544 Ave neighs/atom = 418.483 Neighbor list builds = 51 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1834978 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1834978 -129.29191 -129.29191 49.053178 -120.32553 137.39877 130.08629 -129.29191 0 1835000 -129.29269 -129.29269 -33.124063 -50.25257 -32.033362 -17.086259 -129.29269 0 1835100 -129.29279 -129.29279 -1.0560104 0.58347236 -1.881793 -1.8697105 -129.29279 0 1835200 -129.2928 -129.2928 0.046451447 0.068976726 0.038364398 0.032013218 -129.2928 0 1835300 -129.2928 -129.2928 0.0014813311 0.0010577096 0.00067824676 0.002708037 -129.2928 0 1835400 -129.2928 -129.2928 1.2023001e-05 1.2628583e-05 1.2621859e-05 1.0818561e-05 -129.2928 0 1835469 -129.2928 -129.2928 8.5602864e-08 8.0027231e-08 9.0366555e-08 8.6414805e-08 -129.2928 0 Loop time of 1.80125 on 1 procs for 491 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.291913855 -129.292796728 -129.292796728 Force two-norm initial, final = 0.63172 4.71308e-10 Force max component initial, final = 0.38375 2.52366e-10 Final line search alpha, max atom move = 1 2.52366e-10 Iterations, force evaluations = 491 982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3289 | 1.3289 | 1.3289 | 0.0 | 73.78 Neigh | 0.20048 | 0.20048 | 0.20048 | 0.0 | 11.13 Comm | 0.074885 | 0.074885 | 0.074885 | 0.0 | 4.16 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.01 Modify | 0.00063372 | 0.00063372 | 0.00063372 | 0.0 | 0.04 Other | | 0.1961 | | | 10.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48544 ave 48544 max 48544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48544 Ave neighs/atom = 418.483 Neighbor list builds = 84 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1835469 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1835469 -129.25009 -129.25009 79.50313 -98.11893 132.85791 203.77041 -129.25009 0 1835500 -129.25178 -129.25178 6.1822883 22.58989 0.36862887 -4.4116537 -129.25178 0 1835600 -129.252 -129.252 -0.90998503 -0.92455473 -1.137915 -0.66748535 -129.252 0 1835700 -129.25201 -129.25201 0.25542835 0.65790775 0.37450345 -0.26612615 -129.25201 0 1835800 -129.25201 -129.25201 -0.14358728 -0.046291863 -0.27383352 -0.11063647 -129.25201 0 1835900 -129.25201 -129.25201 0.061392967 0.016087752 0.13435638 0.03373477 -129.25201 0 1836000 -129.25201 -129.25201 -0.0029053322 0.0021411963 -0.017688426 0.0068312337 -129.25201 0 1836100 -129.25201 -129.25201 0.00035800346 0.00087888257 0.00051470416 -0.00031957634 -129.25201 0 1836200 -129.25201 -129.25201 -8.9623695e-05 -0.00090448731 -0.00099826681 0.001633883 -129.25201 0 1836300 -129.25201 -129.25201 8.7789887e-09 8.674612e-09 5.1980909e-09 1.2464263e-08 -129.25201 0 1836400 -129.25201 -129.25201 8.7131776e-09 1.8264919e-08 1.4103367e-08 -6.2287529e-09 -129.25201 0 1836457 -129.25201 -129.25201 2.7125647e-10 3.1546558e-10 1.4728997e-09 -9.7459585e-10 -129.25201 0 Loop time of 3.5628 on 1 procs for 988 steps with 116 atoms 49.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.250086161 -129.252011648 -129.252011648 Force two-norm initial, final = 0.743663 5.5472e-12 Force max component initial, final = 0.569197 4.11448e-12 Final line search alpha, max atom move = 1 4.11448e-12 Iterations, force evaluations = 988 1976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6764 | 2.6764 | 2.6764 | 0.0 | 75.12 Neigh | 0.28 | 0.28 | 0.28 | 0.0 | 7.86 Comm | 0.15251 | 0.15251 | 0.15251 | 0.0 | 4.28 Output | 0.00027418 | 0.00027418 | 0.00027418 | 0.0 | 0.01 Modify | 0.0013158 | 0.0013158 | 0.0013158 | 0.0 | 0.04 Other | | 0.4523 | | | 12.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48528 ave 48528 max 48528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48528 Ave neighs/atom = 418.345 Neighbor list builds = 116 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1836457 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1836457 -129.20534 -129.20534 86.648444 -83.53835 118.01158 225.4721 -129.20534 0 1836500 -129.2075 -129.2075 -2.0000829 -3.8691148 -2.7188156 0.58768166 -129.2075 0 1836600 -129.20762 -129.20762 -1.389205 3.0595854 -13.493698 6.2664976 -129.20762 0 1836700 -129.20762 -129.20762 0.49825959 0.024614951 0.6413625 0.82880134 -129.20762 0 1836800 -129.20762 -129.20762 -0.13474806 -0.15343254 0.26731541 -0.51812704 -129.20762 0 1836900 -129.20762 -129.20762 0.020298028 -0.18330707 0.048551978 0.19564918 -129.20762 0 1837000 -129.20762 -129.20762 0.0099288915 0.015190952 0.0039538547 0.010641868 -129.20762 0 1837100 -129.20762 -129.20762 0.0018513386 0.001648339 0.011976534 -0.0080708573 -129.20762 0 1837200 -129.20762 -129.20762 -1.1114949e-06 1.8458756e-05 -2.9620875e-05 7.8276348e-06 -129.20762 0 1837300 -129.20762 -129.20762 -7.467652e-09 -6.4288092e-08 -1.2751583e-07 1.6940097e-07 -129.20762 0 1837400 -129.20762 -129.20762 5.9343333e-10 -5.0384644e-11 5.4247701e-10 1.2882076e-09 -129.20762 0 1837414 -129.20762 -129.20762 4.5345426e-10 1.0963539e-09 1.6348637e-09 -1.3708548e-09 -129.20762 0 Loop time of 3.01037 on 1 procs for 957 steps with 116 atoms 56.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.205335028 -129.207624755 -129.207624755 Force two-norm initial, final = 0.76126 7.2488e-12 Force max component initial, final = 0.629949 4.56824e-12 Final line search alpha, max atom move = 1 4.56824e-12 Iterations, force evaluations = 957 1914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2716 | 2.2716 | 2.2716 | 0.0 | 75.46 Neigh | 0.22515 | 0.22515 | 0.22515 | 0.0 | 7.48 Comm | 0.15101 | 0.15101 | 0.15101 | 0.0 | 5.02 Output | 0.00027728 | 0.00027728 | 0.00027728 | 0.0 | 0.01 Modify | 0.0013015 | 0.0013015 | 0.0013015 | 0.0 | 0.04 Other | | 0.361 | | | 11.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48488 ave 48488 max 48488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48488 Ave neighs/atom = 418 Neighbor list builds = 118 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1837414 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1837414 -129.16462 -129.16462 79.019206 -66.164935 95.768976 207.45358 -129.16462 0 1837500 -129.16651 -129.16651 -1.3851152 -0.15299776 -1.48418 -2.5181679 -129.16651 0 1837600 -129.16655 -129.16655 -0.9764624 -0.70312221 -1.1723243 -1.0539407 -129.16655 0 1837700 -129.16656 -129.16656 -0.68754295 -0.71441649 -0.62127083 -0.72694154 -129.16656 0 1837800 -129.16656 -129.16656 -0.0025440193 -0.0084160579 -0.006094093 0.006878093 -129.16656 0 1837900 -129.16656 -129.16656 -0.0003298581 -0.0010553948 -0.00038456863 0.00045038916 -129.16656 0 1838000 -129.16656 -129.16656 4.6111704e-06 -0.00023316841 0.0001443451 0.00010265683 -129.16656 0 1838100 -129.16656 -129.16656 7.4783885e-07 -1.6234199e-05 1.9885661e-05 -1.4079457e-06 -129.16656 0 1838200 -129.16656 -129.16656 5.6714648e-09 -5.6155982e-09 1.2239868e-08 1.0390125e-08 -129.16656 0 1838245 -129.16656 -129.16656 -3.9034179e-09 -9.3444821e-09 9.2938832e-09 -1.1659655e-08 -129.16656 0 Loop time of 2.64574 on 1 procs for 831 steps with 116 atoms 57.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.164624833 -129.16655683 -129.16655683 Force two-norm initial, final = 0.677211 4.97571e-11 Force max component initial, final = 0.579745 3.25824e-11 Final line search alpha, max atom move = 1 3.25824e-11 Iterations, force evaluations = 831 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0614 | 2.0614 | 2.0614 | 0.0 | 77.92 Neigh | 0.18723 | 0.18723 | 0.18723 | 0.0 | 7.08 Comm | 0.12822 | 0.12822 | 0.12822 | 0.0 | 4.85 Output | 0.00023079 | 0.00023079 | 0.00023079 | 0.0 | 0.01 Modify | 0.0011387 | 0.0011387 | 0.0011387 | 0.0 | 0.04 Other | | 0.2675 | | | 10.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48496 ave 48496 max 48496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48496 Ave neighs/atom = 418.069 Neighbor list builds = 126 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1838245 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1838245 -129.13155 -129.13155 64.67138 -48.285315 72.698979 169.60048 -129.13155 0 1838300 -129.13279 -129.13279 -3.1334689 -0.17955853 -3.1406904 -6.0801577 -129.13279 0 1838400 -129.13284 -129.13284 0.37303197 0.079910698 0.61681208 0.42237313 -129.13284 0 1838500 -129.13284 -129.13284 0.25031379 0.29970841 0.34817647 0.1030565 -129.13284 0 1838600 -129.13284 -129.13284 0.011397202 0.00018897257 -0.014800583 0.048803218 -129.13284 0 1838700 -129.13284 -129.13284 -0.018188376 -0.0074442655 -0.007486507 -0.039634356 -129.13284 0 1838800 -129.13284 -129.13284 0.019461151 0.01043334 0.0099417002 0.038008413 -129.13284 0 1838900 -129.13284 -129.13284 -0.029450562 -0.017445944 -0.014966049 -0.055939694 -129.13284 0 1839000 -129.13284 -129.13284 0.00014031917 0.00025960506 9.7665331e-05 6.3687124e-05 -129.13284 0 1839100 -129.13284 -129.13284 -8.1368873e-07 -1.1416206e-05 7.5152743e-06 1.4598656e-06 -129.13284 0 1839200 -129.13284 -129.13284 -1.2754161e-07 -8.461482e-08 -1.8682638e-07 -1.1118363e-07 -129.13284 0 1839281 -129.13284 -129.13284 -3.9682493e-09 -1.6486306e-08 1.6410135e-09 2.9405441e-09 -129.13284 0 Loop time of 3.64943 on 1 procs for 1036 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.13154635 -129.132843595 -129.132843595 Force two-norm initial, final = 0.543475 5.51484e-11 Force max component initial, final = 0.474063 4.60938e-11 Final line search alpha, max atom move = 1 4.60938e-11 Iterations, force evaluations = 1036 2072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8816 | 2.8816 | 2.8816 | 0.0 | 78.96 Neigh | 0.22072 | 0.22072 | 0.22072 | 0.0 | 6.05 Comm | 0.12725 | 0.12725 | 0.12725 | 0.0 | 3.49 Output | 0.00029111 | 0.00029111 | 0.00029111 | 0.0 | 0.01 Modify | 0.0013561 | 0.0013561 | 0.0013561 | 0.0 | 0.04 Other | | 0.4182 | | | 11.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48512 ave 48512 max 48512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48512 Ave neighs/atom = 418.207 Neighbor list builds = 78 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1839281 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1839281 -129.10825 -129.10825 46.40927 -32.226702 49.612507 121.84201 -129.10825 0 1839300 -129.1088 -129.1088 16.286608 -24.666535 37.836151 35.690208 -129.1088 0 1839400 -129.10891 -129.10891 -0.4563162 0.32287926 -0.55135073 -1.1404771 -129.10891 0 1839500 -129.10891 -129.10891 -0.059798816 -0.15522622 0.04676534 -0.070935564 -129.10891 0 1839600 -129.10891 -129.10891 -0.052634713 -0.057773882 -0.16888742 0.068757163 -129.10891 0 1839700 -129.10891 -129.10891 -0.00250301 -0.0028605457 -0.022125144 0.01747666 -129.10891 0 1839800 -129.10891 -129.10891 -9.8586694e-06 0.0026382942 0.00047978772 -0.003147658 -129.10891 0 1839900 -129.10891 -129.10891 -0.0027091684 -0.00056467011 -0.0043760354 -0.0031867998 -129.10891 0 1840000 -129.10891 -129.10891 -0.00014614425 0.0015102729 -0.0011965574 -0.00075214828 -129.10891 0 1840100 -129.10891 -129.10891 2.7763638e-10 1.0457974e-08 -2.2840187e-08 1.3215122e-08 -129.10891 0 1840121 -129.10891 -129.10891 5.7083003e-09 -6.5064868e-09 7.6564265e-08 -5.2932877e-08 -129.10891 0 Loop time of 2.34462 on 1 procs for 840 steps with 116 atoms 63.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.108246782 -129.108908536 -129.108908536 Force two-norm initial, final = 0.385926 4.52909e-10 Force max component initial, final = 0.340631 2.14072e-10 Final line search alpha, max atom move = 1 2.14072e-10 Iterations, force evaluations = 840 1680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8075 | 1.8075 | 1.8075 | 0.0 | 77.09 Neigh | 0.18297 | 0.18297 | 0.18297 | 0.0 | 7.80 Comm | 0.086826 | 0.086826 | 0.086826 | 0.0 | 3.70 Output | 0.00026155 | 0.00026155 | 0.00026155 | 0.0 | 0.01 Modify | 0.016772 | 0.016772 | 0.016772 | 0.0 | 0.72 Other | | 0.2503 | | | 10.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48560 ave 48560 max 48560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48560 Ave neighs/atom = 418.621 Neighbor list builds = 80 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1840121 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1840121 -129.0958 -129.0958 24.4344 -16.500726 24.975285 64.828642 -129.0958 0 1840200 -129.09599 -129.09599 -0.019957049 -0.13615119 -1.6924197 1.7686998 -129.09599 0 1840300 -129.09599 -129.09599 -0.10022293 -0.11180222 -0.2251348 0.036268241 -129.09599 0 1840400 -129.096 -129.096 -0.11576803 -0.19700595 -0.20710054 0.056802402 -129.096 0 1840500 -129.096 -129.096 2.1502858e-05 0.00078214023 -0.00083352283 0.00011589118 -129.096 0 1840600 -129.096 -129.096 1.2817341e-09 1.6193526e-09 5.3855377e-10 1.687296e-09 -129.096 0 1840636 -129.096 -129.096 7.6761732e-10 -5.3272678e-09 3.9589336e-09 3.6711862e-09 -129.096 0 Loop time of 1.82276 on 1 procs for 515 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.095801359 -129.095995031 -129.095995031 Force two-norm initial, final = 0.203658 3.04145e-11 Force max component initial, final = 0.181264 1.48967e-11 Final line search alpha, max atom move = 1 1.48967e-11 Iterations, force evaluations = 515 1030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4248 | 1.4248 | 1.4248 | 0.0 | 78.17 Neigh | 0.14808 | 0.14808 | 0.14808 | 0.0 | 8.12 Comm | 0.05112 | 0.05112 | 0.05112 | 0.0 | 2.80 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.01 Modify | 0.000664 | 0.000664 | 0.000664 | 0.0 | 0.04 Other | | 0.198 | | | 10.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48592 ave 48592 max 48592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48592 Ave neighs/atom = 418.897 Neighbor list builds = 56 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1840636 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1840636 -129.09455 -129.09455 2.2345084 -3.4373261 2.7233229 7.4175285 -129.09455 0 1840700 -129.09455 -129.09455 -0.19604738 -0.38063658 -0.026442741 -0.18106282 -129.09455 0 1840800 -129.09455 -129.09455 0.078575987 0.040104465 0.034941237 0.16068226 -129.09455 0 1840900 -129.09455 -129.09455 0.0097489385 0.046686188 -0.0083222863 -0.0091170863 -129.09455 0 1841000 -129.09455 -129.09455 -8.1516293e-05 -0.0011541352 -0.0004843622 0.0013939486 -129.09455 0 1841071 -129.09455 -129.09455 0.00012157278 0.00013541478 0.00010752891 0.00012177466 -129.09455 0 Loop time of 1.44157 on 1 procs for 435 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.094548609 -129.094551516 -129.094551516 Force two-norm initial, final = 0.0246113 6.06976e-07 Force max component initial, final = 0.0207412 3.78657e-07 Final line search alpha, max atom move = 1 3.78657e-07 Iterations, force evaluations = 435 870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2023 | 1.2023 | 1.2023 | 0.0 | 83.40 Neigh | 0.0077708 | 0.0077708 | 0.0077708 | 0.0 | 0.54 Comm | 0.026253 | 0.026253 | 0.026253 | 0.0 | 1.82 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.01 Modify | 0.00055766 | 0.00055766 | 0.00055766 | 0.0 | 0.04 Other | | 0.2046 | | | 14.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48608 ave 48608 max 48608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48608 Ave neighs/atom = 419.034 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1841071 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1841071 -129.10449 -129.10449 -18.081352 12.221775 -18.344145 -48.121686 -129.10449 0 1841100 -129.10459 -129.10459 -0.0071218845 -3.0119518 -1.6983033 4.6888895 -129.10459 0 1841200 -129.1046 -129.1046 0.20625099 0.19126672 0.35276685 0.074719405 -129.1046 0 1841300 -129.1046 -129.1046 -0.010250277 -0.011500788 -0.0080341612 -0.011215881 -129.1046 0 1841400 -129.1046 -129.1046 -4.5674653e-05 -7.1718977e-05 2.9303789e-05 -9.4608772e-05 -129.1046 0 1841500 -129.1046 -129.1046 -4.7414474e-09 -2.5684431e-09 -6.9524447e-09 -4.7034543e-09 -129.1046 0 1841542 -129.1046 -129.1046 -2.2100145e-09 4.7943105e-10 -1.0490526e-09 -6.0604218e-09 -129.1046 0 Loop time of 1.49409 on 1 procs for 471 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.104494065 -129.104601938 -129.104601938 Force two-norm initial, final = 0.150889 3.7937e-11 Force max component initial, final = 0.134561 1.69467e-11 Final line search alpha, max atom move = 1 1.69467e-11 Iterations, force evaluations = 471 942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1131 | 1.1131 | 1.1131 | 0.0 | 74.50 Neigh | 0.11407 | 0.11407 | 0.11407 | 0.0 | 7.63 Comm | 0.099672 | 0.099672 | 0.099672 | 0.0 | 6.67 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.01 Modify | 0.00057197 | 0.00057197 | 0.00057197 | 0.0 | 0.04 Other | | 0.1665 | | | 11.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48624 ave 48624 max 48624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48624 Ave neighs/atom = 419.172 Neighbor list builds = 44 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1841542 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1841542 -129.12535 -129.12535 -39.427178 25.941713 -40.446188 -103.77706 -129.12535 0 1841600 -129.12582 -129.12582 1.7257268 5.9042827 -1.2835992 0.55649685 -129.12582 0 1841700 -129.12584 -129.12584 0.17352794 0.047219024 0.19965868 0.27370611 -129.12584 0 1841800 -129.12584 -129.12584 -0.081600297 -0.11802803 0.03779842 -0.16457128 -129.12584 0 1841900 -129.12584 -129.12584 -0.48594224 -0.44952678 -0.74087632 -0.2674236 -129.12584 0 1842000 -129.12584 -129.12584 -0.011731041 0.022886616 -0.010756085 -0.047323653 -129.12584 0 1842100 -129.12584 -129.12584 -0.0036218326 0.00057984756 0.013243749 -0.024689094 -129.12584 0 1842200 -129.12584 -129.12584 -0.00045248308 0.001553479 -0.00046960308 -0.0024413252 -129.12584 0 1842268 -129.12584 -129.12584 -0.00025559213 -0.00077313426 -0.0003988361 0.00040519397 -129.12584 0 Loop time of 1.95122 on 1 procs for 726 steps with 116 atoms 60.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.125347302 -129.125841055 -129.125841055 Force two-norm initial, final = 0.325718 3.1312e-06 Force max component initial, final = 0.290173 2.16144e-06 Final line search alpha, max atom move = 1 2.16144e-06 Iterations, force evaluations = 726 1452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.544 | 1.544 | 1.544 | 0.0 | 79.13 Neigh | 0.12436 | 0.12436 | 0.12436 | 0.0 | 6.37 Comm | 0.086684 | 0.086684 | 0.086684 | 0.0 | 4.44 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.01 Modify | 0.00084424 | 0.00084424 | 0.00084424 | 0.0 | 0.04 Other | | 0.1951 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48640 ave 48640 max 48640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48640 Ave neighs/atom = 419.31 Neighbor list builds = 64 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1842268 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1842268 -129.15631 -129.15631 -54.773712 42.56705 -60.032232 -146.85596 -129.15631 0 1842300 -129.15729 -129.15729 0.31486796 16.478024 6.1185416 -21.651961 -129.15729 0 1842400 -129.15736 -129.15736 1.6589623 1.6618093 4.9164576 -1.6013801 -129.15736 0 1842500 -129.15736 -129.15736 -0.040088958 0.051163988 -0.0068530033 -0.16457786 -129.15736 0 1842600 -129.15736 -129.15736 0.00058056056 0.014977778 -0.0060194463 -0.0072166498 -129.15736 0 1842700 -129.15736 -129.15736 -9.9060947e-06 -0.00032459598 0.00025111184 4.3765852e-05 -129.15736 0 1842800 -129.15736 -129.15736 -6.9003817e-08 2.4144948e-06 1.4389464e-06 -4.0604526e-06 -129.15736 0 1842900 -129.15736 -129.15736 -1.381192e-08 4.587519e-08 -6.6462935e-08 -2.0848014e-08 -129.15736 0 1842938 -129.15736 -129.15736 -7.4215271e-09 -7.2998736e-09 -8.114619e-09 -6.8500888e-09 -129.15736 0 Loop time of 2.05577 on 1 procs for 670 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.156310303 -129.157363092 -129.157363092 Force two-norm initial, final = 0.468111 4.48333e-11 Force max component initial, final = 0.410578 2.26838e-11 Final line search alpha, max atom move = 1 2.26838e-11 Iterations, force evaluations = 670 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.576 | 1.576 | 1.576 | 0.0 | 76.66 Neigh | 0.20147 | 0.20147 | 0.20147 | 0.0 | 9.80 Comm | 0.10393 | 0.10393 | 0.10393 | 0.0 | 5.06 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.01 Modify | 0.00070667 | 0.00070667 | 0.00070667 | 0.0 | 0.03 Other | | 0.1735 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48613 ave 48613 max 48613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48613 Ave neighs/atom = 419.078 Neighbor list builds = 112 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1842938 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1842938 -129.19543 -129.19543 -69.080337 56.035462 -80.122398 -183.15407 -129.19543 0 1843000 -129.19705 -129.19705 3.3080845 -1.4145525 7.9332989 3.4055071 -129.19705 0 1843100 -129.1971 -129.1971 -0.13094572 0.26988792 0.41345149 -1.0761766 -129.1971 0 1843200 -129.1971 -129.1971 -0.4124701 -0.19072998 -0.27956595 -0.76711438 -129.1971 0 1843300 -129.1971 -129.1971 0.88437997 1.8061455 0.76079994 0.086194485 -129.1971 0 1843400 -129.1971 -129.1971 -0.011816389 -0.01078279 -0.013441435 -0.011224941 -129.1971 0 1843500 -129.1971 -129.1971 -5.7730364e-05 -7.9818312e-05 -0.0020427806 0.0019494078 -129.1971 0 1843600 -129.1971 -129.1971 0.00010513263 0.00040807527 0.0028985989 -0.0029912763 -129.1971 0 1843700 -129.1971 -129.1971 2.5937574e-06 -0.00013979952 0.00019400974 -4.6428947e-05 -129.1971 0 1843794 -129.1971 -129.1971 -1.5168183e-09 -1.8042445e-09 -1.9562198e-09 -7.8999066e-10 -129.1971 0 Loop time of 2.46366 on 1 procs for 856 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.195434897 -129.197103045 -129.197103045 Force two-norm initial, final = 0.591348 1.06203e-11 Force max component initial, final = 0.511976 5.46748e-12 Final line search alpha, max atom move = 1 5.46748e-12 Iterations, force evaluations = 856 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.014 | 2.014 | 2.014 | 0.0 | 81.75 Neigh | 0.17994 | 0.17994 | 0.17994 | 0.0 | 7.30 Comm | 0.062942 | 0.062942 | 0.062942 | 0.0 | 2.55 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.01 Modify | 0.00089931 | 0.00089931 | 0.00089931 | 0.0 | 0.04 Other | | 0.2057 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48565 ave 48565 max 48565 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48565 Ave neighs/atom = 418.664 Neighbor list builds = 92 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1843794 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1843794 -129.23939 -129.23939 -77.703647 71.622947 -99.172067 -205.56182 -129.23939 0 1843800 -129.24073 -129.24073 -60.229722 -50.386496 -107.70687 -22.595799 -129.24073 0 1843900 -129.24148 -129.24148 -10.017802 -12.109545 -2.3022435 -15.641617 -129.24148 0 1844000 -129.24149 -129.24149 0.37942682 -0.073168179 0.44847877 0.76296988 -129.24149 0 1844100 -129.24149 -129.24149 0.16658662 0.62896262 0.32094411 -0.45014687 -129.24149 0 1844200 -129.24149 -129.24149 -0.062836396 -0.070146152 -0.081658778 -0.036704257 -129.24149 0 1844300 -129.24149 -129.24149 -0.16223071 -0.28936786 -0.074631452 -0.12269282 -129.24149 0 1844400 -129.24149 -129.24149 -0.067547588 -0.053729832 -0.072655382 -0.076257548 -129.24149 0 1844500 -129.24149 -129.24149 0.05189905 0.03677262 0.12133367 -0.0024091443 -129.24149 0 1844600 -129.24149 -129.24149 0.00097516547 0.0075301231 -0.0048480162 0.00024338947 -129.24149 0 1844643 -129.24149 -129.24149 -1.2237114e-05 -1.0558382e-05 -2.1894497e-05 -4.2584621e-06 -129.24149 0 Loop time of 2.4979 on 1 procs for 849 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.239387819 -129.241493734 -129.241493734 Force two-norm initial, final = 0.680317 6.35236e-07 Force max component initial, final = 0.574495 1.5418e-07 Final line search alpha, max atom move = 1 1.5418e-07 Iterations, force evaluations = 849 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9128 | 1.9128 | 1.9128 | 0.0 | 76.58 Neigh | 0.19952 | 0.19952 | 0.19952 | 0.0 | 7.99 Comm | 0.099867 | 0.099867 | 0.099867 | 0.0 | 4.00 Output | 0.00020671 | 0.00020671 | 0.00020671 | 0.0 | 0.01 Modify | 0.00085926 | 0.00085926 | 0.00085926 | 0.0 | 0.03 Other | | 0.2846 | | | 11.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48573 ave 48573 max 48573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48573 Ave neighs/atom = 418.733 Neighbor list builds = 96 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1844643 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1844643 -129.28253 -129.28253 -73.632625 89.264222 -115.87707 -194.28503 -129.28253 0 1844700 -129.28441 -129.28441 1.4276405 1.2223145 0.96619334 2.0944137 -129.28441 0 1844800 -129.28449 -129.28449 -0.83379283 -0.64419067 -0.089212884 -1.767975 -129.28449 0 1844900 -129.28449 -129.28449 -0.42996019 -0.33854107 -0.17704047 -0.77429902 -129.28449 0 1845000 -129.28449 -129.28449 0.0090796883 0.024966172 0.010474471 -0.0082015778 -129.28449 0 1845100 -129.28449 -129.28449 0.0020628306 0.0013767208 0.0019999784 0.0028117925 -129.28449 0 1845200 -129.28449 -129.28449 0.00038584054 0.00017872132 0.0004608309 0.00051796941 -129.28449 0 1845300 -129.28449 -129.28449 1.4224513e-06 8.1458077e-06 3.3390929e-06 -7.2175465e-06 -129.28449 0 1845400 -129.28449 -129.28449 1.0975941e-08 -2.796272e-07 8.5063098e-08 2.2749192e-07 -129.28449 0 Loop time of 2.2388 on 1 procs for 757 steps with 116 atoms 50.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.282529861 -129.284487896 -129.284487896 Force two-norm initial, final = 0.690363 1.16391e-09 Force max component initial, final = 0.542854 7.80985e-10 Final line search alpha, max atom move = 1 7.80985e-10 Iterations, force evaluations = 757 1514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8262 | 1.8262 | 1.8262 | 0.0 | 81.57 Neigh | 0.17286 | 0.17286 | 0.17286 | 0.0 | 7.72 Comm | 0.043184 | 0.043184 | 0.043184 | 0.0 | 1.93 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.01 Modify | 0.00079107 | 0.00079107 | 0.00079107 | 0.0 | 0.04 Other | | 0.1957 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48621 ave 48621 max 48621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48621 Ave neighs/atom = 419.147 Neighbor list builds = 86 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1845400 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1845400 -129.31566 -129.31566 -55.498017 107.50294 -127.49294 -146.50406 -129.31566 0 1845500 -129.3168 -129.3168 -10.840836 -18.527875 -18.07294 4.0783071 -129.3168 0 1845600 -129.31682 -129.31682 -0.0085992796 0.091879426 -0.32347709 0.20579983 -129.31682 0 1845700 -129.31682 -129.31682 0.0064157707 -0.099860942 0.22616872 -0.10706047 -129.31682 0 1845800 -129.31682 -129.31682 0.029045625 0.0077060321 0.0074948727 0.071935971 -129.31682 0 1845900 -129.31682 -129.31682 -0.00022229439 -0.0015626015 0.00090173489 -6.0165112e-06 -129.31682 0 1846000 -129.31682 -129.31682 -4.2093168e-06 -1.3994006e-06 -7.803445e-06 -3.4251048e-06 -129.31682 0 1846040 -129.31682 -129.31682 6.9436715e-07 1.5787621e-06 5.1887918e-07 -1.4539783e-08 -129.31682 0 Loop time of 2.35137 on 1 procs for 640 steps with 116 atoms 48.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.315657356 -129.316818689 -129.316818689 Force two-norm initial, final = 0.626982 5.5851e-09 Force max component initial, final = 0.409262 4.4085e-09 Final line search alpha, max atom move = 1 4.4085e-09 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6575 | 1.6575 | 1.6575 | 0.0 | 70.49 Neigh | 0.33985 | 0.33985 | 0.33985 | 0.0 | 14.45 Comm | 0.076245 | 0.076245 | 0.076245 | 0.0 | 3.24 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.01 Modify | 0.00077772 | 0.00077772 | 0.00077772 | 0.0 | 0.03 Other | | 0.2769 | | | 11.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48613 ave 48613 max 48613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48613 Ave neighs/atom = 419.078 Neighbor list builds = 120 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1846040 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1846040 -129.32677 -129.32677 -17.410201 125.04862 -130.57978 -46.69945 -129.32677 0 1846100 -129.32697 -129.32697 -0.41360584 -0.38919045 -0.29625356 -0.55537353 -129.32697 0 1846200 -129.32697 -129.32697 -0.23074891 -0.11481505 -0.29004562 -0.28738606 -129.32697 0 1846300 -129.32697 -129.32697 0.020587954 0.040403714 0.012729382 0.0086307676 -129.32697 0 1846400 -129.32697 -129.32697 0.030720109 0.029052018 0.012111338 0.05099697 -129.32697 0 1846500 -129.32697 -129.32697 -0.0009376604 -0.00031860484 -0.0012195564 -0.00127482 -129.32697 0 1846600 -129.32697 -129.32697 -9.4250691e-05 9.2277612e-05 -0.00027038627 -0.00010464342 -129.32697 0 1846692 -129.32697 -129.32697 -2.2939487e-07 -7.7109468e-08 -2.7961917e-07 -3.3145595e-07 -129.32697 0 Loop time of 1.99624 on 1 procs for 652 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.326766874 -129.326971974 -129.326971974 Force two-norm initial, final = 0.522405 3.65843e-09 Force max component initial, final = 0.364721 9.25802e-10 Final line search alpha, max atom move = 1 9.25802e-10 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6583 | 1.6583 | 1.6583 | 0.0 | 83.07 Neigh | 0.078652 | 0.078652 | 0.078652 | 0.0 | 3.94 Comm | 0.092659 | 0.092659 | 0.092659 | 0.0 | 4.64 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.01 Modify | 0.00073743 | 0.00073743 | 0.00073743 | 0.0 | 0.04 Other | | 0.1657 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48613 ave 48613 max 48613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48613 Ave neighs/atom = 419.078 Neighbor list builds = 36 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1846692 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1846692 -129.3042 -129.3042 39.858363 135.41832 -122.53918 106.69594 -129.3042 0 1846700 -129.30466 -129.30466 -12.54392 -1.5029847 -25.985336 -10.143438 -129.30466 0 1846800 -129.30482 -129.30482 0.19101387 1.8399709 1.2608181 -2.5277474 -129.30482 0 1846900 -129.30483 -129.30483 0.017683247 -0.0083441514 -0.11148882 0.17288271 -129.30483 0 1847000 -129.30483 -129.30483 0.080535324 0.021187962 0.065571976 0.15484603 -129.30483 0 1847100 -129.30483 -129.30483 0.00016385653 -0.00092198806 0.020595862 -0.019182305 -129.30483 0 1847200 -129.30483 -129.30483 0.00051777792 -0.0021778421 0.0057799363 -0.0020487605 -129.30483 0 1847300 -129.30483 -129.30483 8.0089172e-06 2.4088849e-05 5.5194428e-05 -5.5256526e-05 -129.30483 0 1847303 -129.30483 -129.30483 -0.0001270819 0.00040052472 -0.00054611378 -0.00023565665 -129.30483 0 Loop time of 2.03282 on 1 procs for 611 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.304199088 -129.30482906 -129.30482906 Force two-norm initial, final = 0.594641 2.00994e-06 Force max component initial, final = 0.378218 1.52585e-06 Final line search alpha, max atom move = 1 1.52585e-06 Iterations, force evaluations = 611 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5361 | 1.5361 | 1.5361 | 0.0 | 75.57 Neigh | 0.21629 | 0.21629 | 0.21629 | 0.0 | 10.64 Comm | 0.10849 | 0.10849 | 0.10849 | 0.0 | 5.34 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.01 Modify | 0.00071526 | 0.00071526 | 0.00071526 | 0.0 | 0.04 Other | | 0.171 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48613 ave 48613 max 48613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48613 Ave neighs/atom = 419.078 Neighbor list builds = 96 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1847303 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1847303 -129.24324 -129.24324 107.85621 134.19443 -102.97794 292.35214 -129.24324 0 1847400 -129.24705 -129.24705 8.3758534 1.5116369 16.343438 7.2724856 -129.24705 0 1847500 -129.24713 -129.24713 0.6634928 0.93389114 0.7080144 0.34857285 -129.24713 0 1847600 -129.24713 -129.24713 -0.17850735 -0.40500324 -0.37137793 0.24085914 -129.24713 0 1847700 -129.24713 -129.24713 -0.17658161 -0.18748312 -0.31536455 -0.026897156 -129.24713 0 1847800 -129.24713 -129.24713 0.000124052 -0.044766451 0.080427776 -0.035289169 -129.24713 0 1847900 -129.24713 -129.24713 0.016349587 -0.030654258 0.036960126 0.042742893 -129.24713 0 1847946 -129.24713 -129.24713 -0.0044066076 -0.0037901733 -0.0057477127 -0.0036819369 -129.24713 0 Loop time of 2.17551 on 1 procs for 643 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.243244002 -129.247126286 -129.247126286 Force two-norm initial, final = 0.961511 2.50761e-05 Force max component initial, final = 0.816612 1.60629e-05 Final line search alpha, max atom move = 1 1.60629e-05 Iterations, force evaluations = 643 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6282 | 1.6282 | 1.6282 | 0.0 | 74.84 Neigh | 0.26842 | 0.26842 | 0.26842 | 0.0 | 12.34 Comm | 0.082737 | 0.082737 | 0.082737 | 0.0 | 3.80 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.01 Modify | 0.00078225 | 0.00078225 | 0.00078225 | 0.0 | 0.04 Other | | 0.1952 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48621 ave 48621 max 48621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48621 Ave neighs/atom = 419.147 Neighbor list builds = 110 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1847946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1847946 -129.15075 -129.15075 168.94235 117.0606 -77.431343 467.19779 -129.15075 0 1848000 -129.15949 -129.15949 -3.6065299 -3.0274759 -4.5144139 -3.2777 -129.15949 0 1848100 -129.15993 -129.15993 -2.6263124 1.1306334 -6.1628167 -2.8467538 -129.15993 0 1848200 -129.15995 -129.15995 -0.88467722 -0.69138538 -1.5483712 -0.41427511 -129.15995 0 1848300 -129.15995 -129.15995 0.06185503 0.023988168 0.0030325612 0.15854436 -129.15995 0 1848400 -129.15995 -129.15995 0.0072038473 -0.096199893 0.085135875 0.03267556 -129.15995 0 1848500 -129.15995 -129.15995 -0.0034214573 -0.010989168 0.0060754034 -0.0053506076 -129.15995 0 1848600 -129.15995 -129.15995 0.0012978203 -0.00099926554 0.006650493 -0.0017577666 -129.15995 0 1848700 -129.15995 -129.15995 -8.3651608e-05 -0.00048626 0.0023190968 -0.0020837916 -129.15995 0 1848737 -129.15995 -129.15995 3.7022727e-05 -0.00072546503 -2.8003078e-05 0.00086453629 -129.15995 0 Loop time of 2.70597 on 1 procs for 791 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.150752309 -129.159946897 -129.159946897 Force two-norm initial, final = 1.39428 3.17558e-06 Force max component initial, final = 1.30536 2.41523e-06 Final line search alpha, max atom move = 1 2.41523e-06 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0809 | 2.0809 | 2.0809 | 0.0 | 76.90 Neigh | 0.36579 | 0.36579 | 0.36579 | 0.0 | 13.52 Comm | 0.069441 | 0.069441 | 0.069441 | 0.0 | 2.57 Output | 0.00019813 | 0.00019813 | 0.00019813 | 0.0 | 0.01 Modify | 0.00094581 | 0.00094581 | 0.00094581 | 0.0 | 0.03 Other | | 0.1887 | | | 6.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48557 ave 48557 max 48557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48557 Ave neighs/atom = 418.595 Neighbor list builds = 156 Dangerous builds = 105 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1848737 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1848737 -129.04137 -129.04137 210.27415 88.450787 -52.333279 594.70493 -129.04137 0 1848800 -129.05479 -129.05479 0.98543784 9.2838562 0.084473039 -6.4120157 -129.05479 0 1848900 -129.05524 -129.05524 0.46755405 0.33924811 0.33214059 0.73127346 -129.05524 0 1849000 -129.05525 -129.05525 -0.019885922 -0.89397657 0.65061275 0.18370606 -129.05525 0 1849100 -129.05525 -129.05525 -1.5213364 -0.63292475 -3.253041 -0.6780436 -129.05525 0 1849200 -129.05525 -129.05525 0.17279852 0.14359938 0.44567296 -0.070876795 -129.05525 0 1849300 -129.05525 -129.05525 0.0066551943 0.080585231 -0.1358553 0.075235653 -129.05525 0 1849400 -129.05525 -129.05525 0.0068218643 -0.0038095475 0.010101099 0.014174041 -129.05525 0 1849500 -129.05525 -129.05525 -0.00039713281 0.0066335657 -0.0061535745 -0.0016713897 -129.05525 0 1849600 -129.05525 -129.05525 -7.2359102e-05 0.00064625068 -0.00017168079 -0.00069164719 -129.05525 0 1849700 -129.05525 -129.05525 -8.1037998e-07 1.1048024e-05 -1.3238829e-05 -2.4033448e-07 -129.05525 0 1849752 -129.05525 -129.05525 -4.7200768e-07 -2.1890448e-06 9.7260089e-07 -1.9957916e-07 -129.05525 0 Loop time of 3.34618 on 1 procs for 1015 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.041373362 -129.055252489 -129.055252489 Force two-norm initial, final = 1.72638 7.80033e-09 Force max component initial, final = 1.66235 6.1228e-09 Final line search alpha, max atom move = 1 6.1228e-09 Iterations, force evaluations = 1015 2030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5532 | 2.5532 | 2.5532 | 0.0 | 76.30 Neigh | 0.2927 | 0.2927 | 0.2927 | 0.0 | 8.75 Comm | 0.092472 | 0.092472 | 0.092472 | 0.0 | 2.76 Output | 0.00026822 | 0.00026822 | 0.00026822 | 0.0 | 0.01 Modify | 0.0011868 | 0.0011868 | 0.0011868 | 0.0 | 0.04 Other | | 0.4064 | | | 12.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48541 ave 48541 max 48541 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48541 Ave neighs/atom = 418.457 Neighbor list builds = 149 Dangerous builds = 99 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1849752 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1849752 -128.92891 -128.92891 226.50334 57.772516 -31.946937 653.68443 -128.92891 0 1849800 -128.94429 -128.94429 -82.042627 -103.32578 -80.923573 -61.878532 -128.94429 0 1849900 -128.94499 -128.94499 0.51172169 0.48190289 0.54115329 0.51210888 -128.94499 0 1850000 -128.94501 -128.94501 -0.063469114 -0.043340234 0.13985611 -0.28692322 -128.94501 0 1850100 -128.94501 -128.94501 -0.21520871 -0.13115891 -0.085292545 -0.42917467 -128.94501 0 1850200 -128.94501 -128.94501 -0.00078628418 -0.0031996416 0.00019955785 0.00064123121 -128.94501 0 1850300 -128.94501 -128.94501 -0.00040349322 0.0019324172 -0.00086876592 -0.002274131 -128.94501 0 1850400 -128.94501 -128.94501 -0.00019286292 7.9062173e-05 -0.0013367909 0.00067913992 -128.94501 0 1850500 -128.94501 -128.94501 -3.2152624e-07 -1.0702606e-06 -1.0499538e-06 1.1556356e-06 -128.94501 0 1850582 -128.94501 -128.94501 3.1411151e-09 4.3087379e-09 5.5254558e-09 -4.1084829e-10 -128.94501 0 Loop time of 2.77493 on 1 procs for 830 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.928906864 -128.945014234 -128.945014234 Force two-norm initial, final = 1.87989 2.25707e-11 Force max component initial, final = 1.82823 1.54632e-11 Final line search alpha, max atom move = 1 1.54632e-11 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0558 | 2.0558 | 2.0558 | 0.0 | 74.09 Neigh | 0.31605 | 0.31605 | 0.31605 | 0.0 | 11.39 Comm | 0.095353 | 0.095353 | 0.095353 | 0.0 | 3.44 Output | 0.00024176 | 0.00024176 | 0.00024176 | 0.0 | 0.01 Modify | 0.00098085 | 0.00098085 | 0.00098085 | 0.0 | 0.04 Other | | 0.3065 | | | 11.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48493 ave 48493 max 48493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48493 Ave neighs/atom = 418.043 Neighbor list builds = 162 Dangerous builds = 112 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1850582 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1850582 -128.82229 -128.82229 219.08179 24.275284 -18.603466 651.57356 -128.82229 0 1850600 -128.8358 -128.8358 -7.3162809 -2.6387928 10.595138 -29.905188 -128.8358 0 1850700 -128.838 -128.838 2.1830443 7.0432935 -3.7718263 3.2776657 -128.838 0 1850800 -128.83804 -128.83804 -0.096686372 -0.070373686 -0.08145371 -0.13823172 -128.83804 0 1850900 -128.83805 -128.83805 0.15315173 0.19053278 0.12415567 0.14476672 -128.83805 0 1851000 -128.83805 -128.83805 -0.17385657 -0.078246742 -0.39847388 -0.044849107 -128.83805 0 1851100 -128.83805 -128.83805 0.031535081 0.14437162 -0.14416988 0.094403509 -128.83805 0 1851200 -128.83805 -128.83805 0.023355364 0.026654413 -0.011503421 0.0549151 -128.83805 0 1851300 -128.83805 -128.83805 -0.00046675231 -0.036311004 0.028951749 0.005958998 -128.83805 0 1851400 -128.83805 -128.83805 0.032922128 0.028535655 0.053043951 0.017186779 -128.83805 0 1851446 -128.83805 -128.83805 -0.02799627 -0.0064085941 -0.028185745 -0.04939447 -128.83805 0 Loop time of 2.94647 on 1 procs for 864 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.822287338 -128.838046811 -128.838046811 Force two-norm initial, final = 1.86699 0.000169148 Force max component initial, final = 1.82348 0.000138225 Final line search alpha, max atom move = 1 0.000138225 Iterations, force evaluations = 864 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2659 | 2.2659 | 2.2659 | 0.0 | 76.90 Neigh | 0.31295 | 0.31295 | 0.31295 | 0.0 | 10.62 Comm | 0.06989 | 0.06989 | 0.06989 | 0.0 | 2.37 Output | 0.00021553 | 0.00021553 | 0.00021553 | 0.0 | 0.01 Modify | 0.0010469 | 0.0010469 | 0.0010469 | 0.0 | 0.04 Other | | 0.2964 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48533 ave 48533 max 48533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48533 Ave neighs/atom = 418.388 Neighbor list builds = 149 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1851446 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1851446 -128.72544 -128.72544 203.95828 2.583432 -8.6619191 617.95334 -128.72544 0 1851500 -128.73887 -128.73887 -5.3904202 0.39985216 -13.362802 -3.2083106 -128.73887 0 1851600 -128.73939 -128.73939 -0.24514059 -0.11138426 -0.3184696 -0.3055679 -128.73939 0 1851700 -128.73939 -128.73939 -0.61108844 -0.56580221 -0.87952192 -0.38794118 -128.73939 0 1851800 -128.7394 -128.7394 -0.47036706 -0.9625221 -0.36601293 -0.082566159 -128.7394 0 1851900 -128.7394 -128.7394 -0.0167507 -0.035332209 -0.0024992408 -0.012420651 -128.7394 0 1852000 -128.7394 -128.7394 -0.016027676 -0.044708333 0.020928894 -0.02430359 -128.7394 0 1852100 -128.7394 -128.7394 -0.0018230503 -0.00051458095 -0.0032263465 -0.0017282234 -128.7394 0 1852200 -128.7394 -128.7394 0.0047931733 0.0013101002 0.0040875963 0.0089818235 -128.7394 0 1852300 -128.7394 -128.7394 1.0555839e-08 -3.2181386e-07 -3.9188516e-07 7.4536653e-07 -128.7394 0 1852398 -128.7394 -128.7394 -3.7004822e-09 -7.5378423e-10 -5.5459783e-09 -4.8016841e-09 -128.7394 0 Loop time of 3.03653 on 1 procs for 952 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.725437464 -128.73939555 -128.73939555 Force two-norm initial, final = 1.76874 4.72501e-11 Force max component initial, final = 1.73049 1.55393e-11 Final line search alpha, max atom move = 1 1.55393e-11 Iterations, force evaluations = 952 1904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2567 | 2.2567 | 2.2567 | 0.0 | 74.32 Neigh | 0.25449 | 0.25449 | 0.25449 | 0.0 | 8.38 Comm | 0.13992 | 0.13992 | 0.13992 | 0.0 | 4.61 Output | 0.00022602 | 0.00022602 | 0.00022602 | 0.0 | 0.01 Modify | 0.0011084 | 0.0011084 | 0.0011084 | 0.0 | 0.04 Other | | 0.384 | | | 12.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48469 ave 48469 max 48469 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48469 Ave neighs/atom = 417.836 Neighbor list builds = 118 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1852398 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1852398 -128.64002 -128.64002 185.37713 -5.9769784 -3.5664277 565.6748 -128.64002 0 1852400 -128.64074 -128.64074 -4.0244212 25.82261 28.522414 -66.418288 -128.64074 0 1852500 -128.6514 -128.6514 -11.256639 -17.955788 -5.8907622 -9.9233658 -128.6514 0 1852600 -128.65158 -128.65158 -0.77792238 -0.20614697 -4.0299675 1.9023473 -128.65158 0 1852700 -128.65159 -128.65159 0.16632142 0.59012817 0.042931687 -0.13409559 -128.65159 0 1852800 -128.65159 -128.65159 0.11125111 0.059085693 0.05080737 0.22386026 -128.65159 0 1852900 -128.65159 -128.65159 0.11343431 0.10602007 0.2035226 0.030760267 -128.65159 0 1853000 -128.65159 -128.65159 0.049638361 -0.032018955 0.075592199 0.10534184 -128.65159 0 1853100 -128.65159 -128.65159 0.025728427 0.023102023 0.018398698 0.035684561 -128.65159 0 1853200 -128.65159 -128.65159 0.00326948 0.0032587838 0.0050573257 0.0014923305 -128.65159 0 1853300 -128.65159 -128.65159 0.00051901711 -0.00097848713 0.0013621081 0.0011734304 -128.65159 0 1853400 -128.65159 -128.65159 9.2091307e-06 1.4460962e-05 3.8314945e-06 9.3349356e-06 -128.65159 0 1853442 -128.65159 -128.65159 1.2858109e-07 -1.8682021e-07 -1.1706291e-07 6.8962639e-07 -128.65159 0 Loop time of 3.41147 on 1 procs for 1044 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.640017061 -128.651589631 -128.651589631 Force two-norm initial, final = 1.61864 5.071e-09 Force max component initial, final = 1.58507 1.93235e-09 Final line search alpha, max atom move = 1 1.93235e-09 Iterations, force evaluations = 1044 2088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5914 | 2.5914 | 2.5914 | 0.0 | 75.96 Neigh | 0.35314 | 0.35314 | 0.35314 | 0.0 | 10.35 Comm | 0.15457 | 0.15457 | 0.15457 | 0.0 | 4.53 Output | 0.00030804 | 0.00030804 | 0.00030804 | 0.0 | 0.01 Modify | 0.0012333 | 0.0012333 | 0.0012333 | 0.0 | 0.04 Other | | 0.3108 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48423 ave 48423 max 48423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48423 Ave neighs/atom = 417.44 Neighbor list builds = 135 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1853442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1853442 -128.56647 -128.56647 161.59943 -15.448795 -1.2638511 501.51094 -128.56647 0 1853500 -128.57516 -128.57516 10.418817 13.45924 11.313345 6.4838665 -128.57516 0 1853600 -128.57552 -128.57552 -0.7924245 -0.61462733 -1.1047111 -0.65793505 -128.57552 0 1853700 -128.57552 -128.57552 0.87292527 1.3758571 0.46685586 0.77606282 -128.57552 0 1853800 -128.57552 -128.57552 -0.008038153 -0.44538409 -0.1115454 0.53281503 -128.57552 0 1853900 -128.57552 -128.57552 0.01299784 0.0067792842 0.015078819 0.017135417 -128.57552 0 1854000 -128.57552 -128.57552 0.025709153 0.096392608 0.0012777457 -0.020542895 -128.57552 0 1854100 -128.57552 -128.57552 0.00054857017 0.00092505 -0.00036965832 0.0010903188 -128.57552 0 1854200 -128.57552 -128.57552 3.5789889e-05 3.0269938e-05 3.3667892e-05 4.3431837e-05 -128.57552 0 1854216 -128.57552 -128.57552 4.2573303e-05 0.00041083801 -0.00042276447 0.00013964638 -128.57552 0 Loop time of 2.57875 on 1 procs for 774 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.566470779 -128.575519457 -128.575519457 Force two-norm initial, final = 1.4353 1.72657e-06 Force max component initial, final = 1.4061 1.18588e-06 Final line search alpha, max atom move = 1 1.18588e-06 Iterations, force evaluations = 774 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0309 | 2.0309 | 2.0309 | 0.0 | 78.75 Neigh | 0.21375 | 0.21375 | 0.21375 | 0.0 | 8.29 Comm | 0.078159 | 0.078159 | 0.078159 | 0.0 | 3.03 Output | 0.00022316 | 0.00022316 | 0.00022316 | 0.0 | 0.01 Modify | 0.00091624 | 0.00091624 | 0.00091624 | 0.0 | 0.04 Other | | 0.2548 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48335 ave 48335 max 48335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48335 Ave neighs/atom = 416.681 Neighbor list builds = 110 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1854216 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1854216 -128.50435 -128.50435 135.35186 -21.695946 0.3685644 427.38295 -128.50435 0 1854300 -128.51088 -128.51088 10.016283 -10.407087 44.380459 -3.9245231 -128.51088 0 1854400 -128.51103 -128.51103 -0.30946291 -0.21151491 -0.39791353 -0.31896028 -128.51103 0 1854500 -128.51103 -128.51103 0.34306844 0.1562816 0.65038584 0.22253786 -128.51103 0 1854600 -128.51103 -128.51103 0.066009976 0.055494817 0.051736481 0.090798631 -128.51103 0 1854700 -128.51103 -128.51103 0.22326282 0.41559982 0.11105247 0.14313618 -128.51103 0 1854800 -128.51103 -128.51103 0.070550173 0.13026942 0.073973403 0.0074077 -128.51103 0 1854900 -128.51103 -128.51103 0.048728574 0.046000038 0.095744826 0.004440859 -128.51103 0 1855000 -128.51103 -128.51103 -0.16637978 -0.18089801 -0.26529914 -0.052942182 -128.51103 0 1855100 -128.51103 -128.51103 -0.00032139501 -0.00024169139 5.7239755e-05 -0.00077973339 -128.51103 0 1855200 -128.51103 -128.51103 -1.0256818e-05 3.0279851e-06 -2.7860817e-05 -5.9376209e-06 -128.51103 0 1855300 -128.51103 -128.51103 -5.9873023e-09 -6.6348354e-07 5.3414558e-07 1.1137605e-07 -128.51103 0 1855346 -128.51103 -128.51103 -1.2135553e-08 -1.244926e-08 -1.1054193e-08 -1.2903204e-08 -128.51103 0 Loop time of 3.18299 on 1 procs for 1130 steps with 116 atoms 54.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.504345944 -128.511029945 -128.511029945 Force two-norm initial, final = 1.22441 8.12827e-11 Force max component initial, final = 1.19891 3.61963e-11 Final line search alpha, max atom move = 1 3.61963e-11 Iterations, force evaluations = 1130 2260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5265 | 2.5265 | 2.5265 | 0.0 | 79.37 Neigh | 0.23094 | 0.23094 | 0.23094 | 0.0 | 7.26 Comm | 0.0954 | 0.0954 | 0.0954 | 0.0 | 3.00 Output | 0.00028563 | 0.00028563 | 0.00028563 | 0.0 | 0.01 Modify | 0.0012918 | 0.0012918 | 0.0012918 | 0.0 | 0.04 Other | | 0.3286 | | | 10.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48263 ave 48263 max 48263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48263 Ave neighs/atom = 416.06 Neighbor list builds = 100 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1855346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1855346 -128.4529 -128.4529 111.84841 -22.695243 1.3955408 356.84494 -128.4529 0 1855400 -128.45749 -128.45749 -5.7294918 -8.7251454 4.3121704 -12.775501 -128.45749 0 1855500 -128.4576 -128.4576 0.012534229 -0.44799323 -0.80175115 1.2873471 -128.4576 0 1855600 -128.4576 -128.4576 -0.32248251 -0.33927955 0.046983384 -0.67515138 -128.4576 0 1855700 -128.4576 -128.4576 -0.3506558 0.12638977 -0.07231147 -1.1060457 -128.4576 0 1855800 -128.45761 -128.45761 0.0006698719 0.0039816737 0.0050517834 -0.0070238414 -128.45761 0 1855900 -128.45761 -128.45761 4.6713626e-05 0.00043706953 -0.00083101095 0.0005340823 -128.45761 0 1856000 -128.45761 -128.45761 1.3897917e-07 1.2090064e-08 2.4807531e-07 1.5677214e-07 -128.45761 0 1856100 -128.45761 -128.45761 8.3252712e-09 5.5618825e-10 1.0195421e-08 1.4224204e-08 -128.45761 0 1856200 -128.45761 -128.45761 5.6064697e-09 8.2693788e-09 -6.3650429e-09 1.4915073e-08 -128.45761 0 1856232 -128.45761 -128.45761 9.6894812e-10 1.1135819e-10 2.025384e-09 7.7010215e-10 -128.45761 0 Loop time of 1.41648 on 1 procs for 886 steps with 116 atoms 92.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.452897993 -128.45760538 -128.45760538 Force two-norm initial, final = 1.02307 6.22341e-12 Force max component initial, final = 1.0015 5.68631e-12 Final line search alpha, max atom move = 1 5.68631e-12 Iterations, force evaluations = 886 1772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1169 | 1.1169 | 1.1169 | 0.0 | 78.85 Neigh | 0.10024 | 0.10024 | 0.10024 | 0.0 | 7.08 Comm | 0.050001 | 0.050001 | 0.050001 | 0.0 | 3.53 Output | 0.00021219 | 0.00021219 | 0.00021219 | 0.0 | 0.01 Modify | 0.00092363 | 0.00092363 | 0.00092363 | 0.0 | 0.07 Other | | 0.1482 | | | 10.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48199 ave 48199 max 48199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48199 Ave neighs/atom = 415.509 Neighbor list builds = 101 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1856232 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1856232 -128.41161 -128.41161 87.61023 -24.22262 0.26753138 286.78578 -128.41161 0 1856300 -128.41458 -128.41458 11.338541 19.954534 -0.24048217 14.301572 -128.41458 0 1856400 -128.4147 -128.4147 -1.78588 -2.310682 -2.6202289 -0.42672896 -128.4147 0 1856500 -128.4147 -128.4147 0.10599779 0.10863212 0.083429062 0.12593219 -128.4147 0 1856600 -128.4147 -128.4147 0.25109261 0.13811666 0.10388347 0.5112777 -128.4147 0 1856700 -128.4147 -128.4147 -0.0038098522 -0.080428105 0.013788113 0.055210435 -128.4147 0 1856800 -128.4147 -128.4147 -0.0088332917 -0.016275008 0.002523263 -0.012748131 -128.4147 0 1856818 -128.4147 -128.4147 -0.0093273368 0.011184145 -0.029115202 -0.010050954 -128.4147 0 Loop time of 1.33575 on 1 procs for 586 steps with 116 atoms 65.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.41161021 -128.414698726 -128.414698726 Force two-norm initial, final = 0.823534 9.65918e-05 Force max component initial, final = 0.805193 8.17688e-05 Final line search alpha, max atom move = 1 8.17688e-05 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0671 | 1.0671 | 1.0671 | 0.0 | 79.89 Neigh | 0.1098 | 0.1098 | 0.1098 | 0.0 | 8.22 Comm | 0.034842 | 0.034842 | 0.034842 | 0.0 | 2.61 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.01 Modify | 0.00059915 | 0.00059915 | 0.00059915 | 0.0 | 0.04 Other | | 0.1232 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48199 ave 48199 max 48199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48199 Ave neighs/atom = 415.509 Neighbor list builds = 119 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1856818 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1856818 -128.37985 -128.37985 68.386816 -17.348368 1.0282597 221.48056 -128.37985 0 1856900 -128.38167 -128.38167 -0.53551657 1.0289092 -1.1901732 -1.4452856 -128.38167 0 1857000 -128.38172 -128.38172 2.1894779 0.36891325 5.7682598 0.43126072 -128.38172 0 1857100 -128.38172 -128.38172 -0.092108021 -0.18112623 0.069777241 -0.16497507 -128.38172 0 1857200 -128.38172 -128.38172 0.11341393 0.17794485 -0.12473618 0.28703312 -128.38172 0 1857300 -128.38172 -128.38172 0.00017475585 0.00037021569 0.0042227525 -0.0040687006 -128.38172 0 1857400 -128.38172 -128.38172 -0.00025901321 -0.00034232667 -0.00030893874 -0.00012577422 -128.38172 0 1857500 -128.38172 -128.38172 9.5479973e-05 0.00011861513 9.6332977e-05 7.149181e-05 -128.38172 0 1857600 -128.38172 -128.38172 -7.8661333e-09 -3.2368795e-08 1.6004399e-08 -7.2340038e-09 -128.38172 0 1857700 -128.38172 -128.38172 4.1340506e-09 3.2577603e-09 2.7683721e-09 6.3760193e-09 -128.38172 0 1857734 -128.38172 -128.38172 1.7858624e-09 -1.6214638e-11 2.4181783e-09 2.9556234e-09 -128.38172 0 Loop time of 2.7229 on 1 procs for 916 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.379853472 -128.38171591 -128.38171591 Force two-norm initial, final = 0.635664 1.4804e-11 Force max component initial, final = 0.62204 8.30108e-12 Final line search alpha, max atom move = 1 8.30108e-12 Iterations, force evaluations = 916 1832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1659 | 2.1659 | 2.1659 | 0.0 | 79.54 Neigh | 0.26384 | 0.26384 | 0.26384 | 0.0 | 9.69 Comm | 0.064317 | 0.064317 | 0.064317 | 0.0 | 2.36 Output | 0.00021696 | 0.00021696 | 0.00021696 | 0.0 | 0.01 Modify | 0.00099874 | 0.00099874 | 0.00099874 | 0.0 | 0.04 Other | | 0.2276 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48199 ave 48199 max 48199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48199 Ave neighs/atom = 415.509 Neighbor list builds = 108 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1857734 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1857734 -128.35719 -128.35719 47.350944 -14.019877 0.12161061 155.9511 -128.35719 0 1857800 -128.35811 -128.35811 0.1360031 -1.0165232 -0.15071436 1.5752469 -128.35811 0 1857900 -128.35814 -128.35814 0.21414452 0.19145605 0.26553814 0.18543936 -128.35814 0 1858000 -128.35814 -128.35814 -0.098584273 -0.17840687 -0.13670524 0.019359287 -128.35814 0 1858100 -128.35814 -128.35814 -0.017547843 0.079604957 -0.029780471 -0.10246801 -128.35814 0 1858200 -128.35814 -128.35814 0.002685355 0.034744365 -0.01981942 -0.0068688802 -128.35814 0 1858242 -128.35814 -128.35814 -0.00040311843 0.0021799163 -0.0022934683 -0.0010958034 -128.35814 0 Loop time of 1.52125 on 1 procs for 508 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.357188106 -128.358138455 -128.358138455 Force two-norm initial, final = 0.448168 2.31157e-05 Force max component initial, final = 0.43811 6.44406e-06 Final line search alpha, max atom move = 1 6.44406e-06 Iterations, force evaluations = 508 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.109 | 1.109 | 1.109 | 0.0 | 72.90 Neigh | 0.21031 | 0.21031 | 0.21031 | 0.0 | 13.82 Comm | 0.061367 | 0.061367 | 0.061367 | 0.0 | 4.03 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.01 Modify | 0.00056267 | 0.00056267 | 0.00056267 | 0.0 | 0.04 Other | | 0.1399 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48231 ave 48231 max 48231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48231 Ave neighs/atom = 415.784 Neighbor list builds = 84 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1858242 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1858242 -128.34336 -128.34336 28.344593 -9.9856435 0.50941935 94.510004 -128.34336 0 1858300 -128.34369 -128.34369 -6.3432435 -16.490863 -6.7779496 4.2390824 -128.34369 0 1858400 -128.34371 -128.34371 -0.61746045 0.43838917 -6.3176414 4.0268709 -128.34371 0 1858500 -128.34371 -128.34371 -0.11881679 -0.77669945 0.50891005 -0.088660964 -128.34371 0 1858600 -128.34372 -128.34372 -0.18504318 -0.15593145 -0.21373062 -0.18546747 -128.34372 0 1858700 -128.34372 -128.34372 -0.082569001 -0.12857062 -0.056146922 -0.062989464 -128.34372 0 1858800 -128.34372 -128.34372 -0.00032874787 0.00094888247 -0.0010164538 -0.00091867227 -128.34372 0 1858900 -128.34372 -128.34372 -1.4023148e-05 -0.00011228095 0.00016771591 -9.7504403e-05 -128.34372 0 1859000 -128.34372 -128.34372 -7.0452056e-08 5.8633847e-07 7.1752768e-07 -1.5152223e-06 -128.34372 0 1859028 -128.34372 -128.34372 3.5595413e-09 2.0180658e-09 5.1139354e-09 3.5466227e-09 -128.34372 0 Loop time of 2.36876 on 1 procs for 786 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.343357994 -128.343715486 -128.343715486 Force two-norm initial, final = 0.272074 2.70013e-11 Force max component initial, final = 0.265554 1.43706e-11 Final line search alpha, max atom move = 1 1.43706e-11 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7947 | 1.7947 | 1.7947 | 0.0 | 75.76 Neigh | 0.22062 | 0.22062 | 0.22062 | 0.0 | 9.31 Comm | 0.081549 | 0.081549 | 0.081549 | 0.0 | 3.44 Output | 0.0002048 | 0.0002048 | 0.0002048 | 0.0 | 0.01 Modify | 0.00083232 | 0.00083232 | 0.00083232 | 0.0 | 0.04 Other | | 0.2709 | | | 11.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48263 ave 48263 max 48263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48263 Ave neighs/atom = 416.06 Neighbor list builds = 126 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1859028 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1859028 -128.33804 -128.33804 12.074249 -0.2755797 -1.0435523 37.541878 -128.33804 0 1859100 -128.3381 -128.3381 0.42408116 0.72730261 -0.24877093 0.7937118 -128.3381 0 1859200 -128.3381 -128.3381 0.61700395 0.45164115 0.78458869 0.614782 -128.3381 0 1859300 -128.3381 -128.3381 -0.044474025 -0.034889724 -0.045866901 -0.05266545 -128.3381 0 1859400 -128.3381 -128.3381 -8.5576731e-05 -0.0030496996 -4.3474221e-05 0.0028364437 -128.3381 0 1859500 -128.3381 -128.3381 -3.5940673e-07 -7.1090606e-06 3.7295315e-05 -3.1264475e-05 -128.3381 0 1859600 -128.3381 -128.3381 -2.5943053e-07 7.1343229e-08 -5.3765216e-07 -3.1198266e-07 -128.3381 0 1859700 -128.3381 -128.3381 -2.0028327e-09 -8.3130139e-09 5.120595e-09 -2.8160791e-09 -128.3381 0 1859757 -128.3381 -128.3381 4.0784809e-09 8.7280654e-09 -1.4967289e-08 1.8474667e-08 -128.3381 0 Loop time of 2.02001 on 1 procs for 729 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.338044565 -128.338100004 -128.338100004 Force two-norm initial, final = 0.107441 7.13176e-11 Force max component initial, final = 0.105497 5.19161e-11 Final line search alpha, max atom move = 1 5.19161e-11 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6743 | 1.6743 | 1.6743 | 0.0 | 82.89 Neigh | 0.030492 | 0.030492 | 0.030492 | 0.0 | 1.51 Comm | 0.068058 | 0.068058 | 0.068058 | 0.0 | 3.37 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.01 Modify | 0.000772 | 0.000772 | 0.000772 | 0.0 | 0.04 Other | | 0.2462 | | | 12.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48247 ave 48247 max 48247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48247 Ave neighs/atom = 415.922 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1859757 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1859757 -128.34123 -128.34123 -6.998225 1.0306738 -1.0841686 -20.94118 -128.34123 0 1859800 -128.34125 -128.34125 -1.0280977 -1.6680206 1.6450186 -3.0612911 -128.34125 0 1859900 -128.34125 -128.34125 -0.017770754 -0.0053081326 -0.049496244 0.001492116 -128.34125 0 1860000 -128.34125 -128.34125 -0.0051074681 -0.0021588835 -0.00018602726 -0.012977494 -128.34125 0 1860100 -128.34125 -128.34125 -0.0004423141 -0.00042976332 -0.00097494692 7.7767934e-05 -128.34125 0 1860200 -128.34125 -128.34125 -1.1214198e-06 5.4907945e-06 -2.1595737e-06 -6.6954803e-06 -128.34125 0 1860300 -128.34125 -128.34125 -4.6156351e-09 -1.7282313e-07 1.1170369e-07 4.7272536e-08 -128.34125 0 1860400 -128.34125 -128.34125 4.1717063e-09 4.8045028e-09 5.5800511e-09 2.1305651e-09 -128.34125 0 1860418 -128.34125 -128.34125 1.5273034e-09 5.9142766e-10 3.1194375e-09 8.7104498e-10 -128.34125 0 Loop time of 1.04538 on 1 procs for 661 steps with 116 atoms 85.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.341228462 -128.341245853 -128.341245853 Force two-norm initial, final = 0.0600382 1.02422e-11 Force max component initial, final = 0.0588499 8.76618e-12 Final line search alpha, max atom move = 1 8.76618e-12 Iterations, force evaluations = 661 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8723 | 0.8723 | 0.8723 | 0.0 | 83.44 Neigh | 0.012339 | 0.012339 | 0.012339 | 0.0 | 1.18 Comm | 0.032736 | 0.032736 | 0.032736 | 0.0 | 3.13 Output | 0.00017047 | 0.00017047 | 0.00017047 | 0.0 | 0.02 Modify | 0.00070596 | 0.00070596 | 0.00070596 | 0.0 | 0.07 Other | | 0.1271 | | | 12.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48263 ave 48263 max 48263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48263 Ave neighs/atom = 416.06 Neighbor list builds = 14 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1860418 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1860418 -128.35287 -128.35287 -23.010176 7.0561292 -0.90183598 -75.184822 -128.35287 0 1860500 -128.35311 -128.35311 5.6314169 6.4394123 6.3864895 4.068349 -128.35311 0 1860600 -128.35311 -128.35311 -0.21130247 -0.079274544 -0.32757383 -0.22705903 -128.35311 0 1860700 -128.35311 -128.35311 -0.034088306 -0.12203411 -0.059548906 0.079318103 -128.35311 0 1860800 -128.35311 -128.35311 -0.080984303 0.041910121 -0.26109796 -0.02376507 -128.35311 0 1860900 -128.35311 -128.35311 -0.011132476 -0.0082758384 -0.016292594 -0.0088289964 -128.35311 0 1861000 -128.35311 -128.35311 0.0022252389 -0.0001473514 9.8954248e-06 0.0068131728 -128.35311 0 1861100 -128.35311 -128.35311 -0.001675411 -3.1264607e-05 0.001027094 -0.0060220625 -128.35311 0 1861200 -128.35311 -128.35311 6.2983498e-07 2.6742783e-07 6.1446272e-07 1.0076144e-06 -128.35311 0 1861300 -128.35311 -128.35311 -3.3609941e-08 -8.2861464e-08 -5.4278465e-09 -1.2540514e-08 -128.35311 0 1861397 -128.35311 -128.35311 9.151e-12 -9.9084478e-09 5.0703428e-09 4.865558e-09 -128.35311 0 Loop time of 1.80559 on 1 procs for 979 steps with 116 atoms 74.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.352869436 -128.353108354 -128.353108354 Force two-norm initial, final = 0.216209 3.57952e-11 Force max component initial, final = 0.211282 2.78416e-11 Final line search alpha, max atom move = 1 2.78416e-11 Iterations, force evaluations = 979 1958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4935 | 1.4935 | 1.4935 | 0.0 | 82.71 Neigh | 0.046163 | 0.046163 | 0.046163 | 0.0 | 2.56 Comm | 0.057763 | 0.057763 | 0.057763 | 0.0 | 3.20 Output | 0.00022292 | 0.00022292 | 0.00022292 | 0.0 | 0.01 Modify | 0.0010011 | 0.0010011 | 0.0010011 | 0.0 | 0.06 Other | | 0.207 | | | 11.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48247 ave 48247 max 48247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48247 Ave neighs/atom = 415.922 Neighbor list builds = 44 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1861397 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1861397 -128.3733 -128.3733 -40.77493 10.403983 -2.4554416 -130.27333 -128.3733 0 1861400 -128.37336 -128.37336 10.542129 -31.472758 -11.770858 74.870002 -128.37336 0 1861500 -128.37401 -128.37401 -1.0434743 -1.2584313 -0.80782486 -1.0641667 -128.37401 0 1861600 -128.37402 -128.37402 -0.46667617 -0.31452735 -0.681199 -0.40430217 -128.37402 0 1861700 -128.37403 -128.37403 -0.10511052 0.023110243 -0.30555131 -0.0328905 -128.37403 0 1861800 -128.37403 -128.37403 -0.052035657 0.1229167 -0.17225658 -0.10676709 -128.37403 0 1861900 -128.37403 -128.37403 0.00061007601 -0.039475557 0.035414064 0.0058917212 -128.37403 0 1862000 -128.37403 -128.37403 0.0087866266 0.014438955 0.0063454629 0.0055754624 -128.37403 0 1862100 -128.37403 -128.37403 -0.023093625 -0.015891004 -0.034328855 -0.019061015 -128.37403 0 1862200 -128.37403 -128.37403 -0.0018822116 -0.00027189442 -0.0021779557 -0.0031967848 -128.37403 0 1862300 -128.37403 -128.37403 -9.1952189e-07 1.8060074e-05 1.6790415e-05 -3.7609055e-05 -128.37403 0 1862400 -128.37403 -128.37403 3.0290044e-05 3.3724189e-05 5.9969503e-05 -2.8235602e-06 -128.37403 0 1862500 -128.37403 -128.37403 -7.6683226e-08 3.5863744e-07 5.6490488e-07 -1.153592e-06 -128.37403 0 1862517 -128.37403 -128.37403 -1.6988824e-09 -3.173053e-09 -2.8674402e-09 9.4384592e-10 -128.37403 0 Loop time of 2.94959 on 1 procs for 1120 steps with 116 atoms 57.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.373300769 -128.374025198 -128.374025198 Force two-norm initial, final = 0.374137 2.12731e-10 Force max component initial, final = 0.366056 4.4283e-11 Final line search alpha, max atom move = 1 4.4283e-11 Iterations, force evaluations = 1120 2240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3329 | 2.3329 | 2.3329 | 0.0 | 79.09 Neigh | 0.20024 | 0.20024 | 0.20024 | 0.0 | 6.79 Comm | 0.15431 | 0.15431 | 0.15431 | 0.0 | 5.23 Output | 0.00031996 | 0.00031996 | 0.00031996 | 0.0 | 0.01 Modify | 0.0012658 | 0.0012658 | 0.0012658 | 0.0 | 0.04 Other | | 0.2606 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48199 ave 48199 max 48199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48199 Ave neighs/atom = 415.509 Neighbor list builds = 140 Dangerous builds = 97 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1862517 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1862517 -128.4028 -128.4028 -57.350286 14.249319 -0.90843339 -185.39174 -128.4028 0 1862600 -128.40421 -128.40421 -3.2977049 -10.656843 -1.1410573 1.9047861 -128.40421 0 1862700 -128.40428 -128.40428 0.76165921 2.3465284 0.58984674 -0.65139754 -128.40428 0 1862800 -128.40428 -128.40428 0.17310387 0.12222506 -0.38482353 0.78191008 -128.40428 0 1862900 -128.40428 -128.40428 0.093134083 0.19493082 0.055414681 0.029056751 -128.40428 0 1863000 -128.40428 -128.40428 -0.015878919 -0.025452536 0.00035265107 -0.022536871 -128.40428 0 1863100 -128.40428 -128.40428 -0.00016651701 -6.6708135e-05 -0.00019395385 -0.00023888905 -128.40428 0 1863200 -128.40428 -128.40428 -2.2873837e-06 -6.1501067e-06 2.2470509e-05 -2.3182553e-05 -128.40428 0 1863300 -128.40428 -128.40428 -1.3914862e-09 -1.5815342e-09 -9.090449e-10 -1.6838795e-09 -128.40428 0 1863345 -128.40428 -128.40428 3.2653457e-09 3.7479338e-09 4.2142239e-09 1.8338794e-09 -128.40428 0 Loop time of 2.82177 on 1 procs for 828 steps with 116 atoms 47.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.402804011 -128.40428236 -128.40428236 Force two-norm initial, final = 0.532054 1.82855e-11 Force max component initial, final = 0.520846 1.1837e-11 Final line search alpha, max atom move = 1 1.1837e-11 Iterations, force evaluations = 828 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1508 | 2.1508 | 2.1508 | 0.0 | 76.22 Neigh | 0.33948 | 0.33948 | 0.33948 | 0.0 | 12.03 Comm | 0.13434 | 0.13434 | 0.13434 | 0.0 | 4.76 Output | 0.0002718 | 0.0002718 | 0.0002718 | 0.0 | 0.01 Modify | 0.0011594 | 0.0011594 | 0.0011594 | 0.0 | 0.04 Other | | 0.1957 | | | 6.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48191 ave 48191 max 48191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48191 Ave neighs/atom = 415.44 Neighbor list builds = 180 Dangerous builds = 114 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1863345 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1863345 -128.44176 -128.44176 -74.344347 17.080713 -1.2761199 -238.83763 -128.44176 0 1863400 -128.44414 -128.44414 2.2488223 9.4318583 0.33582066 -3.021212 -128.44414 0 1863500 -128.44426 -128.44426 5.1915289 5.6227188 1.6677967 8.2840712 -128.44426 0 1863600 -128.44427 -128.44427 -0.48378223 -0.85765475 -0.26980906 -0.32388288 -128.44427 0 1863700 -128.44427 -128.44427 -0.017228974 -0.0081552988 -0.049193976 0.0056623532 -128.44427 0 1863800 -128.44427 -128.44427 0.00096131723 0.0010285811 0.0036243338 -0.0017689632 -128.44427 0 1863900 -128.44427 -128.44427 7.2698601e-05 2.752302e-05 5.0256366e-05 0.00014031642 -128.44427 0 1863938 -128.44427 -128.44427 -0.00010285268 -7.054368e-05 -0.00016037154 -7.7642822e-05 -128.44427 0 Loop time of 2.02185 on 1 procs for 593 steps with 116 atoms 47.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.441761069 -128.444267344 -128.444267344 Force two-norm initial, final = 0.685161 5.63842e-07 Force max component initial, final = 0.670839 4.50322e-07 Final line search alpha, max atom move = 1 4.50322e-07 Iterations, force evaluations = 593 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5577 | 1.5577 | 1.5577 | 0.0 | 77.05 Neigh | 0.26645 | 0.26645 | 0.26645 | 0.0 | 13.18 Comm | 0.038971 | 0.038971 | 0.038971 | 0.0 | 1.93 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.01 Modify | 0.00073171 | 0.00073171 | 0.00073171 | 0.0 | 0.04 Other | | 0.1578 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48167 ave 48167 max 48167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48167 Ave neighs/atom = 415.233 Neighbor list builds = 120 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1863938 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1863938 -128.49076 -128.49076 -90.417843 19.630117 0.18148728 -291.06513 -128.49076 0 1864000 -128.49441 -128.49441 1.780344 2.3961692 1.2363476 1.7085153 -128.49441 0 1864100 -128.49457 -128.49457 -0.14348674 0.44115625 -0.7691868 -0.10242967 -128.49457 0 1864200 -128.49457 -128.49457 -0.040970326 -0.0056710987 -0.1020568 -0.015183082 -128.49457 0 1864300 -128.49457 -128.49457 -0.024398023 -0.025821879 -0.044439703 -0.0029324874 -128.49457 0 1864400 -128.49457 -128.49457 -0.0067057098 -0.015118281 -0.013215601 0.0082167528 -128.49457 0 1864500 -128.49457 -128.49457 -0.00069125207 -0.00071901811 -0.00087102927 -0.00048370884 -128.49457 0 1864567 -128.49457 -128.49457 9.9135445e-06 1.2302541e-05 9.2903706e-06 8.1477223e-06 -128.49457 0 Loop time of 1.94677 on 1 procs for 629 steps with 116 atoms 53.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.4907578 -128.494570079 -128.494570079 Force two-norm initial, final = 0.834763 6.67608e-08 Force max component initial, final = 0.817282 3.453e-08 Final line search alpha, max atom move = 1 3.453e-08 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4337 | 1.4337 | 1.4337 | 0.0 | 73.64 Neigh | 0.2792 | 0.2792 | 0.2792 | 0.0 | 14.34 Comm | 0.057314 | 0.057314 | 0.057314 | 0.0 | 2.94 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.01 Modify | 0.00075793 | 0.00075793 | 0.00075793 | 0.0 | 0.04 Other | | 0.1757 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48207 ave 48207 max 48207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48207 Ave neighs/atom = 415.578 Neighbor list builds = 120 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1864567 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1864567 -128.5504 -128.5504 -108.12662 18.749074 -0.20332878 -342.9256 -128.5504 0 1864600 -128.55532 -128.55532 -5.9345415 14.994217 -19.053943 -13.743899 -128.55532 0 1864700 -128.55577 -128.55577 1.8761295 2.7622103 2.7345176 0.13166065 -128.55577 0 1864800 -128.5558 -128.5558 -0.85619789 -0.52460904 -1.7161919 -0.32779269 -128.5558 0 1864900 -128.55581 -128.55581 -0.36621962 -0.23752765 -0.42995738 -0.43117381 -128.55581 0 1865000 -128.55581 -128.55581 -0.070376567 0.006295396 0.061689454 -0.27911455 -128.55581 0 1865100 -128.55581 -128.55581 -0.039011767 0.021583514 -0.16476144 0.026142624 -128.55581 0 1865200 -128.55581 -128.55581 0.029409016 -0.10400907 0.12506389 0.067172228 -128.55581 0 1865300 -128.55581 -128.55581 0.006664056 0.017048216 -0.025743763 0.028687715 -128.55581 0 1865400 -128.55581 -128.55581 0.13318901 0.27223434 0.0092329337 0.11809975 -128.55581 0 1865500 -128.55581 -128.55581 0.0037847558 -0.0098854462 0.00073139508 0.020508318 -128.55581 0 1865568 -128.55581 -128.55581 0.00074732355 0.0014674343 0.0036710529 -0.0028965166 -128.55581 0 Loop time of 3.1608 on 1 procs for 1001 steps with 116 atoms 52.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.550395472 -128.555806695 -128.555806695 Force two-norm initial, final = 0.982723 1.59151e-05 Force max component initial, final = 0.96254 1.03e-05 Final line search alpha, max atom move = 1 1.03e-05 Iterations, force evaluations = 1001 2002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5026 | 2.5026 | 2.5026 | 0.0 | 79.17 Neigh | 0.21605 | 0.21605 | 0.21605 | 0.0 | 6.84 Comm | 0.11332 | 0.11332 | 0.11332 | 0.0 | 3.59 Output | 0.00025725 | 0.00025725 | 0.00025725 | 0.0 | 0.01 Modify | 0.0011342 | 0.0011342 | 0.0011342 | 0.0 | 0.04 Other | | 0.3275 | | | 10.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48271 ave 48271 max 48271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48271 Ave neighs/atom = 416.129 Neighbor list builds = 148 Dangerous builds = 98 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1865568 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1865568 -128.6212 -128.6212 -126.13656 14.725508 0.14425543 -393.27943 -128.6212 0 1865600 -128.62786 -128.62786 -76.113928 -110.95856 -45.08088 -72.302348 -128.62786 0 1865700 -128.62846 -128.62846 -0.61158889 -8.7554836 5.0640533 1.8566637 -128.62846 0 1865800 -128.62847 -128.62847 0.14898479 0.20695815 0.11743108 0.12256513 -128.62847 0 1865900 -128.62847 -128.62847 0.58522924 0.22209962 1.5724383 -0.038850183 -128.62847 0 1866000 -128.62847 -128.62847 0.15746129 0.070516298 0.1663039 0.23556368 -128.62847 0 1866100 -128.62847 -128.62847 0.02792692 -0.11929793 0.036675939 0.16640275 -128.62847 0 1866200 -128.62847 -128.62847 -0.069081527 -0.087423538 -0.061522654 -0.058298389 -128.62847 0 1866300 -128.62847 -128.62847 -0.0049296881 0.027989655 0.019406546 -0.062185265 -128.62847 0 1866400 -128.62847 -128.62847 -0.00012138273 -5.4473258e-05 -1.0689393e-05 -0.00029898553 -128.62847 0 1866500 -128.62847 -128.62847 2.6944649e-07 2.5358121e-06 5.9066564e-07 -2.3181382e-06 -128.62847 0 1866600 -128.62847 -128.62847 1.2851052e-08 8.1313153e-09 1.3863146e-08 1.6558696e-08 -128.62847 0 1866700 -128.62847 -128.62847 -6.8158329e-10 1.0903066e-09 -1.2584732e-09 -1.8765832e-09 -128.62847 0 1866707 -128.62847 -128.62847 -1.2801771e-08 -6.9012863e-09 -1.2655462e-08 -1.8848565e-08 -128.62847 0 Loop time of 3.55667 on 1 procs for 1139 steps with 116 atoms 52.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.621195697 -128.628473537 -128.628473537 Force two-norm initial, final = 1.12609 6.67416e-11 Force max component initial, final = 1.10339 5.2882e-11 Final line search alpha, max atom move = 1 5.2882e-11 Iterations, force evaluations = 1139 2278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7462 | 2.7462 | 2.7462 | 0.0 | 77.21 Neigh | 0.22137 | 0.22137 | 0.22137 | 0.0 | 6.22 Comm | 0.17168 | 0.17168 | 0.17168 | 0.0 | 4.83 Output | 0.00031567 | 0.00031567 | 0.00031567 | 0.0 | 0.01 Modify | 0.0013988 | 0.0013988 | 0.0013988 | 0.0 | 0.04 Other | | 0.4157 | | | 11.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48343 ave 48343 max 48343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48343 Ave neighs/atom = 416.75 Neighbor list builds = 148 Dangerous builds = 101 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1866707 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1866707 -128.70346 -128.70346 -144.35822 8.065306 2.1045101 -443.24448 -128.70346 0 1866800 -128.71257 -128.71257 -18.050999 -21.089019 -36.720953 3.6569742 -128.71257 0 1866900 -128.71281 -128.71281 3.1642631 4.9662647 7.0429244 -2.5163998 -128.71281 0 1867000 -128.71281 -128.71281 0.10272247 0.38260051 -0.061991079 -0.01244203 -128.71281 0 1867100 -128.71281 -128.71281 -0.81648311 -1.3108617 -0.7650055 -0.37358212 -128.71281 0 1867200 -128.71281 -128.71281 0.045564395 0.049203631 0.054313069 0.033176484 -128.71281 0 1867300 -128.71281 -128.71281 -0.014888222 0.011464035 0.019278813 -0.075407512 -128.71281 0 1867400 -128.71281 -128.71281 0.00166698 -0.0027030555 0.0035868179 0.0041171775 -128.71281 0 1867500 -128.71281 -128.71281 2.8811069e-07 2.1021559e-07 3.6355346e-07 2.9056302e-07 -128.71281 0 1867558 -128.71281 -128.71281 1.0372604e-09 -5.3621559e-10 6.0667722e-10 3.0413195e-09 -128.71281 0 Loop time of 3.21326 on 1 procs for 851 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.703457324 -128.71281339 -128.71281339 Force two-norm initial, final = 1.26811 1.38519e-11 Force max component initial, final = 1.24293 8.52856e-12 Final line search alpha, max atom move = 1 8.52856e-12 Iterations, force evaluations = 851 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3398 | 2.3398 | 2.3398 | 0.0 | 72.82 Neigh | 0.45092 | 0.45092 | 0.45092 | 0.0 | 14.03 Comm | 0.12419 | 0.12419 | 0.12419 | 0.0 | 3.86 Output | 0.00023603 | 0.00023603 | 0.00023603 | 0.0 | 0.01 Modify | 0.0011137 | 0.0011137 | 0.0011137 | 0.0 | 0.03 Other | | 0.297 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48319 ave 48319 max 48319 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48319 Ave neighs/atom = 416.543 Neighbor list builds = 190 Dangerous builds = 130 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1867558 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1867558 -128.79695 -128.79695 -158.87982 -2.1654605 4.9398371 -479.41382 -128.79695 0 1867600 -128.80741 -128.80741 4.6304281 -9.5529146 2.1288693 21.31533 -128.80741 0 1867700 -128.80824 -128.80824 7.9125118 13.920841 4.699093 5.117601 -128.80824 0 1867800 -128.8083 -128.8083 -5.4265162 -11.264885 -3.9095598 -1.1051035 -128.8083 0 1867900 -128.8083 -128.8083 -0.083597259 -0.14393547 0.081224124 -0.18808043 -128.8083 0 1868000 -128.8083 -128.8083 -0.0072445927 -0.00098232693 -0.0090923502 -0.011659101 -128.8083 0 1868100 -128.8083 -128.8083 -0.0021515624 -0.0092638969 -0.000728135 0.0035373446 -128.8083 0 1868200 -128.8083 -128.8083 -2.3034802e-05 -1.9034251e-05 -2.854992e-05 -2.1520234e-05 -128.8083 0 1868300 -128.8083 -128.8083 -4.7957141e-07 -1.4263594e-05 -1.1279136e-06 1.3952794e-05 -128.8083 0 1868351 -128.8083 -128.8083 1.1468307e-08 -4.4041107e-08 -4.9518753e-08 1.2796478e-07 -128.8083 0 Loop time of 3.00974 on 1 procs for 793 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.796953414 -128.808299567 -128.808299567 Force two-norm initial, final = 1.37185 4.06765e-10 Force max component initial, final = 1.34359 3.58644e-10 Final line search alpha, max atom move = 1 3.58644e-10 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1466 | 2.1466 | 2.1466 | 0.0 | 71.32 Neigh | 0.44056 | 0.44056 | 0.44056 | 0.0 | 14.64 Comm | 0.13335 | 0.13335 | 0.13335 | 0.0 | 4.43 Output | 0.00021839 | 0.00021839 | 0.00021839 | 0.0 | 0.01 Modify | 0.00108 | 0.00108 | 0.00108 | 0.0 | 0.04 Other | | 0.2879 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48323 ave 48323 max 48323 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48323 Ave neighs/atom = 416.578 Neighbor list builds = 173 Dangerous builds = 115 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1868351 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1868351 -128.90004 -128.90004 -171.10371 -16.687449 9.7570313 -506.3807 -128.90004 0 1868400 -128.91245 -128.91245 -7.9304308 -10.182998 -4.6071475 -9.0011474 -128.91245 0 1868500 -128.91299 -128.91299 -0.52421016 -0.5413196 -0.10608733 -0.92522355 -128.91299 0 1868600 -128.91301 -128.91301 0.47351247 0.44288884 0.15466293 0.82298566 -128.91301 0 1868700 -128.91301 -128.91301 0.400786 0.2034099 0.26387536 0.73507274 -128.91301 0 1868800 -128.91301 -128.91301 0.0093482472 0.022123343 0.042790874 -0.036869475 -128.91301 0 1868900 -128.91301 -128.91301 0.00048931999 -0.00070178888 -0.0004805752 0.0026503241 -128.91301 0 1869000 -128.91301 -128.91301 0.00089802635 0.0011629199 0.00037823868 0.0011529205 -128.91301 0 1869100 -128.91301 -128.91301 5.3222244e-06 0.00019678145 -3.9540596e-05 -0.00014127418 -128.91301 0 1869200 -128.91301 -128.91301 -6.6289791e-11 1.5801738e-09 9.5372246e-09 -1.1316268e-08 -128.91301 0 1869227 -128.91301 -128.91301 -1.6804944e-09 -4.0114576e-09 -6.7923677e-10 -3.5078866e-10 -128.91301 0 Loop time of 3.20893 on 1 procs for 876 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.900039745 -128.913014964 -128.913014964 Force two-norm initial, final = 1.45003 1.16757e-11 Force max component initial, final = 1.4183 1.12271e-11 Final line search alpha, max atom move = 1 1.12271e-11 Iterations, force evaluations = 876 1752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3731 | 2.3731 | 2.3731 | 0.0 | 73.95 Neigh | 0.36614 | 0.36614 | 0.36614 | 0.0 | 11.41 Comm | 0.10997 | 0.10997 | 0.10997 | 0.0 | 3.43 Output | 0.00026917 | 0.00026917 | 0.00026917 | 0.0 | 0.01 Modify | 0.010491 | 0.010491 | 0.010491 | 0.0 | 0.33 Other | | 0.3489 | | | 10.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48379 ave 48379 max 48379 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48379 Ave neighs/atom = 417.06 Neighbor list builds = 153 Dangerous builds = 103 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1869227 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1869227 -129.00899 -129.00899 -175.41618 -35.260513 21.082556 -512.07057 -129.00899 0 1869300 -129.02223 -129.02223 -77.70827 -69.437799 -15.811747 -147.87526 -129.02223 0 1869400 -129.02259 -129.02259 -0.66813808 -0.85183569 -0.61301001 -0.53956855 -129.02259 0 1869500 -129.02262 -129.02262 0.28035467 -1.2866191 1.2603797 0.86730337 -129.02262 0 1869600 -129.02262 -129.02262 0.051636523 0.13069961 0.024586454 -0.00037649717 -129.02262 0 1869700 -129.02262 -129.02262 0.0045486 0.0011163906 0.0058726613 0.0066567481 -129.02262 0 1869800 -129.02262 -129.02262 -0.00016227577 -0.00047277951 0.00044421386 -0.00045826166 -129.02262 0 1869900 -129.02262 -129.02262 -4.4008618e-07 -1.3496126e-06 -1.0839558e-06 1.1133099e-06 -129.02262 0 1870000 -129.02262 -129.02262 1.7554309e-08 -1.0961139e-08 1.4844537e-07 -8.4821301e-08 -129.02262 0 1870095 -129.02262 -129.02262 -2.493168e-09 -4.0168734e-10 -1.9000935e-09 -5.1777232e-09 -129.02262 0 Loop time of 3.21474 on 1 procs for 868 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.008994347 -129.02262262 -129.02262262 Force two-norm initial, final = 1.47003 1.68782e-11 Force max component initial, final = 1.43332 1.44941e-11 Final line search alpha, max atom move = 1 1.44941e-11 Iterations, force evaluations = 868 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4705 | 2.4705 | 2.4705 | 0.0 | 76.85 Neigh | 0.33656 | 0.33656 | 0.33656 | 0.0 | 10.47 Comm | 0.11229 | 0.11229 | 0.11229 | 0.0 | 3.49 Output | 0.00022602 | 0.00022602 | 0.00022602 | 0.0 | 0.01 Modify | 0.0011008 | 0.0011008 | 0.0011008 | 0.0 | 0.03 Other | | 0.2941 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48434 ave 48434 max 48434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48434 Ave neighs/atom = 417.534 Neighbor list builds = 146 Dangerous builds = 96 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1870095 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1870095 -129.11697 -129.11697 -170.2047 -59.712756 35.847364 -486.74872 -129.11697 0 1870100 -129.12494 -129.12494 137.08922 297.4878 256.03363 -142.25378 -129.12494 0 1870200 -129.12921 -129.12921 -1.8272342 -2.0105978 -1.1588677 -2.3122371 -129.12921 0 1870300 -129.12949 -129.12949 -1.0993927 -1.4959161 -1.5618027 -0.2404592 -129.12949 0 1870400 -129.12949 -129.12949 0.71823651 2.0559091 -0.34284056 0.44164098 -129.12949 0 1870500 -129.12949 -129.12949 -0.14776531 -0.202538 0.078485151 -0.31924308 -129.12949 0 1870600 -129.12949 -129.12949 -0.042780729 0.023142398 -0.073076348 -0.078408236 -129.12949 0 1870700 -129.12949 -129.12949 -0.0020012843 -3.2610593e-06 -0.0018295993 -0.0041709925 -129.12949 0 1870800 -129.12949 -129.12949 -0.0038094743 -0.0038513394 -0.0033735551 -0.0042035284 -129.12949 0 1870900 -129.12949 -129.12949 7.6859022e-06 2.5127877e-05 1.1009371e-05 -1.3079542e-05 -129.12949 0 1871000 -129.12949 -129.12949 1.5452586e-05 4.1674862e-05 -1.9932074e-05 2.461497e-05 -129.12949 0 1871100 -129.12949 -129.12949 -1.373548e-07 -8.645385e-08 -1.7651609e-07 -1.4909445e-07 -129.12949 0 1871200 -129.12949 -129.12949 1.3070508e-09 1.6927829e-09 8.8797898e-10 1.3403906e-09 -129.12949 0 1871226 -129.12949 -129.12949 -3.3339264e-09 9.9465083e-09 -9.065276e-09 -1.0883012e-08 -129.12949 0 Loop time of 4.03314 on 1 procs for 1131 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.11697326 -129.129493604 -129.129493604 Force two-norm initial, final = 1.40687 4.93208e-11 Force max component initial, final = 1.36158 3.04466e-11 Final line search alpha, max atom move = 1 3.04466e-11 Iterations, force evaluations = 1131 2262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0198 | 3.0198 | 3.0198 | 0.0 | 74.87 Neigh | 0.34914 | 0.34914 | 0.34914 | 0.0 | 8.66 Comm | 0.1794 | 0.1794 | 0.1794 | 0.0 | 4.45 Output | 0.00032854 | 0.00032854 | 0.00032854 | 0.0 | 0.01 Modify | 0.001534 | 0.001534 | 0.001534 | 0.0 | 0.04 Other | | 0.4829 | | | 11.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48460 ave 48460 max 48460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48460 Ave neighs/atom = 417.759 Neighbor list builds = 160 Dangerous builds = 107 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1871226 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1871226 -129.21311 -129.21311 -152.89059 -88.215544 53.938791 -424.395 -129.21311 0 1871300 -129.22213 -129.22213 -4.3538846 -22.689664 -2.9599858 12.587996 -129.22213 0 1871400 -129.22247 -129.22247 -0.75061268 -0.67240227 -8.248842 6.6694062 -129.22247 0 1871500 -129.22247 -129.22247 0.16768637 0.42609099 -0.55560215 0.63257027 -129.22247 0 1871600 -129.22248 -129.22248 -0.40172308 -2.0915136 -0.62292715 1.5092715 -129.22248 0 1871700 -129.22248 -129.22248 -0.28591704 0.47665961 -0.075761017 -1.2586497 -129.22248 0 1871800 -129.22248 -129.22248 -0.11076924 -0.029347165 -0.075019422 -0.22794115 -129.22248 0 1871900 -129.22248 -129.22248 -0.057986883 -0.1920957 0.014094757 0.0040402928 -129.22248 0 1872000 -129.22248 -129.22248 0.0013229444 0.0010167258 0.0019279828 0.0010241245 -129.22248 0 1872100 -129.22248 -129.22248 -0.00016003333 0.00020971129 -0.0004751228 -0.00021468847 -129.22248 0 1872200 -129.22248 -129.22248 5.5912826e-06 -6.4761547e-06 8.4297625e-06 1.482024e-05 -129.22248 0 1872300 -129.22248 -129.22248 5.563233e-10 -8.2226034e-08 -2.7191891e-08 1.110869e-07 -129.22248 0 1872377 -129.22248 -129.22248 5.2711753e-09 7.3115338e-09 -2.7384477e-10 8.7758367e-09 -129.22248 0 Loop time of 4.15461 on 1 procs for 1151 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.213108577 -129.222478789 -129.222478789 Force two-norm initial, final = 1.24823 4.76341e-11 Force max component initial, final = 1.18647 2.45374e-11 Final line search alpha, max atom move = 1 2.45374e-11 Iterations, force evaluations = 1151 2302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1626 | 3.1626 | 3.1626 | 0.0 | 76.12 Neigh | 0.33001 | 0.33001 | 0.33001 | 0.0 | 7.94 Comm | 0.14161 | 0.14161 | 0.14161 | 0.0 | 3.41 Output | 0.00030351 | 0.00030351 | 0.00030351 | 0.0 | 0.01 Modify | 0.0015426 | 0.0015426 | 0.0015426 | 0.0 | 0.04 Other | | 0.5185 | | | 12.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48548 ave 48548 max 48548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48548 Ave neighs/atom = 418.517 Neighbor list builds = 168 Dangerous builds = 105 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1872377 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1872377 -129.28441 -129.28441 -115.06388 -120.49723 81.26202 -305.95642 -129.28441 0 1872400 -129.28857 -129.28857 -12.477408 10.424267 -56.999575 9.1430861 -129.28857 0 1872500 -129.2892 -129.2892 -4.3328173 -0.65230271 5.4104189 -17.756568 -129.2892 0 1872600 -129.28923 -129.28923 0.052279576 0.067253913 -0.015855864 0.10544068 -129.28923 0 1872700 -129.28923 -129.28923 -0.029686161 -0.0056682041 -0.0033391461 -0.080051133 -129.28923 0 1872800 -129.28924 -129.28924 0.065554596 0.031250203 0.14086912 0.024544461 -129.28924 0 1872900 -129.28924 -129.28924 0.0027210496 0.0099041546 -0.0015402323 -0.0002007735 -129.28924 0 1873000 -129.28924 -129.28924 0.0064037201 0.0041973342 0.008319406 0.0066944201 -129.28924 0 1873100 -129.28924 -129.28924 -0.00072943894 -0.00040783928 -0.00070788815 -0.0010725894 -129.28924 0 1873200 -129.28924 -129.28924 -3.3216772e-06 3.9850602e-05 -2.1457943e-05 -2.835769e-05 -129.28924 0 1873225 -129.28924 -129.28924 8.9886763e-06 -4.1949155e-06 6.6107788e-05 -3.4946844e-05 -129.28924 0 Loop time of 3.11417 on 1 procs for 848 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.284408098 -129.289235032 -129.289235032 Force two-norm initial, final = 0.965156 2.09958e-07 Force max component initial, final = 0.854938 1.84625e-07 Final line search alpha, max atom move = 1 1.84625e-07 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2415 | 2.2415 | 2.2415 | 0.0 | 71.98 Neigh | 0.35608 | 0.35608 | 0.35608 | 0.0 | 11.43 Comm | 0.12068 | 0.12068 | 0.12068 | 0.0 | 3.88 Output | 0.00029683 | 0.00029683 | 0.00029683 | 0.0 | 0.01 Modify | 0.0011423 | 0.0011423 | 0.0011423 | 0.0 | 0.04 Other | | 0.3945 | | | 12.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48548 ave 48548 max 48548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48548 Ave neighs/atom = 418.517 Neighbor list builds = 150 Dangerous builds = 108 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1873225 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1873225 -129.32028 -129.32028 -54.526936 -126.93313 110.2283 -146.87598 -129.32028 0 1873300 -129.32142 -129.32142 3.0563435 2.8792341 7.079083 -0.78928664 -129.32142 0 1873400 -129.32146 -129.32146 -0.15110717 -0.11661253 1.0521154 -1.3888243 -129.32146 0 1873500 -129.32146 -129.32146 -0.18994243 -0.28851023 -0.17084774 -0.1104693 -129.32146 0 1873600 -129.32146 -129.32146 0.0069179446 0.0052100397 0.01127527 0.0042685238 -129.32146 0 1873700 -129.32146 -129.32146 -0.0091260755 -0.00644341 -0.023875383 0.0029405663 -129.32146 0 1873800 -129.32146 -129.32146 1.1502685e-05 2.759354e-05 1.5593403e-05 -8.6788886e-06 -129.32146 0 1873886 -129.32146 -129.32146 -4.5442993e-06 -1.3031176e-06 -1.5631365e-05 3.301585e-06 -129.32146 0 Loop time of 1.96874 on 1 procs for 661 steps with 116 atoms 61.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.320280467 -129.321456057 -129.321456057 Force two-norm initial, final = 0.630489 4.59576e-08 Force max component initial, final = 0.410279 4.3646e-08 Final line search alpha, max atom move = 1 4.3646e-08 Iterations, force evaluations = 661 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4834 | 1.4834 | 1.4834 | 0.0 | 75.35 Neigh | 0.21053 | 0.21053 | 0.21053 | 0.0 | 10.69 Comm | 0.046391 | 0.046391 | 0.046391 | 0.0 | 2.36 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.01 Modify | 0.0008328 | 0.0008328 | 0.0008328 | 0.0 | 0.04 Other | | 0.2274 | | | 11.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48540 ave 48540 max 48540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48540 Ave neighs/atom = 418.448 Neighbor list builds = 84 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1873886 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1873886 -129.3195 -129.3195 3.4038017 -129.41017 130.27313 9.3484441 -129.3195 0 1873900 -129.3196 -129.3196 -0.56195273 -0.85739007 -0.24858751 -0.57988062 -129.3196 0 1874000 -129.3196 -129.3196 0.062010272 -0.0052086077 0.021773987 0.16946544 -129.3196 0 1874100 -129.3196 -129.3196 -0.10079692 -0.16057016 -0.11684361 -0.024977003 -129.3196 0 1874200 -129.3196 -129.3196 -0.078270064 -0.081096639 -0.039505635 -0.11420792 -129.3196 0 1874300 -129.3196 -129.3196 -0.0031523562 -0.0036133024 -0.0015083525 -0.0043354138 -129.3196 0 1874400 -129.3196 -129.3196 -2.1967223e-06 -1.130678e-05 -7.4864184e-05 7.9580797e-05 -129.3196 0 1874500 -129.3196 -129.3196 -2.117514e-07 -4.8132079e-06 -4.7414064e-06 8.9193601e-06 -129.3196 0 1874600 -129.3196 -129.3196 2.8208967e-09 9.7569503e-09 -2.1304057e-08 2.0009797e-08 -129.3196 0 1874700 -129.3196 -129.3196 4.6013543e-09 -7.5741178e-09 -4.3547646e-09 2.5732945e-08 -129.3196 0 1874748 -129.3196 -129.3196 8.9080795e-09 6.5303273e-09 7.7086054e-09 1.2485306e-08 -129.3196 0 Loop time of 2.49337 on 1 procs for 862 steps with 116 atoms 56.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.319496039 -129.319598364 -129.319598364 Force two-norm initial, final = 0.513553 5.22152e-11 Force max component initial, final = 0.363846 3.48707e-11 Final line search alpha, max atom move = 1 3.48707e-11 Iterations, force evaluations = 862 1724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0368 | 2.0368 | 2.0368 | 0.0 | 81.69 Neigh | 0.024931 | 0.024931 | 0.024931 | 0.0 | 1.00 Comm | 0.13527 | 0.13527 | 0.13527 | 0.0 | 5.43 Output | 0.00022888 | 0.00022888 | 0.00022888 | 0.0 | 0.01 Modify | 0.0010772 | 0.0010772 | 0.0010772 | 0.0 | 0.04 Other | | 0.295 | | | 11.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48544 ave 48544 max 48544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48544 Ave neighs/atom = 418.483 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1874748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1874748 -129.32539 -129.32539 -10.132614 -1.8060826 -1.3815476 -27.210211 -129.32539 0 1874800 -129.32542 -129.32542 1.3850599 1.0297344 1.7161782 1.4092672 -129.32542 0 1874900 -129.32542 -129.32542 -0.028680342 0.28686784 -0.4496819 0.076773034 -129.32542 0 1875000 -129.32542 -129.32542 -0.46721293 -0.63948979 -1.008576 0.24642697 -129.32542 0 1875100 -129.32542 -129.32542 -0.070641678 0.04019193 -0.1527982 -0.099318766 -129.32542 0 1875200 -129.32542 -129.32542 -4.4222234e-05 2.4080683e-05 0.00018026562 -0.00033701301 -129.32542 0 1875257 -129.32542 -129.32542 0.0032887939 0.0019151042 0.0021162891 0.0058349884 -129.32542 0 Loop time of 1.23191 on 1 procs for 509 steps with 116 atoms 71.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.325388091 -129.325424858 -129.325424858 Force two-norm initial, final = 0.0782049 1.81841e-05 Force max component initial, final = 0.0759973 1.62971e-05 Final line search alpha, max atom move = 1 1.62971e-05 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9729 | 0.9729 | 0.9729 | 0.0 | 78.98 Neigh | 0.023043 | 0.023043 | 0.023043 | 0.0 | 1.87 Comm | 0.091145 | 0.091145 | 0.091145 | 0.0 | 7.40 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.01 Modify | 0.00063539 | 0.00063539 | 0.00063539 | 0.0 | 0.05 Other | | 0.144 | | | 11.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48537 ave 48537 max 48537 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48537 Ave neighs/atom = 418.422 Neighbor list builds = 20 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1875257 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1875257 -129.29841 -129.29841 47.599334 -121.79296 139.02535 125.56561 -129.29841 0 1875300 -129.2992 -129.2992 -17.351501 -20.510766 -23.460691 -8.0830456 -129.2992 0 1875400 -129.29925 -129.29925 0.078397916 -0.2127356 0.20364647 0.24428287 -129.29925 0 1875500 -129.29925 -129.29925 0.045001386 -0.16512494 0.13359888 0.16653022 -129.29925 0 1875600 -129.29925 -129.29925 0.063783432 -0.632043 0.14267535 0.68071795 -129.29925 0 1875700 -129.29925 -129.29925 -0.026147465 0.011520988 -0.020140739 -0.069822644 -129.29925 0 1875800 -129.29925 -129.29925 -0.0057709292 -0.0059175436 -0.002788858 -0.008606386 -129.29925 0 1875811 -129.29925 -129.29925 0.0004487258 -8.5413046e-05 2.9550533e-05 0.0014020399 -129.29925 0 Loop time of 1.36904 on 1 procs for 554 steps with 116 atoms 74.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.298413906 -129.299246992 -129.299246992 Force two-norm initial, final = 0.62917 8.27236e-06 Force max component initial, final = 0.388283 3.91559e-06 Final line search alpha, max atom move = 1 3.91559e-06 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0975 | 1.0975 | 1.0975 | 0.0 | 80.17 Neigh | 0.088452 | 0.088452 | 0.088452 | 0.0 | 6.46 Comm | 0.039799 | 0.039799 | 0.039799 | 0.0 | 2.91 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.01 Modify | 0.0007813 | 0.0007813 | 0.0007813 | 0.0 | 0.06 Other | | 0.1423 | | | 10.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48537 ave 48537 max 48537 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48537 Ave neighs/atom = 418.422 Neighbor list builds = 76 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1875811 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1875811 -129.25711 -129.25711 77.763186 -100.07684 133.50012 199.86628 -129.25711 0 1875900 -129.25893 -129.25893 0.40276968 -9.5701101 -2.5668518 13.345271 -129.25893 0 1876000 -129.25897 -129.25897 -0.35954855 -0.15767906 -1.1359609 0.2149943 -129.25897 0 1876100 -129.25897 -129.25897 -0.010579075 0.022402747 0.029855249 -0.083995222 -129.25897 0 1876200 -129.25897 -129.25897 -0.0022559387 -0.001803918 -0.0037736063 -0.0011902919 -129.25897 0 1876300 -129.25897 -129.25897 -1.68468e-05 -0.00026857586 -0.00012724042 0.00034527588 -129.25897 0 1876400 -129.25897 -129.25897 -5.1805775e-06 1.9286888e-05 -1.9772155e-05 -1.5056466e-05 -129.25897 0 1876500 -129.25897 -129.25897 -3.2180128e-08 -7.5446e-08 -4.1187909e-08 2.0093526e-08 -129.25897 0 1876600 -129.25897 -129.25897 -2.5990793e-09 7.4561972e-10 5.5412798e-09 -1.4084137e-08 -129.25897 0 1876614 -129.25897 -129.25897 -1.2394867e-09 -2.3710964e-09 -5.6572071e-10 -7.8164284e-10 -129.25897 0 Loop time of 2.43521 on 1 procs for 803 steps with 116 atoms 58.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.257113634 -129.258971595 -129.258971595 Force two-norm initial, final = 0.737922 8.64089e-12 Force max component initial, final = 0.558274 6.62582e-12 Final line search alpha, max atom move = 1 6.62582e-12 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7874 | 1.7874 | 1.7874 | 0.0 | 73.40 Neigh | 0.22516 | 0.22516 | 0.22516 | 0.0 | 9.25 Comm | 0.15488 | 0.15488 | 0.15488 | 0.0 | 6.36 Output | 0.00024033 | 0.00024033 | 0.00024033 | 0.0 | 0.01 Modify | 0.0010355 | 0.0010355 | 0.0010355 | 0.0 | 0.04 Other | | 0.2665 | | | 10.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48521 ave 48521 max 48521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48521 Ave neighs/atom = 418.284 Neighbor list builds = 100 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1876614 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1876614 -129.21266 -129.21266 89.780519 -81.524165 121.21867 229.64706 -129.21266 0 1876700 -129.21489 -129.21489 -3.5591406 -14.696892 -4.2973717 8.3168416 -129.21489 0 1876800 -129.21492 -129.21492 -0.10468281 -0.12183507 -0.14915181 -0.043061557 -129.21492 0 1876900 -129.21492 -129.21492 -0.054387994 -0.13213918 0.010283809 -0.041308612 -129.21492 0 1877000 -129.21492 -129.21492 0.12545152 0.088418842 0.13834317 0.14959255 -129.21492 0 1877100 -129.21492 -129.21492 0.00012927441 -0.00066735824 6.906892e-05 0.00098611254 -129.21492 0 1877200 -129.21492 -129.21492 0.0020945811 0.0039648585 0.0014354636 0.00088342125 -129.21492 0 1877232 -129.21492 -129.21492 0.00025351012 0.0004715542 -0.0010298317 0.0013188079 -129.21492 0 Loop time of 2.04718 on 1 procs for 618 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.212655077 -129.214919578 -129.214919578 Force two-norm initial, final = 0.772924 5.24878e-06 Force max component initial, final = 0.641589 3.68431e-06 Final line search alpha, max atom move = 1 3.68431e-06 Iterations, force evaluations = 618 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5214 | 1.5214 | 1.5214 | 0.0 | 74.32 Neigh | 0.27587 | 0.27587 | 0.27587 | 0.0 | 13.48 Comm | 0.10797 | 0.10797 | 0.10797 | 0.0 | 5.27 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.01 Modify | 0.0007236 | 0.0007236 | 0.0007236 | 0.0 | 0.04 Other | | 0.141 | | | 6.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48457 ave 48457 max 48457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48457 Ave neighs/atom = 417.733 Neighbor list builds = 106 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1877232 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1877232 -129.17212 -129.17212 79.019468 -66.511682 98.51588 205.05421 -129.17212 0 1877300 -129.17396 -129.17396 -1.9009105 -3.7178263 -3.7359953 1.7510902 -129.17396 0 1877400 -129.17402 -129.17402 0.38149206 0.28020388 0.26869774 0.59557457 -129.17402 0 1877500 -129.17402 -129.17402 0.41383225 0.33425641 0.19962781 0.70761252 -129.17402 0 1877600 -129.17402 -129.17402 0.31188217 0.48106155 0.071710521 0.38287443 -129.17402 0 1877700 -129.17402 -129.17402 -0.19659588 -0.17774472 -0.15428451 -0.25775841 -129.17402 0 1877800 -129.17402 -129.17402 0.11349754 0.070432105 0.075804797 0.19425573 -129.17402 0 1877900 -129.17402 -129.17402 0.00022074274 0.020275628 -0.0020085634 -0.017604836 -129.17402 0 1878000 -129.17402 -129.17402 -0.00084360013 0.001211256 -0.0018297915 -0.0019122649 -129.17402 0 1878100 -129.17402 -129.17402 -5.1279097e-05 3.0208725e-05 -4.1466513e-05 -0.0001425795 -129.17402 0 1878178 -129.17402 -129.17402 1.1670268e-07 -1.6228048e-06 -4.4089652e-08 2.0170025e-06 -129.17402 0 Loop time of 3.18146 on 1 procs for 946 steps with 116 atoms 52.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.172119396 -129.174023626 -129.174023626 Force two-norm initial, final = 0.674637 7.44038e-09 Force max component initial, final = 0.573018 5.63622e-09 Final line search alpha, max atom move = 1 5.63622e-09 Iterations, force evaluations = 946 1892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5706 | 2.5706 | 2.5706 | 0.0 | 80.80 Neigh | 0.21127 | 0.21127 | 0.21127 | 0.0 | 6.64 Comm | 0.11146 | 0.11146 | 0.11146 | 0.0 | 3.50 Output | 0.00028563 | 0.00028563 | 0.00028563 | 0.0 | 0.01 Modify | 0.001246 | 0.001246 | 0.001246 | 0.0 | 0.04 Other | | 0.2866 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48457 ave 48457 max 48457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48457 Ave neighs/atom = 417.733 Neighbor list builds = 100 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1878178 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1878178 -129.13921 -129.13921 65.86535 -48.445325 75.231457 170.80992 -129.13921 0 1878200 -129.14034 -129.14034 12.185723 14.382629 9.4425793 12.731961 -129.14034 0 1878300 -129.14048 -129.14048 -1.7099385 -1.1180119 -1.1617058 -2.8500979 -129.14048 0 1878400 -129.1405 -129.1405 -0.21936367 0.23655267 -0.52935039 -0.36529329 -129.1405 0 1878500 -129.1405 -129.1405 0.059439728 0.12077727 0.059755611 -0.0022136999 -129.1405 0 1878600 -129.1405 -129.1405 0.00049790633 0.0015579971 -0.0030248937 0.0029606156 -129.1405 0 1878700 -129.1405 -129.1405 0.0014394932 0.0022183204 0.001332662 0.00076749715 -129.1405 0 1878800 -129.1405 -129.1405 -8.3551903e-06 -7.0658465e-06 5.0770054e-05 -6.8769778e-05 -129.1405 0 1878900 -129.1405 -129.1405 2.3947429e-06 2.5833666e-06 2.5762454e-06 2.0246167e-06 -129.1405 0 1879000 -129.1405 -129.1405 1.0331109e-09 -4.1616399e-09 -1.3793074e-09 8.6402799e-09 -129.1405 0 1879003 -129.1405 -129.1405 -4.698139e-09 -1.226374e-08 -2.5385693e-10 -1.5768201e-09 -129.1405 0 Loop time of 1.66587 on 1 procs for 825 steps with 116 atoms 88.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.139206712 -129.140500216 -129.140500216 Force two-norm initial, final = 0.549078 3.81139e-11 Force max component initial, final = 0.477425 3.42868e-11 Final line search alpha, max atom move = 1 3.42868e-11 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3234 | 1.3234 | 1.3234 | 0.0 | 79.44 Neigh | 0.10022 | 0.10022 | 0.10022 | 0.0 | 6.02 Comm | 0.068689 | 0.068689 | 0.068689 | 0.0 | 4.12 Output | 0.00026536 | 0.00026536 | 0.00026536 | 0.0 | 0.02 Modify | 0.0010836 | 0.0010836 | 0.0010836 | 0.0 | 0.07 Other | | 0.1722 | | | 10.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48521 ave 48521 max 48521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48521 Ave neighs/atom = 418.284 Neighbor list builds = 86 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1879003 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1879003 -129.11604 -129.11604 45.784522 -31.068524 48.766013 119.65608 -129.11604 0 1879100 -129.11667 -129.11667 -1.371387 -0.15306319 -7.683167 3.7220691 -129.11667 0 1879200 -129.11669 -129.11669 0.056955856 0.0055309984 0.15257809 0.012758483 -129.11669 0 1879300 -129.11669 -129.11669 0.014190702 0.069294638 0.0018854963 -0.028608027 -129.11669 0 1879400 -129.11669 -129.11669 0.00076606946 0.026884162 -0.0067049345 -0.017881019 -129.11669 0 1879500 -129.11669 -129.11669 -0.00051312131 -0.00060272857 -0.00027392863 -0.00066270672 -129.11669 0 1879600 -129.11669 -129.11669 1.6587629e-05 3.5047787e-06 0.00024042143 -0.00019416333 -129.11669 0 1879700 -129.11669 -129.11669 4.9042139e-05 7.4334208e-05 9.3509906e-05 -2.0717696e-05 -129.11669 0 1879715 -129.11669 -129.11669 9.8029343e-08 1.0164211e-07 9.6070044e-08 9.6375871e-08 -129.11669 0 Loop time of 1.99792 on 1 procs for 712 steps with 116 atoms 54.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.116044078 -129.116692503 -129.116692503 Force two-norm initial, final = 0.378796 9.93428e-09 Force max component initial, final = 0.334508 2.08791e-09 Final line search alpha, max atom move = 1 2.08791e-09 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6111 | 1.6111 | 1.6111 | 0.0 | 80.64 Neigh | 0.12517 | 0.12517 | 0.12517 | 0.0 | 6.27 Comm | 0.06898 | 0.06898 | 0.06898 | 0.0 | 3.45 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.01 Modify | 0.00088668 | 0.00088668 | 0.00088668 | 0.0 | 0.04 Other | | 0.1916 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48521 ave 48521 max 48521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48521 Ave neighs/atom = 418.284 Neighbor list builds = 84 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1879715 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1879715 -129.10371 -129.10371 24.198973 -16.716024 25.354076 63.958868 -129.10371 0 1879800 -129.1039 -129.1039 2.4053042 2.7197125 -1.1949516 5.6911518 -129.1039 0 1879900 -129.1039 -129.1039 0.0087042376 0.035720423 -0.0020773926 -0.0075303174 -129.1039 0 1880000 -129.1039 -129.1039 -0.057217295 -0.059235979 -0.11624931 0.0038334012 -129.1039 0 1880055 -129.1039 -129.1039 0.0016378286 0.014254636 -0.0041192793 -0.0052218709 -129.1039 0 Loop time of 1.20816 on 1 procs for 340 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.103712184 -129.103901351 -129.103901351 Force two-norm initial, final = 0.201901 5.88075e-05 Force max component initial, final = 0.178825 3.98588e-05 Final line search alpha, max atom move = 1 3.98588e-05 Iterations, force evaluations = 340 680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95374 | 0.95374 | 0.95374 | 0.0 | 78.94 Neigh | 0.080978 | 0.080978 | 0.080978 | 0.0 | 6.70 Comm | 0.067867 | 0.067867 | 0.067867 | 0.0 | 5.62 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.01 Modify | 0.00041366 | 0.00041366 | 0.00041366 | 0.0 | 0.03 Other | | 0.1051 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48617 ave 48617 max 48617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48617 Ave neighs/atom = 419.112 Neighbor list builds = 54 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1880055 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1880055 -129.1026 -129.1026 1.2358463 -4.6963145 2.1483785 6.255475 -129.1026 0 1880100 -129.1026 -129.1026 -0.41908869 -0.65308676 -0.35032792 -0.2538514 -129.1026 0 1880200 -129.1026 -129.1026 -0.00012808054 -0.0011225248 0.0033730786 -0.0026347954 -129.1026 0 1880261 -129.1026 -129.1026 0.00023017352 0.00040611202 -0.00041572323 0.00070013178 -129.1026 0 Loop time of 0.612423 on 1 procs for 206 steps with 116 atoms 50.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.102595565 -129.102597871 -129.102597871 Force two-norm initial, final = 0.0231302 5.62965e-06 Force max component initial, final = 0.0174912 1.95766e-06 Final line search alpha, max atom move = 1 1.95766e-06 Iterations, force evaluations = 206 412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55166 | 0.55166 | 0.55166 | 0.0 | 90.08 Neigh | 0.002506 | 0.002506 | 0.002506 | 0.0 | 0.41 Comm | 0.011214 | 0.011214 | 0.011214 | 0.0 | 1.83 Output | 5.126e-05 | 5.126e-05 | 5.126e-05 | 0.0 | 0.01 Modify | 0.00025868 | 0.00025868 | 0.00025868 | 0.0 | 0.04 Other | | 0.04673 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48617 ave 48617 max 48617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48617 Ave neighs/atom = 419.112 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1880261 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1880261 -129.11268 -129.11268 -18.33523 12.532679 -18.914569 -48.623799 -129.11268 0 1880300 -129.11278 -129.11278 -0.62281571 -0.50061116 -0.42542173 -0.94241424 -129.11278 0 1880400 -129.11279 -129.11279 -0.24283215 -0.36813149 -0.027032862 -0.33333209 -129.11279 0 1880500 -129.11279 -129.11279 -0.0028119453 0.003637621 -0.062206997 0.05013354 -129.11279 0 1880593 -129.11279 -129.11279 -0.0014000098 -0.0008220662 0.0023760069 -0.00575397 -129.11279 0 Loop time of 1.09485 on 1 procs for 332 steps with 116 atoms 50.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.112678531 -129.112789019 -129.112789019 Force two-norm initial, final = 0.152946 2.03652e-05 Force max component initial, final = 0.135959 1.60891e-05 Final line search alpha, max atom move = 1 1.60891e-05 Iterations, force evaluations = 332 664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81217 | 0.81217 | 0.81217 | 0.0 | 74.18 Neigh | 0.11363 | 0.11363 | 0.11363 | 0.0 | 10.38 Comm | 0.036423 | 0.036423 | 0.036423 | 0.0 | 3.33 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.01 Modify | 0.00040054 | 0.00040054 | 0.00040054 | 0.0 | 0.04 Other | | 0.1321 | | | 12.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48681 ave 48681 max 48681 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48681 Ave neighs/atom = 419.664 Neighbor list builds = 46 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1880593 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1880593 -129.13367 -129.13367 -39.663867 26.424279 -41.378421 -104.03746 -129.13367 0 1880600 -129.13399 -129.13399 -4.6159124 -17.763848 -18.12263 22.038741 -129.13399 0 1880700 -129.13416 -129.13416 -3.0655174 -0.087339266 -0.92021288 -8.1890002 -129.13416 0 1880800 -129.13416 -129.13416 -0.048840262 0.00018135537 -0.072078058 -0.074624082 -129.13416 0 1880900 -129.13416 -129.13416 -0.055249026 0.10162848 -0.13096805 -0.13640751 -129.13416 0 1881000 -129.13416 -129.13416 -0.10238489 -0.13076862 -0.078117722 -0.098268317 -129.13416 0 1881100 -129.13416 -129.13416 -0.00012865536 -0.0034680723 0.00091502535 0.0021670808 -129.13416 0 1881200 -129.13416 -129.13416 1.7280954e-06 2.3709692e-05 -1.7029977e-05 -1.4954285e-06 -129.13416 0 1881300 -129.13416 -129.13416 -1.2464925e-07 5.2389124e-07 1.9912862e-07 -1.0969676e-06 -129.13416 0 1881400 -129.13416 -129.13416 -1.772747e-09 -7.3237892e-10 5.8434985e-10 -5.1702119e-09 -129.13416 0 1881460 -129.13416 -129.13416 -1.8597268e-09 -7.3055027e-10 -2.9653436e-09 -1.8832867e-09 -129.13416 0 Loop time of 2.84571 on 1 procs for 867 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.13366658 -129.134164176 -129.134164176 Force two-norm initial, final = 0.327612 1.07033e-11 Force max component initial, final = 0.290888 8.29028e-12 Final line search alpha, max atom move = 1 8.29028e-12 Iterations, force evaluations = 867 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2581 | 2.2581 | 2.2581 | 0.0 | 79.35 Neigh | 0.16233 | 0.16233 | 0.16233 | 0.0 | 5.70 Comm | 0.16089 | 0.16089 | 0.16089 | 0.0 | 5.65 Output | 0.00022817 | 0.00022817 | 0.00022817 | 0.0 | 0.01 Modify | 0.0010917 | 0.0010917 | 0.0010917 | 0.0 | 0.04 Other | | 0.263 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48614 ave 48614 max 48614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48614 Ave neighs/atom = 419.086 Neighbor list builds = 74 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1881460 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1881460 -129.16472 -129.16472 -54.92236 43.263919 -61.312745 -146.71825 -129.16472 0 1881500 -129.1657 -129.1657 -4.4361602 -5.1902931 3.2750296 -11.393217 -129.1657 0 1881600 -129.16577 -129.16577 0.49075986 -0.34967204 0.82172845 1.0002232 -129.16577 0 1881700 -129.16577 -129.16577 0.19087131 0.21770665 0.1031683 0.25173898 -129.16577 0 1881800 -129.16577 -129.16577 -0.021411463 -0.0094572035 -0.031692292 -0.023084893 -129.16577 0 1881860 -129.16577 -129.16577 -0.0003280861 -0.00044874375 -0.00028482648 -0.00025068807 -129.16577 0 Loop time of 1.41078 on 1 procs for 400 steps with 116 atoms 49.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.164716006 -129.165770026 -129.165770026 Force two-norm initial, final = 0.469556 5.18218e-06 Force max component initial, final = 0.410175 1.25425e-06 Final line search alpha, max atom move = 1 1.25425e-06 Iterations, force evaluations = 400 800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93441 | 0.93441 | 0.93441 | 0.0 | 66.23 Neigh | 0.25273 | 0.25273 | 0.25273 | 0.0 | 17.91 Comm | 0.053641 | 0.053641 | 0.053641 | 0.0 | 3.80 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.01 Modify | 0.016107 | 0.016107 | 0.016107 | 0.0 | 1.14 Other | | 0.1538 | | | 10.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48582 ave 48582 max 48582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48582 Ave neighs/atom = 418.81 Neighbor list builds = 100 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1881860 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1881860 -129.20382 -129.20382 -69.046051 56.980687 -81.725835 -182.393 -129.20382 0 1881900 -129.20537 -129.20537 14.669406 -8.9737747 44.476601 8.5053924 -129.20537 0 1882000 -129.20548 -129.20548 -0.96750425 -0.46012173 -0.55938519 -1.8830058 -129.20548 0 1882100 -129.20548 -129.20548 0.16575924 -0.033464272 0.48994923 0.040792765 -129.20548 0 1882200 -129.20548 -129.20548 0.08828531 0.069976742 -0.22372988 0.41860907 -129.20548 0 1882300 -129.20548 -129.20548 0.25742039 0.075039869 0.5322524 0.1649689 -129.20548 0 1882400 -129.20548 -129.20548 -0.040940816 -0.031119581 -0.048829434 -0.042873433 -129.20548 0 1882500 -129.20548 -129.20548 -0.00029603926 0.00010918106 0.0056371471 -0.0066344459 -129.20548 0 1882600 -129.20548 -129.20548 -4.0660801e-05 1.6259092e-05 -8.7643175e-05 -5.0598319e-05 -129.20548 0 1882700 -129.20548 -129.20548 -4.6163653e-07 -6.7444174e-07 -5.676439e-07 -1.4282396e-07 -129.20548 0 1882800 -129.20548 -129.20548 2.9023138e-08 4.7307686e-08 1.8551813e-08 2.1209916e-08 -129.20548 0 1882822 -129.20548 -129.20548 -9.1707381e-09 1.6528383e-08 -2.2180919e-08 -2.1859678e-08 -129.20548 0 Loop time of 3.17503 on 1 procs for 962 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.203823887 -129.205483095 -129.205483095 Force two-norm initial, final = 0.591844 9.89682e-11 Force max component initial, final = 0.509827 6.19915e-11 Final line search alpha, max atom move = 1 6.19915e-11 Iterations, force evaluations = 962 1924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4207 | 2.4207 | 2.4207 | 0.0 | 76.24 Neigh | 0.2704 | 0.2704 | 0.2704 | 0.0 | 8.52 Comm | 0.12482 | 0.12482 | 0.12482 | 0.0 | 3.93 Output | 0.00031018 | 0.00031018 | 0.00031018 | 0.0 | 0.01 Modify | 0.0011892 | 0.0011892 | 0.0011892 | 0.0 | 0.04 Other | | 0.3576 | | | 11.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48534 ave 48534 max 48534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48534 Ave neighs/atom = 418.397 Neighbor list builds = 104 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1882822 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1882822 -129.24756 -129.24756 -78.822994 72.077602 -101.12989 -207.41669 -129.24756 0 1882900 -129.2496 -129.2496 4.7956575 9.2685003 -0.19276999 5.3112423 -129.2496 0 1883000 -129.24964 -129.24964 0.049536512 -0.033785193 -0.080642691 0.26303742 -129.24964 0 1883100 -129.24964 -129.24964 -0.034411292 0.13214252 0.06789618 -0.30327258 -129.24964 0 1883200 -129.24964 -129.24964 -0.019564917 -0.017937489 -0.025794833 -0.014962428 -129.24964 0 1883300 -129.24964 -129.24964 0.00072622717 0.0057862019 -0.0032719674 -0.000335553 -129.24964 0 1883400 -129.24964 -129.24964 5.000799e-05 8.6873932e-05 5.7895242e-05 5.2547955e-06 -129.24964 0 1883459 -129.24964 -129.24964 -8.0749632e-06 -1.5589572e-05 -4.3391633e-05 3.4756315e-05 -129.24964 0 Loop time of 1.68437 on 1 procs for 637 steps with 116 atoms 63.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.247559658 -129.249640306 -129.249640306 Force two-norm initial, final = 0.687133 1.6206e-07 Force max component initial, final = 0.579655 1.21248e-07 Final line search alpha, max atom move = 1 1.21248e-07 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1758 | 1.1758 | 1.1758 | 0.0 | 69.81 Neigh | 0.26413 | 0.26413 | 0.26413 | 0.0 | 15.68 Comm | 0.094651 | 0.094651 | 0.094651 | 0.0 | 5.62 Output | 0.00016141 | 0.00016141 | 0.00016141 | 0.0 | 0.01 Modify | 0.00074196 | 0.00074196 | 0.00074196 | 0.0 | 0.04 Other | | 0.1489 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48598 ave 48598 max 48598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48598 Ave neighs/atom = 418.948 Neighbor list builds = 118 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1883459 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1883459 -129.29013 -129.29013 -73.044787 90.002717 -118.08839 -191.04869 -129.29013 0 1883500 -129.29188 -129.29188 -9.5326502 -9.7100186 -2.3288551 -16.559077 -129.29188 0 1883600 -129.29202 -129.29202 -0.84051059 2.4762358 -2.1532253 -2.8445423 -129.29202 0 1883700 -129.29203 -129.29203 -1.7931199 0.37328431 -5.0787139 -0.67393016 -129.29203 0 1883800 -129.29203 -129.29203 -0.031614363 -0.053585202 0.0064677581 -0.047725644 -129.29203 0 1883900 -129.29203 -129.29203 0.0024599881 -0.018066079 0.0076424103 0.017803633 -129.29203 0 1884000 -129.29203 -129.29203 0.00053204733 0.00035188338 -0.0001168108 0.0013610694 -129.29203 0 1884100 -129.29203 -129.29203 3.3871e-05 0.0001490109 3.1387721e-05 -7.8785625e-05 -129.29203 0 1884200 -129.29203 -129.29203 -1.2981553e-08 -2.1347059e-07 3.7756042e-07 -2.0303449e-07 -129.29203 0 1884244 -129.29203 -129.29203 -1.7635214e-08 8.2764185e-09 -4.3154036e-08 -1.8028023e-08 -129.29203 0 Loop time of 1.99357 on 1 procs for 785 steps with 116 atoms 66.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.290127002 -129.292026807 -129.292026807 Force two-norm initial, final = 0.686621 1.33618e-10 Force max component initial, final = 0.53379 1.20566e-10 Final line search alpha, max atom move = 1 1.20566e-10 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5783 | 1.5783 | 1.5783 | 0.0 | 79.17 Neigh | 0.15817 | 0.15817 | 0.15817 | 0.0 | 7.93 Comm | 0.062953 | 0.062953 | 0.062953 | 0.0 | 3.16 Output | 0.000211 | 0.000211 | 0.000211 | 0.0 | 0.01 Modify | 0.0009656 | 0.0009656 | 0.0009656 | 0.0 | 0.05 Other | | 0.193 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48606 ave 48606 max 48606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48606 Ave neighs/atom = 419.017 Neighbor list builds = 102 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1884244 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1884244 -129.32216 -129.32216 -53.32135 110.32066 -129.28537 -140.99934 -129.32216 0 1884300 -129.32319 -129.32319 -2.9722047 9.216912 -6.7898597 -11.343666 -129.32319 0 1884400 -129.32325 -129.32325 0.36231512 0.13145512 1.112895 -0.1574048 -129.32325 0 1884500 -129.32325 -129.32325 0.31791784 0.6456157 0.69890156 -0.39076373 -129.32325 0 1884600 -129.32325 -129.32325 0.22476749 0.26372365 0.24276111 0.16781771 -129.32325 0 1884700 -129.32325 -129.32325 0.013279739 0.15289272 -0.042627981 -0.07042552 -129.32325 0 1884800 -129.32325 -129.32325 -0.0028150912 -0.010871083 0.0016627184 0.00076309096 -129.32325 0 1884900 -129.32325 -129.32325 7.6971989e-08 6.7809247e-08 -1.9908212e-06 2.153928e-06 -129.32325 0 1885000 -129.32325 -129.32325 -3.0613e-07 -3.162374e-07 -2.7562863e-07 -3.2652397e-07 -129.32325 0 1885021 -129.32325 -129.32325 2.2374914e-08 2.7653987e-07 -3.5681499e-07 1.4739986e-07 -129.32325 0 Loop time of 2.30937 on 1 procs for 777 steps with 116 atoms 58.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.322161829 -129.323247296 -129.323247296 Force two-norm initial, final = 0.623295 1.32993e-09 Force max component initial, final = 0.39387 9.96799e-10 Final line search alpha, max atom move = 1 9.96799e-10 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8625 | 1.8625 | 1.8625 | 0.0 | 80.65 Neigh | 0.1541 | 0.1541 | 0.1541 | 0.0 | 6.67 Comm | 0.091012 | 0.091012 | 0.091012 | 0.0 | 3.94 Output | 0.0002532 | 0.0002532 | 0.0002532 | 0.0 | 0.01 Modify | 0.0010145 | 0.0010145 | 0.0010145 | 0.0 | 0.04 Other | | 0.2005 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48606 ave 48606 max 48606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48606 Ave neighs/atom = 419.017 Neighbor list builds = 78 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1885021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1885021 -129.33155 -129.33155 -14.57967 127.2102 -132.26376 -38.685453 -129.33155 0 1885100 -129.33172 -129.33172 1.5229274 -1.0574434 5.4609822 0.16524347 -129.33172 0 1885200 -129.33172 -129.33172 0.48338753 0.33053438 0.44577274 0.67385546 -129.33172 0 1885300 -129.33172 -129.33172 -0.085543281 -0.10235843 -0.0086049172 -0.14566649 -129.33172 0 1885400 -129.33172 -129.33172 0.00094611891 -0.00013950594 0.0015386954 0.0014391673 -129.33172 0 1885467 -129.33172 -129.33172 -0.0027350994 -0.010521723 0.0034624584 -0.001146034 -129.33172 0 Loop time of 1.50039 on 1 procs for 446 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.331549549 -129.331723341 -129.331723341 Force two-norm initial, final = 0.524389 3.12043e-05 Force max component initial, final = 0.369414 2.93779e-05 Final line search alpha, max atom move = 1 2.93779e-05 Iterations, force evaluations = 446 892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2223 | 1.2223 | 1.2223 | 0.0 | 81.46 Neigh | 0.10211 | 0.10211 | 0.10211 | 0.0 | 6.81 Comm | 0.029079 | 0.029079 | 0.029079 | 0.0 | 1.94 Output | 0.00010538 | 0.00010538 | 0.00010538 | 0.0 | 0.01 Modify | 0.00053549 | 0.00053549 | 0.00053549 | 0.0 | 0.04 Other | | 0.1463 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48603 ave 48603 max 48603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48603 Ave neighs/atom = 418.991 Neighbor list builds = 58 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1885467 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1885467 -129.30679 -129.30679 43.54685 137.46935 -123.70312 116.87431 -129.30679 0 1885500 -129.30749 -129.30749 7.1557003 -5.5654347 7.3940033 19.638532 -129.30749 0 1885600 -129.30753 -129.30753 -0.81008717 -1.0821868 -0.035079179 -1.3129955 -129.30753 0 1885700 -129.30753 -129.30753 -0.15632399 0.099982566 -0.30637472 -0.26257982 -129.30753 0 1885800 -129.30753 -129.30753 -0.00054522921 -0.012659484 0.015615149 -0.0045913525 -129.30753 0 1885900 -129.30753 -129.30753 -0.011374625 -0.053497685 -0.029347524 0.048721333 -129.30753 0 1886000 -129.30753 -129.30753 -7.7158787e-05 0.00014167279 -0.00012594748 -0.00024720166 -129.30753 0 1886100 -129.30753 -129.30753 -2.8772719e-05 -4.0257083e-05 6.101376e-06 -5.2162451e-05 -129.30753 0 1886200 -129.30753 -129.30753 -1.5548403e-08 1.420033e-08 4.1832557e-08 -1.026781e-07 -129.30753 0 1886300 -129.30753 -129.30753 -1.2712859e-08 -2.7262117e-08 -5.6538342e-09 -5.2226248e-09 -129.30753 0 1886304 -129.30753 -129.30753 2.3950901e-10 1.4987239e-08 -6.2569774e-09 -8.0117341e-09 -129.30753 0 Loop time of 2.60457 on 1 procs for 837 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.306792577 -129.307531486 -129.307531486 Force two-norm initial, final = 0.615521 5.10805e-11 Force max component initial, final = 0.383938 4.18527e-11 Final line search alpha, max atom move = 1 4.18527e-11 Iterations, force evaluations = 837 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1332 | 2.1332 | 2.1332 | 0.0 | 81.90 Neigh | 0.13342 | 0.13342 | 0.13342 | 0.0 | 5.12 Comm | 0.12237 | 0.12237 | 0.12237 | 0.0 | 4.70 Output | 0.00023389 | 0.00023389 | 0.00023389 | 0.0 | 0.01 Modify | 0.0009675 | 0.0009675 | 0.0009675 | 0.0 | 0.04 Other | | 0.2144 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48603 ave 48603 max 48603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48603 Ave neighs/atom = 418.991 Neighbor list builds = 72 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1886304 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1886304 -129.24366 -129.24366 112.14558 136.51608 -103.26572 303.18639 -129.24366 0 1886400 -129.2478 -129.2478 -18.664781 -34.039997 -2.5851159 -19.36923 -129.2478 0 1886500 -129.24782 -129.24782 0.0049519993 0.77614118 -1.1255111 0.3642259 -129.24782 0 1886600 -129.24782 -129.24782 0.36252564 0.73095213 0.10911085 0.24751393 -129.24782 0 1886700 -129.24782 -129.24782 -0.022776526 -0.025904953 -0.026468106 -0.015956518 -129.24782 0 1886800 -129.24782 -129.24782 -0.030747456 -0.059138879 0.057702712 -0.090806203 -129.24782 0 1886900 -129.24782 -129.24782 0.0028748003 -0.0052704767 0.0060519528 0.0078429249 -129.24782 0 1887000 -129.24782 -129.24782 0.0012699225 0.00089574157 0.0006728284 0.0022411976 -129.24782 0 1887100 -129.24782 -129.24782 -3.5360806e-05 -7.8056113e-05 -0.0001128241 8.4797797e-05 -129.24782 0 1887200 -129.24782 -129.24782 -3.6208083e-07 -3.6233139e-07 -4.133155e-07 -3.1059561e-07 -129.24782 0 1887300 -129.24782 -129.24782 1.0217062e-08 -1.5456393e-08 4.2630279e-08 3.4772994e-09 -129.24782 0 1887400 -129.24782 -129.24782 9.3014414e-10 -7.1240281e-10 3.7678107e-09 -2.6497544e-10 -129.24782 0 1887418 -129.24782 -129.24782 3.840306e-09 4.4560941e-09 2.0219002e-09 5.0429237e-09 -129.24782 0 Loop time of 2.3854 on 1 procs for 1114 steps with 116 atoms 75.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.243657825 -129.247820386 -129.247820386 Force two-norm initial, final = 0.991371 2.4856e-11 Force max component initial, final = 0.846864 1.40846e-11 Final line search alpha, max atom move = 1 1.40846e-11 Iterations, force evaluations = 1114 2228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9649 | 1.9649 | 1.9649 | 0.0 | 82.37 Neigh | 0.12704 | 0.12704 | 0.12704 | 0.0 | 5.33 Comm | 0.066986 | 0.066986 | 0.066986 | 0.0 | 2.81 Output | 0.00029373 | 0.00029373 | 0.00029373 | 0.0 | 0.01 Modify | 0.0012932 | 0.0012932 | 0.0012932 | 0.0 | 0.05 Other | | 0.2249 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48603 ave 48603 max 48603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48603 Ave neighs/atom = 418.991 Neighbor list builds = 86 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1887418 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1887418 -129.14953 -129.14953 171.88986 117.22196 -78.013841 476.46146 -129.14953 0 1887500 -129.15888 -129.15888 -10.206715 -7.8285084 -11.640498 -11.151137 -129.15888 0 1887600 -129.15905 -129.15905 -2.3227012 -3.3233725 -2.094153 -1.5505781 -129.15905 0 1887700 -129.15905 -129.15905 0.28046155 0.0720834 0.8482381 -0.078936846 -129.15905 0 1887800 -129.15906 -129.15906 0.1341564 0.068517411 0.037351698 0.2966001 -129.15906 0 1887900 -129.15906 -129.15906 -0.51205566 -1.0594172 0.099464516 -0.57621425 -129.15906 0 1888000 -129.15906 -129.15906 -0.020491399 0.065194653 -0.11275015 -0.013918696 -129.15906 0 1888100 -129.15906 -129.15906 -0.10052371 -0.13305275 -0.12507827 -0.043440101 -129.15906 0 1888200 -129.15906 -129.15906 0.0078193503 -0.067040654 -0.030961678 0.12146038 -129.15906 0 1888300 -129.15906 -129.15906 -0.024195774 -0.017532687 -0.029480832 -0.025573802 -129.15906 0 1888400 -129.15906 -129.15906 0.0039533173 -0.027845657 -0.019398285 0.059103894 -129.15906 0 1888500 -129.15906 -129.15906 0.0049834017 0.0045658158 4.0755014e-05 0.010343634 -129.15906 0 1888600 -129.15906 -129.15906 -0.00011336456 -0.00031667958 0.00034218156 -0.00036559567 -129.15906 0 1888603 -129.15906 -129.15906 -9.1280678e-05 0.00035685884 0.00020845825 -0.00083915913 -129.15906 0 Loop time of 2.69711 on 1 procs for 1185 steps with 116 atoms 69.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.149531382 -129.159055521 -129.159055521 Force two-norm initial, final = 1.42011 2.92004e-06 Force max component initial, final = 1.33124 2.34432e-06 Final line search alpha, max atom move = 1 2.34432e-06 Iterations, force evaluations = 1185 2370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1773 | 2.1773 | 2.1773 | 0.0 | 80.73 Neigh | 0.17577 | 0.17577 | 0.17577 | 0.0 | 6.52 Comm | 0.094461 | 0.094461 | 0.094461 | 0.0 | 3.50 Output | 0.00034213 | 0.00034213 | 0.00034213 | 0.0 | 0.01 Modify | 0.0014291 | 0.0014291 | 0.0014291 | 0.0 | 0.05 Other | | 0.2478 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48539 ave 48539 max 48539 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48539 Ave neighs/atom = 418.44 Neighbor list builds = 128 Dangerous builds = 88 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1888603 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1888603 -129.03926 -129.03926 210.96853 88.21338 -52.764642 597.45685 -129.03926 0 1888700 -129.05328 -129.05328 15.360842 15.646849 18.713286 11.72239 -129.05328 0 1888800 -129.05336 -129.05336 -1.8586625 -4.4600531 -2.8751918 1.7592575 -129.05336 0 1888900 -129.05336 -129.05336 -0.049894959 0.26433372 -0.25721276 -0.15680584 -129.05336 0 1889000 -129.05337 -129.05337 0.31725877 0.77722154 0.082658624 0.091896146 -129.05337 0 1889100 -129.05337 -129.05337 0.026642457 0.044742128 -0.019716938 0.05490218 -129.05337 0 1889200 -129.05337 -129.05337 0.012020574 0.02777714 -0.074355568 0.082640149 -129.05337 0 1889300 -129.05337 -129.05337 0.0010741535 0.00046810228 0.0017322471 0.001022111 -129.05337 0 1889400 -129.05337 -129.05337 -0.00027296684 -0.00020237773 -0.00039403552 -0.00022248728 -129.05337 0 1889500 -129.05337 -129.05337 -2.2458952e-07 -3.7390686e-06 2.9206749e-07 2.7732326e-06 -129.05337 0 1889600 -129.05337 -129.05337 -2.337142e-08 -2.0917861e-08 -1.7416253e-08 -3.1780145e-08 -129.05337 0 1889621 -129.05337 -129.05337 1.6784972e-09 2.6006138e-09 1.3323082e-09 1.1025697e-09 -129.05337 0 Loop time of 3.41535 on 1 procs for 1018 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.039257473 -129.053365878 -129.053365878 Force two-norm initial, final = 1.73461 2.27182e-11 Force max component initial, final = 1.67006 7.27403e-12 Final line search alpha, max atom move = 1 7.27403e-12 Iterations, force evaluations = 1018 2036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.581 | 2.581 | 2.581 | 0.0 | 75.57 Neigh | 0.2735 | 0.2735 | 0.2735 | 0.0 | 8.01 Comm | 0.12004 | 0.12004 | 0.12004 | 0.0 | 3.51 Output | 0.0125 | 0.0125 | 0.0125 | 0.0 | 0.37 Modify | 0.029621 | 0.029621 | 0.029621 | 0.0 | 0.87 Other | | 0.3987 | | | 11.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48523 ave 48523 max 48523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48523 Ave neighs/atom = 418.302 Neighbor list builds = 146 Dangerous builds = 96 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1889621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1889621 -128.92627 -128.92627 225.99463 56.246247 -32.727671 654.46532 -128.92627 0 1889700 -128.94219 -128.94219 7.022075 8.6327528 35.896372 -23.4629 -128.94219 0 1889800 -128.9426 -128.9426 -0.25513487 -0.0022314239 -0.46016964 -0.30300356 -128.9426 0 1889900 -128.9426 -128.9426 0.30838664 -0.55571877 0.73607024 0.74480845 -128.9426 0 1890000 -128.94261 -128.94261 -0.0091219701 -0.0078890994 -0.010524433 -0.0089523776 -128.94261 0 1890100 -128.94261 -128.94261 -0.00085445897 -0.0018401614 0.0009501843 -0.0016733999 -128.94261 0 1890127 -128.94261 -128.94261 0.00034223779 0.00034538716 0.00020214797 0.00047917824 -128.94261 0 Loop time of 1.7969 on 1 procs for 506 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.92626901 -128.942605254 -128.942605254 Force two-norm initial, final = 1.88222 1.78968e-06 Force max component initial, final = 1.83043 1.34005e-06 Final line search alpha, max atom move = 1 1.34005e-06 Iterations, force evaluations = 506 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2334 | 1.2334 | 1.2334 | 0.0 | 68.64 Neigh | 0.32275 | 0.32275 | 0.32275 | 0.0 | 17.96 Comm | 0.040697 | 0.040697 | 0.040697 | 0.0 | 2.26 Output | 0.00010633 | 0.00010633 | 0.00010633 | 0.0 | 0.01 Modify | 0.00061369 | 0.00061369 | 0.00061369 | 0.0 | 0.03 Other | | 0.1994 | | | 11.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48475 ave 48475 max 48475 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48475 Ave neighs/atom = 417.888 Neighbor list builds = 145 Dangerous builds = 101 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1890127 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1890127 -128.8196 -128.8196 219.65542 24.222929 -18.774097 653.51742 -128.8196 0 1890200 -128.83513 -128.83513 2.1253786 10.882595 -6.1490293 1.6425697 -128.83513 0 1890300 -128.83543 -128.83543 0.47628888 1.9377713 0.77668364 -1.2855883 -128.83543 0 1890400 -128.83544 -128.83544 1.2270442 2.6435682 0.87690091 0.16066357 -128.83544 0 1890500 -128.83544 -128.83544 0.13819212 0.14160353 0.037407917 0.2355649 -128.83544 0 1890600 -128.83544 -128.83544 -0.11942461 -0.17428872 -0.29693267 0.11294755 -128.83544 0 1890700 -128.83544 -128.83544 -0.086986719 -0.15797722 -0.10522364 0.0022407102 -128.83544 0 1890800 -128.83544 -128.83544 -0.003505967 -0.0109599 -0.0097193567 0.010161356 -128.83544 0 1890880 -128.83544 -128.83544 -0.0029925764 -0.0047258938 -0.0027998481 -0.0014519872 -128.83544 0 Loop time of 2.63538 on 1 procs for 753 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.819602808 -128.835438024 -128.835438024 Force two-norm initial, final = 1.87254 2.39241e-05 Force max component initial, final = 1.82894 1.3236e-05 Final line search alpha, max atom move = 1 1.3236e-05 Iterations, force evaluations = 753 1506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8562 | 1.8562 | 1.8562 | 0.0 | 70.43 Neigh | 0.38751 | 0.38751 | 0.38751 | 0.0 | 14.70 Comm | 0.121 | 0.121 | 0.121 | 0.0 | 4.59 Output | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 0.01 Modify | 0.00090718 | 0.00090718 | 0.00090718 | 0.0 | 0.03 Other | | 0.2696 | | | 10.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48491 ave 48491 max 48491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48491 Ave neighs/atom = 418.026 Neighbor list builds = 164 Dangerous builds = 105 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1890880 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1890880 -128.7228 -128.7228 203.74186 2.5096334 -9.8543569 618.57031 -128.7228 0 1890900 -128.73515 -128.73515 -121.43572 -129.23319 -139.51595 -95.558025 -128.73515 0 1891000 -128.73667 -128.73667 -1.967073 -0.53981557 -1.7329767 -3.6284267 -128.73667 0 1891100 -128.73677 -128.73677 0.45708277 0.39664809 0.35922973 0.61537048 -128.73677 0 1891200 -128.73677 -128.73677 0.45255882 0.7530274 0.12693878 0.47771029 -128.73677 0 1891300 -128.73677 -128.73677 -0.0099286464 -0.011060751 -0.0047290195 -0.013996169 -128.73677 0 1891400 -128.73677 -128.73677 0.0072934562 0.0043535993 0.0098816161 0.0076451533 -128.73677 0 1891461 -128.73677 -128.73677 0.00021304607 0.00044073405 -0.00048886582 0.00068726999 -128.73677 0 Loop time of 2.03157 on 1 procs for 581 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.722801131 -128.736774772 -128.736774772 Force two-norm initial, final = 1.77055 2.69697e-06 Force max component initial, final = 1.73225 1.92454e-06 Final line search alpha, max atom move = 1 1.92454e-06 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4857 | 1.4857 | 1.4857 | 0.0 | 73.13 Neigh | 0.25085 | 0.25085 | 0.25085 | 0.0 | 12.35 Comm | 0.10363 | 0.10363 | 0.10363 | 0.0 | 5.10 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.01 Modify | 0.00074387 | 0.00074387 | 0.00074387 | 0.0 | 0.04 Other | | 0.1905 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48459 ave 48459 max 48459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48459 Ave neighs/atom = 417.75 Neighbor list builds = 116 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1891461 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1891461 -128.6375 -128.6375 185.26981 -5.9980161 -3.7523632 565.55981 -128.6375 0 1891500 -128.64844 -128.64844 -19.08135 -6.0911388 39.610044 -90.762957 -128.64844 0 1891600 -128.64904 -128.64904 6.1707166 12.193859 2.0842479 4.234043 -128.64904 0 1891700 -128.64906 -128.64906 -0.18215109 -0.86307519 -0.18156842 0.49819032 -128.64906 0 1891800 -128.64906 -128.64906 -0.084162567 0.057253209 -0.0046607283 -0.30508018 -128.64906 0 1891900 -128.64906 -128.64906 0.088190675 0.12598905 0.028012609 0.11057037 -128.64906 0 1892000 -128.64906 -128.64906 0.071228976 0.15198187 0.10949979 -0.047794729 -128.64906 0 1892100 -128.64906 -128.64906 0.0011796587 -0.058435853 -0.010678297 0.072653126 -128.64906 0 1892200 -128.64906 -128.64906 0.0049915782 0.0058423202 0.0047406036 0.0043918108 -128.64906 0 1892300 -128.64906 -128.64906 -0.00034470381 -2.7413269e-05 -0.0069601114 0.0059534132 -128.64906 0 1892400 -128.64906 -128.64906 4.2797767e-05 -0.00068167993 0.0013763487 -0.00056627542 -128.64906 0 1892429 -128.64906 -128.64906 -0.00040408189 -0.0010801213 -0.00012851309 -3.6112922e-06 -128.64906 0 Loop time of 3.25831 on 1 procs for 968 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.637496884 -128.649059884 -128.649059884 Force two-norm initial, final = 1.61832 4.26284e-06 Force max component initial, final = 1.58477 3.02868e-06 Final line search alpha, max atom move = 1 3.02868e-06 Iterations, force evaluations = 968 1936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.627 | 2.627 | 2.627 | 0.0 | 80.63 Neigh | 0.23661 | 0.23661 | 0.23661 | 0.0 | 7.26 Comm | 0.099591 | 0.099591 | 0.099591 | 0.0 | 3.06 Output | 0.00027275 | 0.00027275 | 0.00027275 | 0.0 | 0.01 Modify | 0.0011909 | 0.0011909 | 0.0011909 | 0.0 | 0.04 Other | | 0.2936 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48407 ave 48407 max 48407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48407 Ave neighs/atom = 417.302 Neighbor list builds = 135 Dangerous builds = 90 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1892429 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1892429 -128.56413 -128.56413 161.32932 -15.713608 0.59037159 499.11121 -128.56413 0 1892500 -128.57292 -128.57292 9.4658592 -0.96409005 28.486248 0.87541988 -128.57292 0 1892600 -128.57312 -128.57312 -0.44691694 1.3936306 -0.25231843 -2.4820629 -128.57312 0 1892700 -128.57314 -128.57314 -0.36416327 0.28016127 -0.26786763 -1.1047835 -128.57314 0 1892800 -128.57314 -128.57314 0.067057286 0.11814964 0.19623839 -0.11321616 -128.57314 0 1892900 -128.57314 -128.57314 -0.51430678 -0.36120861 -0.66247085 -0.51924089 -128.57314 0 1893000 -128.57314 -128.57314 0.22708832 0.15236562 0.2264553 0.30244404 -128.57314 0 1893100 -128.57314 -128.57314 -0.010234606 -0.078102099 -0.021950936 0.069349217 -128.57314 0 1893200 -128.57314 -128.57314 0.0052842029 0.0023743279 0.012012416 0.0014658645 -128.57314 0 1893300 -128.57314 -128.57314 0.0044016156 0.0016708378 0.0095357119 0.0019982971 -128.57314 0 1893400 -128.57314 -128.57314 0.0018830635 0.0017643846 0.0039770272 -9.2221198e-05 -128.57314 0 1893500 -128.57314 -128.57314 7.2293722e-05 5.6059405e-05 8.3623837e-05 7.7197922e-05 -128.57314 0 1893600 -128.57314 -128.57314 7.7591647e-08 1.7179307e-07 -4.3845347e-08 1.0482722e-07 -128.57314 0 1893611 -128.57314 -128.57314 -1.0874279e-07 -1.7850976e-07 1.6484313e-07 -3.1256175e-07 -128.57314 0 Loop time of 3.89064 on 1 procs for 1182 steps with 116 atoms 48.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.564127675 -128.573137997 -128.573137997 Force two-norm initial, final = 1.42864 1.12561e-09 Force max component initial, final = 1.3994 8.7635e-10 Final line search alpha, max atom move = 1 8.7635e-10 Iterations, force evaluations = 1182 2364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9919 | 2.9919 | 2.9919 | 0.0 | 76.90 Neigh | 0.3492 | 0.3492 | 0.3492 | 0.0 | 8.98 Comm | 0.19827 | 0.19827 | 0.19827 | 0.0 | 5.10 Output | 0.0002768 | 0.0002768 | 0.0002768 | 0.0 | 0.01 Modify | 0.027811 | 0.027811 | 0.027811 | 0.0 | 0.71 Other | | 0.3232 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48327 ave 48327 max 48327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48327 Ave neighs/atom = 416.612 Neighbor list builds = 167 Dangerous builds = 116 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1893611 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1893611 -128.50216 -128.50216 135.05834 -21.641364 0.19223565 426.62415 -128.50216 0 1893700 -128.50868 -128.50868 -0.12019714 2.3091849 0.80801147 -3.4777878 -128.50868 0 1893800 -128.50881 -128.50881 1.2167418 3.7628284 -0.32243949 0.20983646 -128.50881 0 1893900 -128.50881 -128.50881 0.85269358 0.61139942 1.9638346 -0.01715326 -128.50881 0 1894000 -128.50881 -128.50881 0.024950838 0.093577625 -0.014894383 -0.003830729 -128.50881 0 1894100 -128.50881 -128.50881 0.01538923 -0.0089556123 0.036171846 0.018951458 -128.50881 0 1894194 -128.50881 -128.50881 0.0053787294 0.0009356 0.0058016821 0.0093989062 -128.50881 0 Loop time of 1.93419 on 1 procs for 583 steps with 116 atoms 49.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.502155345 -128.508814843 -128.508814843 Force two-norm initial, final = 1.22223 3.30655e-05 Force max component initial, final = 1.1968 2.63665e-05 Final line search alpha, max atom move = 1 2.63665e-05 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3943 | 1.3943 | 1.3943 | 0.0 | 72.09 Neigh | 0.29019 | 0.29019 | 0.29019 | 0.0 | 15.00 Comm | 0.058514 | 0.058514 | 0.058514 | 0.0 | 3.03 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.01 Modify | 0.00065422 | 0.00065422 | 0.00065422 | 0.0 | 0.03 Other | | 0.1904 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48263 ave 48263 max 48263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48263 Ave neighs/atom = 416.06 Neighbor list builds = 124 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1894194 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1894194 -128.45087 -128.45087 111.55203 -22.353063 0.98884989 356.02031 -128.45087 0 1894200 -128.45394 -128.45394 -78.535379 -107.30493 -103.29128 -25.009924 -128.45394 0 1894300 -128.45543 -128.45543 -1.1466011 -0.48238057 -1.104594 -1.8528286 -128.45543 0 1894400 -128.45555 -128.45555 0.074079317 -0.17901675 0.26283187 0.13842283 -128.45555 0 1894500 -128.45555 -128.45555 0.1009858 -0.023300078 0.19474767 0.13150981 -128.45555 0 1894600 -128.45555 -128.45555 -0.0017135388 -0.00093355073 -0.00070070582 -0.0035063598 -128.45555 0 1894700 -128.45555 -128.45555 -0.00088598374 -0.0011244818 0.0010455658 -0.0025790352 -128.45555 0 1894800 -128.45555 -128.45555 5.8286469e-07 -4.1563512e-08 1.8642888e-06 -7.4131198e-08 -128.45555 0 1894900 -128.45555 -128.45555 1.4067883e-07 -9.260488e-08 1.6952919e-07 3.4511219e-07 -128.45555 0 1894929 -128.45555 -128.45555 -2.5109508e-08 -7.4833518e-08 -6.649154e-08 6.5996535e-08 -128.45555 0 Loop time of 2.26433 on 1 procs for 735 steps with 116 atoms 49.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.450867271 -128.455552075 -128.455552075 Force two-norm initial, final = 1.02066 5.81754e-10 Force max component initial, final = 0.999199 2.10118e-10 Final line search alpha, max atom move = 1 2.10118e-10 Iterations, force evaluations = 735 1470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6354 | 1.6354 | 1.6354 | 0.0 | 72.22 Neigh | 0.30494 | 0.30494 | 0.30494 | 0.0 | 13.47 Comm | 0.067256 | 0.067256 | 0.067256 | 0.0 | 2.97 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.01 Modify | 0.00083852 | 0.00083852 | 0.00083852 | 0.0 | 0.04 Other | | 0.2557 | | | 11.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48199 ave 48199 max 48199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48199 Ave neighs/atom = 415.509 Neighbor list builds = 126 Dangerous builds = 88 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1894929 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1894929 -128.40971 -128.40971 86.957641 -24.427291 -0.57981737 285.88003 -128.40971 0 1895000 -128.41268 -128.41268 -1.9614553 1.2644243 -4.7029537 -2.4458364 -128.41268 0 1895100 -128.41278 -128.41278 -1.8895725 -0.13449458 -1.211564 -4.3226588 -128.41278 0 1895200 -128.41278 -128.41278 0.14964611 0.32501337 0.027552935 0.096372035 -128.41278 0 1895300 -128.41278 -128.41278 0.076870564 -0.014606456 0.28418401 -0.038965863 -128.41278 0 1895400 -128.41278 -128.41278 0.02962716 0.051101094 -0.0091858311 0.046966216 -128.41278 0 1895500 -128.41278 -128.41278 0.010023578 0.0023143311 -0.00085799288 0.028614395 -128.41278 0 1895600 -128.41278 -128.41278 0.0095049549 -0.02351045 0.026753155 0.02527216 -128.41278 0 1895700 -128.41278 -128.41278 0.00079923469 0.00076975096 0.00089060231 0.0007373508 -128.41278 0 1895800 -128.41278 -128.41278 0.00052544238 0.00099494502 0.00020155126 0.00037983087 -128.41278 0 1895900 -128.41278 -128.41278 9.7789982e-05 0.00015814912 0.00015460835 -1.938753e-05 -128.41278 0 1896000 -128.41278 -128.41278 8.266051e-06 -2.1015911e-05 1.28209e-05 3.2993164e-05 -128.41278 0 1896089 -128.41278 -128.41278 -5.8260179e-08 -8.8013119e-08 -5.6102028e-08 -3.0665391e-08 -128.41278 0 Loop time of 3.38367 on 1 procs for 1160 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.409713312 -128.412782774 -128.412782774 Force two-norm initial, final = 0.821001 3.06859e-10 Force max component initial, final = 0.802663 2.47202e-10 Final line search alpha, max atom move = 1 2.47202e-10 Iterations, force evaluations = 1160 2320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7706 | 2.7706 | 2.7706 | 0.0 | 81.88 Neigh | 0.1432 | 0.1432 | 0.1432 | 0.0 | 4.23 Comm | 0.106 | 0.106 | 0.106 | 0.0 | 3.13 Output | 0.00028324 | 0.00028324 | 0.00028324 | 0.0 | 0.01 Modify | 0.0013101 | 0.0013101 | 0.0013101 | 0.0 | 0.04 Other | | 0.3623 | | | 10.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48199 ave 48199 max 48199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48199 Ave neighs/atom = 415.509 Neighbor list builds = 94 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1896089 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1896089 -128.3781 -128.3781 67.367156 -18.091746 -0.3210596 220.51427 -128.3781 0 1896100 -128.37957 -128.37957 -29.029732 -16.068236 -47.802972 -23.217988 -128.37957 0 1896200 -128.37993 -128.37993 -0.080510247 0.61549283 1.4029548 -2.2599783 -128.37993 0 1896300 -128.37995 -128.37995 0.20563914 -0.16324326 0.54908114 0.23107954 -128.37995 0 1896400 -128.37995 -128.37995 0.080409946 0.090069941 0.12010033 0.031059569 -128.37995 0 1896500 -128.37995 -128.37995 -0.036781952 0.011497318 -0.063868387 -0.057974789 -128.37995 0 1896600 -128.37995 -128.37995 0.0041073157 0.0019079618 0.0053526208 0.0050613645 -128.37995 0 1896700 -128.37995 -128.37995 0.00070454115 0.0081865192 -0.0014222228 -0.0046506729 -128.37995 0 1896800 -128.37995 -128.37995 0.00039854235 0.0004034992 0.00039186092 0.00040026694 -128.37995 0 1896856 -128.37995 -128.37995 1.5642884e-05 7.6781327e-06 3.4907611e-05 4.3429082e-06 -128.37995 0 Loop time of 2.34144 on 1 procs for 767 steps with 116 atoms 49.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.378104818 -128.379950085 -128.379950085 Force two-norm initial, final = 0.633066 1.08458e-07 Force max component initial, final = 0.619336 9.8064e-08 Final line search alpha, max atom move = 1 9.8064e-08 Iterations, force evaluations = 767 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7687 | 1.7687 | 1.7687 | 0.0 | 75.54 Neigh | 0.22576 | 0.22576 | 0.22576 | 0.0 | 9.64 Comm | 0.14133 | 0.14133 | 0.14133 | 0.0 | 6.04 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.01 Modify | 0.00080872 | 0.00080872 | 0.00080872 | 0.0 | 0.03 Other | | 0.2047 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48199 ave 48199 max 48199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48199 Ave neighs/atom = 415.509 Neighbor list builds = 112 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1896856 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1896856 -128.35555 -128.35555 48.225404 -13.083358 1.8395596 155.92001 -128.35555 0 1896900 -128.35643 -128.35643 10.170348 8.3169564 37.572486 -15.378398 -128.35643 0 1897000 -128.35649 -128.35649 6.8232434 9.2594822 11.825049 -0.61480153 -128.35649 0 1897100 -128.3565 -128.3565 0.13910561 0.42481383 -0.05158366 0.044086661 -128.3565 0 1897200 -128.3565 -128.3565 -0.19055597 -0.43712878 0.092297383 -0.22683652 -128.3565 0 1897300 -128.3565 -128.3565 0.034333935 0.019011203 0.060599422 0.023391181 -128.3565 0 1897400 -128.3565 -128.3565 -0.0051211598 -0.011682266 -0.0042792251 0.00059801187 -128.3565 0 1897500 -128.3565 -128.3565 0.00091439983 0.0066573872 0.00053981187 -0.0044539996 -128.3565 0 1897600 -128.3565 -128.3565 5.3776336e-07 2.5170575e-06 2.3858945e-05 -2.4762712e-05 -128.3565 0 1897700 -128.3565 -128.3565 2.7825066e-08 1.6397797e-07 -1.1746211e-07 3.6959336e-08 -128.3565 0 1897769 -128.3565 -128.3565 -4.0783309e-09 -1.7895901e-09 -2.1229388e-09 -8.3224637e-09 -128.3565 0 Loop time of 2.72225 on 1 procs for 913 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.355547831 -128.356497735 -128.356497735 Force two-norm initial, final = 0.447826 4.11609e-11 Force max component initial, final = 0.438028 2.33806e-11 Final line search alpha, max atom move = 1 2.33806e-11 Iterations, force evaluations = 913 1826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1409 | 2.1409 | 2.1409 | 0.0 | 78.64 Neigh | 0.21965 | 0.21965 | 0.21965 | 0.0 | 8.07 Comm | 0.13758 | 0.13758 | 0.13758 | 0.0 | 5.05 Output | 0.00025988 | 0.00025988 | 0.00025988 | 0.0 | 0.01 Modify | 0.0010264 | 0.0010264 | 0.0010264 | 0.0 | 0.04 Other | | 0.2229 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48215 ave 48215 max 48215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48215 Ave neighs/atom = 415.647 Neighbor list builds = 124 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1897769 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1897769 -128.34185 -128.34185 27.355116 -10.385231 0.31701938 92.13356 -128.34185 0 1897800 -128.34217 -128.34217 -3.2941737 -4.9872116 -15.639344 10.744034 -128.34217 0 1897900 -128.3422 -128.3422 -0.17673202 -0.15188139 0.41383017 -0.79214483 -128.3422 0 1898000 -128.3422 -128.3422 -0.042171885 -0.085552552 -0.017157135 -0.023805968 -128.3422 0 1898100 -128.3422 -128.3422 -0.069780656 -0.20153208 0.043315427 -0.051125314 -128.3422 0 1898200 -128.3422 -128.3422 -0.01102242 -0.14656498 0.12618561 -0.012687891 -128.3422 0 1898292 -128.3422 -128.3422 -0.0063465283 -0.010341406 -0.0014954973 -0.0072026818 -128.3422 0 Loop time of 1.53177 on 1 procs for 523 steps with 116 atoms 48.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.341851211 -128.342199298 -128.342199298 Force two-norm initial, final = 0.265587 3.57354e-05 Force max component initial, final = 0.258881 2.90612e-05 Final line search alpha, max atom move = 1 2.90612e-05 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2042 | 1.2042 | 1.2042 | 0.0 | 78.62 Neigh | 0.11391 | 0.11391 | 0.11391 | 0.0 | 7.44 Comm | 0.10461 | 0.10461 | 0.10461 | 0.0 | 6.83 Output | 0.00012064 | 0.00012064 | 0.00012064 | 0.0 | 0.01 Modify | 0.00058866 | 0.00058866 | 0.00058866 | 0.0 | 0.04 Other | | 0.1083 | | | 7.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48263 ave 48263 max 48263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48263 Ave neighs/atom = 416.06 Neighbor list builds = 64 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1898292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1898292 -128.33663 -128.33663 12.599497 0.00341163 0.420211 37.374869 -128.33663 0 1898300 -128.33667 -128.33667 -1.8770087 -1.6842147 -1.6786854 -2.2681258 -128.33667 0 1898400 -128.33669 -128.33669 -0.27612619 -0.35984892 0.22043061 -0.68896027 -128.33669 0 1898500 -128.33669 -128.33669 -0.069386097 0.097764591 -0.23347571 -0.072447169 -128.33669 0 1898600 -128.33669 -128.33669 -0.146866 -0.10104355 -0.22219569 -0.11735876 -128.33669 0 1898700 -128.33669 -128.33669 0.0047521868 0.033749404 -0.014941357 -0.0045514862 -128.33669 0 1898743 -128.33669 -128.33669 -0.0043371616 -0.0078164187 -0.00097544802 -0.0042196181 -128.33669 0 Loop time of 1.22501 on 1 procs for 451 steps with 116 atoms 49.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.336634382 -128.336688657 -128.336688657 Force two-norm initial, final = 0.106889 2.69335e-05 Force max component initial, final = 0.105029 2.19663e-05 Final line search alpha, max atom move = 1 2.19663e-05 Iterations, force evaluations = 451 902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0553 | 1.0553 | 1.0553 | 0.0 | 86.15 Neigh | 0.021812 | 0.021812 | 0.021812 | 0.0 | 1.78 Comm | 0.022607 | 0.022607 | 0.022607 | 0.0 | 1.85 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.01 Modify | 0.00046635 | 0.00046635 | 0.00046635 | 0.0 | 0.04 Other | | 0.1247 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48295 ave 48295 max 48295 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48295 Ave neighs/atom = 416.336 Neighbor list builds = 24 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1898743 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1898743 -128.33988 -128.33988 -7.9183546 0.42714162 -2.0780637 -22.104142 -128.33988 0 1898800 -128.3399 -128.3399 0.071365232 0.53265197 0.72202383 -1.0405801 -128.3399 0 1898900 -128.3399 -128.3399 -0.73286712 -0.55296997 -0.8472561 -0.79837529 -128.3399 0 1899000 -128.3399 -128.3399 0.20772882 0.02690396 0.15536556 0.44091694 -128.3399 0 1899100 -128.3399 -128.3399 0.1435411 0.13165506 -0.084256617 0.38322484 -128.3399 0 1899200 -128.3399 -128.3399 -0.047173666 0.024440832 -0.063978323 -0.10198351 -128.3399 0 1899300 -128.3399 -128.3399 0.00073320304 0.00035872072 0.0012052457 0.00063564265 -128.3399 0 1899400 -128.3399 -128.3399 -9.4699222e-06 -5.3506461e-05 -6.8331972e-05 9.3428667e-05 -128.3399 0 1899500 -128.3399 -128.3399 -6.1389054e-07 -7.9583501e-07 -3.8336269e-07 -6.6247392e-07 -128.3399 0 1899582 -128.3399 -128.3399 -2.5737681e-08 -1.7387146e-08 -1.7604757e-08 -4.222114e-08 -128.3399 0 Loop time of 2.26972 on 1 procs for 839 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.339877175 -128.339896195 -128.339896195 Force two-norm initial, final = 0.0634632 1.37692e-10 Force max component initial, final = 0.062119 1.18653e-10 Final line search alpha, max atom move = 1 1.18653e-10 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9162 | 1.9162 | 1.9162 | 0.0 | 84.42 Neigh | 0.036393 | 0.036393 | 0.036393 | 0.0 | 1.60 Comm | 0.062469 | 0.062469 | 0.062469 | 0.0 | 2.75 Output | 0.00019431 | 0.00019431 | 0.00019431 | 0.0 | 0.01 Modify | 0.0009048 | 0.0009048 | 0.0009048 | 0.0 | 0.04 Other | | 0.2536 | | | 11.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48231 ave 48231 max 48231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48231 Ave neighs/atom = 415.784 Neighbor list builds = 24 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1899582 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1899582 -128.35162 -128.35162 -25.068142 6.2546124 -3.4210827 -78.037957 -128.35162 0 1899600 -128.35184 -128.35184 -1.2097134 0.34452807 -2.084984 -1.8886844 -128.35184 0 1899700 -128.35187 -128.35187 -1.9620455 -2.046038 0.43229448 -4.2723931 -128.35187 0 1899800 -128.35187 -128.35187 -0.30472578 -1.0152952 0.30800959 -0.2068917 -128.35187 0 1899900 -128.35187 -128.35187 0.0028642769 -0.51404968 0.17314451 0.349498 -128.35187 0 1900000 -128.35187 -128.35187 0.023257498 0.021987773 -0.051512476 0.099297198 -128.35187 0 1900100 -128.35187 -128.35187 -0.0098436586 -0.017338565 -0.0064898973 -0.005702514 -128.35187 0 1900200 -128.35187 -128.35187 -0.016899402 -0.018085108 -0.026592289 -0.0060208104 -128.35187 0 1900300 -128.35187 -128.35187 0.0010277602 0.0098503035 0.017617994 -0.024385017 -128.35187 0 1900339 -128.35187 -128.35187 0.0060277651 0.004265856 0.0047111942 0.009106245 -128.35187 0 Loop time of 2.16204 on 1 procs for 757 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.351624559 -128.351873447 -128.351873447 Force two-norm initial, final = 0.224153 3.14002e-05 Force max component initial, final = 0.219302 2.55902e-05 Final line search alpha, max atom move = 1 2.55902e-05 Iterations, force evaluations = 757 1514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7333 | 1.7333 | 1.7333 | 0.0 | 80.17 Neigh | 0.15926 | 0.15926 | 0.15926 | 0.0 | 7.37 Comm | 0.065674 | 0.065674 | 0.065674 | 0.0 | 3.04 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.01 Modify | 0.00081015 | 0.00081015 | 0.00081015 | 0.0 | 0.04 Other | | 0.2028 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48231 ave 48231 max 48231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48231 Ave neighs/atom = 415.784 Neighbor list builds = 60 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1900339 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1900339 -128.37217 -128.37217 -39.479488 11.209532 -0.85617952 -128.79182 -128.37217 0 1900400 -128.37285 -128.37285 -5.733135 -11.761061 -1.6664048 -3.7719395 -128.37285 0 1900500 -128.37289 -128.37289 -0.23781174 -0.022831311 1.3748582 -2.0654621 -128.37289 0 1900600 -128.37289 -128.37289 -0.061052963 0.096751522 0.024145773 -0.30405618 -128.37289 0 1900700 -128.37289 -128.37289 -0.0072593575 0.15346819 0.070230492 -0.24547676 -128.37289 0 1900800 -128.37289 -128.37289 -0.0011474062 -0.00086697695 -0.0033811719 0.00080593019 -128.37289 0 1900812 -128.37289 -128.37289 0.032844412 0.036635561 0.021160036 0.040737638 -128.37289 0 Loop time of 0.940901 on 1 procs for 473 steps with 116 atoms 80.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.37216555 -128.372887758 -128.372887758 Force two-norm initial, final = 0.370233 0.000165521 Force max component initial, final = 0.361894 0.000114469 Final line search alpha, max atom move = 1 0.000114469 Iterations, force evaluations = 473 946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65069 | 0.65069 | 0.65069 | 0.0 | 69.16 Neigh | 0.18659 | 0.18659 | 0.18659 | 0.0 | 19.83 Comm | 0.029859 | 0.029859 | 0.029859 | 0.0 | 3.17 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.01 Modify | 0.00053978 | 0.00053978 | 0.00053978 | 0.0 | 0.06 Other | | 0.07309 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48215 ave 48215 max 48215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48215 Ave neighs/atom = 415.647 Neighbor list builds = 84 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1900812 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1900812 -128.40174 -128.40174 -57.486476 14.517918 -1.0387819 -185.93856 -128.40174 0 1900900 -128.40317 -128.40317 7.4434917 11.391429 -10.429308 21.368354 -128.40317 0 1901000 -128.40322 -128.40322 -0.30564011 -2.7603296 0.71108934 1.1323199 -128.40322 0 1901100 -128.40323 -128.40323 -0.22984542 -0.044999861 -0.33570649 -0.3088299 -128.40323 0 1901200 -128.40323 -128.40323 -0.03801668 0.091415908 -0.054130695 -0.15133525 -128.40323 0 1901300 -128.40323 -128.40323 -0.0001027967 -0.00045919262 -0.00031695425 0.00046775679 -128.40323 0 1901400 -128.40323 -128.40323 -1.3162907e-07 1.011844e-06 6.982996e-07 -2.1050308e-06 -128.40323 0 1901500 -128.40323 -128.40323 2.4376973e-07 1.7502367e-07 9.2466756e-08 4.6381876e-07 -128.40323 0 1901559 -128.40323 -128.40323 -8.9466582e-08 -7.6094155e-10 -3.1479766e-08 -2.3615904e-07 -128.40323 0 Loop time of 1.69679 on 1 procs for 747 steps with 116 atoms 69.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.401740379 -128.403228343 -128.403228343 Force two-norm initial, final = 0.533678 6.71864e-10 Force max component initial, final = 0.522386 6.63474e-10 Final line search alpha, max atom move = 1 6.63474e-10 Iterations, force evaluations = 747 1494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2968 | 1.2968 | 1.2968 | 0.0 | 76.42 Neigh | 0.15841 | 0.15841 | 0.15841 | 0.0 | 9.34 Comm | 0.08443 | 0.08443 | 0.08443 | 0.0 | 4.98 Output | 0.0001924 | 0.0001924 | 0.0001924 | 0.0 | 0.01 Modify | 0.00081539 | 0.00081539 | 0.00081539 | 0.0 | 0.05 Other | | 0.1562 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48167 ave 48167 max 48167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48167 Ave neighs/atom = 415.233 Neighbor list builds = 168 Dangerous builds = 118 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1901559 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1901559 -128.44079 -128.44079 -73.776843 17.648694 0.29362419 -239.27285 -128.44079 0 1901600 -128.44314 -128.44314 4.6918837 7.7012978 -1.1834684 7.5578216 -128.44314 0 1901700 -128.4433 -128.4433 0.32209188 0.24004138 -0.40322773 1.129462 -128.4433 0 1901800 -128.44331 -128.44331 -0.020959024 -0.15649211 -0.047083559 0.1406986 -128.44331 0 1901900 -128.44331 -128.44331 0.000147779 0.0002373915 -6.7602523e-05 0.00027354802 -128.44331 0 1901952 -128.44331 -128.44331 -7.1595316e-06 1.8579552e-05 -2.2919511e-05 -1.7138636e-05 -128.44331 0 Loop time of 1.30689 on 1 procs for 393 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.440791443 -128.443307057 -128.443307057 Force two-norm initial, final = 0.686509 5.08936e-07 Force max component initial, final = 0.672066 9.63993e-08 Final line search alpha, max atom move = 1 9.63993e-08 Iterations, force evaluations = 393 786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84499 | 0.84499 | 0.84499 | 0.0 | 64.66 Neigh | 0.24554 | 0.24554 | 0.24554 | 0.0 | 18.79 Comm | 0.074394 | 0.074394 | 0.074394 | 0.0 | 5.69 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.01 Modify | 0.00045586 | 0.00045586 | 0.00045586 | 0.0 | 0.03 Other | | 0.1414 | | | 10.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48167 ave 48167 max 48167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48167 Ave neighs/atom = 415.233 Neighbor list builds = 126 Dangerous builds = 90 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1901952 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1901952 -128.48986 -128.48986 -90.209843 20.346678 0.21310457 -291.18931 -128.48986 0 1902000 -128.49344 -128.49344 0.64157539 3.3500207 -3.5095219 2.0842274 -128.49344 0 1902100 -128.49368 -128.49368 1.0014977 1.161815 -0.85046676 2.6931448 -128.49368 0 1902200 -128.49368 -128.49368 -0.38151642 -0.39314653 -0.45076004 -0.30064268 -128.49368 0 1902300 -128.49369 -128.49369 -0.17751993 -0.1022399 -0.25516707 -0.17515281 -128.49369 0 1902400 -128.49369 -128.49369 0.056197961 0.083819076 0.093775238 -0.0090004314 -128.49369 0 1902500 -128.49369 -128.49369 0.057223562 0.080594143 0.069089366 0.021987176 -128.49369 0 1902600 -128.49369 -128.49369 -0.010361796 -0.0066746283 -0.010086741 -0.01432402 -128.49369 0 1902700 -128.49369 -128.49369 0.0014065515 -0.0015852446 0.0039609316 0.0018439674 -128.49369 0 1902800 -128.49369 -128.49369 -0.00041196761 -0.0001796634 -0.00069272371 -0.00036351573 -128.49369 0 1902900 -128.49369 -128.49369 -2.5944221e-05 -0.00020270739 -8.7555919e-05 0.00021243065 -128.49369 0 1903000 -128.49369 -128.49369 1.0071172e-05 2.530701e-06 1.5911133e-05 1.1771682e-05 -128.49369 0 1903100 -128.49369 -128.49369 4.7647035e-09 7.8771684e-09 4.8386156e-09 1.5783266e-09 -128.49369 0 1903103 -128.49369 -128.49369 -4.0864324e-08 -6.392692e-08 -3.5688935e-08 -2.2977119e-08 -128.49369 0 Loop time of 2.68474 on 1 procs for 1151 steps with 116 atoms 61.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.489863665 -128.493685799 -128.493685799 Force two-norm initial, final = 0.835295 2.18515e-10 Force max component initial, final = 0.817638 1.79428e-10 Final line search alpha, max atom move = 1 1.79428e-10 Iterations, force evaluations = 1151 2302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0746 | 2.0746 | 2.0746 | 0.0 | 77.27 Neigh | 0.24185 | 0.24185 | 0.24185 | 0.0 | 9.01 Comm | 0.11745 | 0.11745 | 0.11745 | 0.0 | 4.37 Output | 0.00034237 | 0.00034237 | 0.00034237 | 0.0 | 0.01 Modify | 0.0012002 | 0.0012002 | 0.0012002 | 0.0 | 0.04 Other | | 0.2493 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48231 ave 48231 max 48231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48231 Ave neighs/atom = 415.784 Neighbor list builds = 128 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1903103 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1903103 -128.54961 -128.54961 -107.58788 19.693683 0.61551651 -343.07285 -128.54961 0 1903200 -128.55495 -128.55495 -8.2073089 -23.255529 4.1155639 -5.4819613 -128.55495 0 1903300 -128.55503 -128.55503 0.39230468 0.73219804 0.26219536 0.18252064 -128.55503 0 1903400 -128.55504 -128.55504 0.046504066 0.065076783 0.055413215 0.0190222 -128.55504 0 1903500 -128.55504 -128.55504 0.0047856301 0.0089069522 0.002059696 0.003390242 -128.55504 0 1903600 -128.55504 -128.55504 -0.00023017942 -0.00015652723 -8.1766332e-05 -0.0004522447 -128.55504 0 1903684 -128.55504 -128.55504 -0.00015288686 -0.00045827951 0.00018850602 -0.00018888708 -128.55504 0 Loop time of 1.05718 on 1 procs for 581 steps with 116 atoms 87.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.54961257 -128.55503626 -128.55503626 Force two-norm initial, final = 0.98333 1.4932e-06 Force max component initial, final = 0.962958 1.28569e-06 Final line search alpha, max atom move = 1 1.28569e-06 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70159 | 0.70159 | 0.70159 | 0.0 | 66.36 Neigh | 0.21152 | 0.21152 | 0.21152 | 0.0 | 20.01 Comm | 0.038086 | 0.038086 | 0.038086 | 0.0 | 3.60 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.01 Modify | 0.00057817 | 0.00057817 | 0.00057817 | 0.0 | 0.05 Other | | 0.1053 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48279 ave 48279 max 48279 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48279 Ave neighs/atom = 416.198 Neighbor list builds = 172 Dangerous builds = 121 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1903684 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1903684 -128.62051 -128.62051 -126.34297 14.591683 0.32646826 -393.94705 -128.62051 0 1903700 -128.6267 -128.6267 -31.273087 -33.352802 27.972354 -88.438814 -128.6267 0 1903800 -128.62774 -128.62774 -0.4229158 8.2300818 0.042992304 -9.5418215 -128.62774 0 1903900 -128.62781 -128.62781 0.58670088 1.3871683 -3.9471709 4.3201053 -128.62781 0 1904000 -128.62782 -128.62782 -1.6618704 -0.60069931 -1.1925109 -3.1924011 -128.62782 0 1904100 -128.62782 -128.62782 -0.01402357 0.12932534 0.0058556999 -0.17725175 -128.62782 0 1904200 -128.62782 -128.62782 -0.042805919 0.020559768 -0.072947221 -0.076030303 -128.62782 0 1904231 -128.62782 -128.62782 0.01803342 0.0013063448 0.035893436 0.01690048 -128.62782 0 Loop time of 1.5855 on 1 procs for 547 steps with 116 atoms 61.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.620513412 -128.627818184 -128.627818184 Force two-norm initial, final = 1.12799 0.000120111 Force max component initial, final = 1.10527 0.000100658 Final line search alpha, max atom move = 1 0.000100658 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0216 | 1.0216 | 1.0216 | 0.0 | 64.43 Neigh | 0.31992 | 0.31992 | 0.31992 | 0.0 | 20.18 Comm | 0.10569 | 0.10569 | 0.10569 | 0.0 | 6.67 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.01 Modify | 0.00057769 | 0.00057769 | 0.00057769 | 0.0 | 0.04 Other | | 0.1376 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48375 ave 48375 max 48375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48375 Ave neighs/atom = 417.026 Neighbor list builds = 222 Dangerous builds = 162 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1904231 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1904231 -128.70293 -128.70293 -144.97888 7.8564199 1.3161578 -444.10922 -128.70293 0 1904300 -128.71199 -128.71199 11.032568 -18.951287 27.859839 24.189151 -128.71199 0 1904400 -128.71231 -128.71231 0.1108262 0.057806122 0.76954604 -0.49487356 -128.71231 0 1904500 -128.71232 -128.71232 -0.73494736 -2.0364554 0.53217332 -0.70056002 -128.71232 0 1904600 -128.71232 -128.71232 -0.015111333 -0.50425612 -0.54044035 0.99936247 -128.71232 0 1904700 -128.71232 -128.71232 -0.012009133 -0.01033086 -0.0094732563 -0.016223282 -128.71232 0 1904768 -128.71232 -128.71232 0.0052179149 0.013049837 -0.0043337502 0.0069376579 -128.71232 0 Loop time of 1.15336 on 1 procs for 537 steps with 116 atoms 76.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.702929274 -128.712323624 -128.712323624 Force two-norm initial, final = 1.27057 4.39214e-05 Force max component initial, final = 1.24536 3.65702e-05 Final line search alpha, max atom move = 1 3.65702e-05 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7958 | 0.7958 | 0.7958 | 0.0 | 69.00 Neigh | 0.20781 | 0.20781 | 0.20781 | 0.0 | 18.02 Comm | 0.053532 | 0.053532 | 0.053532 | 0.0 | 4.64 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.01 Modify | 0.00056624 | 0.00056624 | 0.00056624 | 0.0 | 0.05 Other | | 0.09553 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48295 ave 48295 max 48295 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48295 Ave neighs/atom = 416.336 Neighbor list builds = 168 Dangerous builds = 108 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1904768 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1904768 -128.79662 -128.79662 -159.95861 -3.4618996 4.5036113 -480.91754 -128.79662 0 1904800 -128.80689 -128.80689 -12.027947 -28.773383 6.128711 -13.439168 -128.80689 0 1904900 -128.808 -128.808 -14.011642 -5.3536262 -32.080439 -4.60086 -128.808 0 1905000 -128.80803 -128.80803 -0.028380746 -0.13037075 -0.13655222 0.18178074 -128.80803 0 1905100 -128.80803 -128.80803 -0.070707628 0.086733729 0.0013550463 -0.30021166 -128.80803 0 1905200 -128.80803 -128.80803 -0.010874117 -0.020961117 -0.0071682194 -0.0044930137 -128.80803 0 1905300 -128.80803 -128.80803 -0.00022275313 0.00012062213 -0.00021117092 -0.00057771058 -128.80803 0 1905400 -128.80803 -128.80803 -1.544408e-05 -4.2531165e-05 -2.759319e-05 2.3792115e-05 -128.80803 0 1905500 -128.80803 -128.80803 -9.5639455e-06 -7.2354652e-06 -3.9119268e-06 -1.7544445e-05 -128.80803 0 1905600 -128.80803 -128.80803 -1.7574323e-08 -6.6094399e-09 -1.9471532e-08 -2.6641996e-08 -128.80803 0 1905629 -128.80803 -128.80803 -3.032893e-10 -1.5532111e-09 -6.4160952e-11 7.0750414e-10 -128.80803 0 Loop time of 1.64029 on 1 procs for 861 steps with 116 atoms 81.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.796622813 -128.808031756 -128.808031756 Force two-norm initial, final = 1.37612 9.87837e-12 Force max component initial, final = 1.34781 4.34988e-12 Final line search alpha, max atom move = 1 4.34988e-12 Iterations, force evaluations = 861 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1938 | 1.1938 | 1.1938 | 0.0 | 72.78 Neigh | 0.20893 | 0.20893 | 0.20893 | 0.0 | 12.74 Comm | 0.064553 | 0.064553 | 0.064553 | 0.0 | 3.94 Output | 0.00022316 | 0.00022316 | 0.00022316 | 0.0 | 0.01 Modify | 0.0009141 | 0.0009141 | 0.0009141 | 0.0 | 0.06 Other | | 0.1718 | | | 10.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48323 ave 48323 max 48323 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48323 Ave neighs/atom = 416.578 Neighbor list builds = 140 Dangerous builds = 92 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1905629 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1905629 -128.90003 -128.90003 -170.47755 -15.949638 11.761495 -507.24451 -128.90003 0 1905700 -128.91271 -128.91271 -3.7923227 -14.676663 11.782517 -8.4828217 -128.91271 0 1905800 -128.91305 -128.91305 0.51828142 0.53235413 -0.013044594 1.0355347 -128.91305 0 1905900 -128.91306 -128.91306 0.028555611 0.067186901 0.0035082362 0.014971697 -128.91306 0 1906000 -128.91306 -128.91306 -0.44349443 -0.66293669 -0.2093655 -0.45818109 -128.91306 0 1906100 -128.91306 -128.91306 -0.028742976 -0.049050494 -0.010908927 -0.026269509 -128.91306 0 1906200 -128.91306 -128.91306 -0.0028622091 -0.0038591813 -0.0032431616 -0.0014842843 -128.91306 0 1906300 -128.91306 -128.91306 -9.4394348e-05 -0.00038864426 5.0230602e-05 5.5230618e-05 -128.91306 0 1906340 -128.91306 -128.91306 -1.443261e-07 -4.4794719e-06 1.203237e-05 -7.9858765e-06 -128.91306 0 Loop time of 1.79919 on 1 procs for 711 steps with 116 atoms 64.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -128.900028976 -128.913063523 -128.913063523 Force two-norm initial, final = 1.4526 4.03065e-07 Force max component initial, final = 1.42072 8.91667e-08 Final line search alpha, max atom move = 0.5 4.45834e-08 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4347 | 1.4347 | 1.4347 | 0.0 | 79.74 Neigh | 0.1353 | 0.1353 | 0.1353 | 0.0 | 7.52 Comm | 0.075532 | 0.075532 | 0.075532 | 0.0 | 4.20 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.01 Modify | 0.00082397 | 0.00082397 | 0.00082397 | 0.0 | 0.05 Other | | 0.1526 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48387 ave 48387 max 48387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48387 Ave neighs/atom = 417.129 Neighbor list builds = 150 Dangerous builds = 98 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1906340 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1906340 -129.0094 -129.0094 -176.08363 -35.742238 21.434953 -513.9436 -129.0094 0 1906400 -129.02227 -129.02227 -16.970618 -37.368551 9.482847 -23.026149 -129.02227 0 1906500 -129.02305 -129.02305 2.4412513 20.34036 -5.4644387 -7.5521679 -129.02305 0 1906600 -129.0231 -129.0231 0.27451838 1.4203357 -1.2032749 0.60649435 -129.0231 0 1906700 -129.02311 -129.02311 -0.050547411 -0.12679745 0.067851587 -0.092696365 -129.02311 0 1906800 -129.02311 -129.02311 0.04889757 0.0071678307 0.047597659 0.091927219 -129.02311 0 1906891 -129.02311 -129.02311 -0.0060086129 -0.0090999122 0.0045978926 -0.013523819 -129.02311 0 Loop time of 2.35756 on 1 procs for 551 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.009399954 -129.023110844 -129.023110844 Force two-norm initial, final = 1.47551 7.07339e-05 Force max component initial, final = 1.43856 3.78576e-05 Final line search alpha, max atom move = 1 3.78576e-05 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.498 | 1.498 | 1.498 | 0.0 | 63.54 Neigh | 0.54082 | 0.54082 | 0.54082 | 0.0 | 22.94 Comm | 0.090286 | 0.090286 | 0.090286 | 0.0 | 3.83 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.01 Modify | 0.00073361 | 0.00073361 | 0.00073361 | 0.0 | 0.03 Other | | 0.2275 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48399 ave 48399 max 48399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48399 Ave neighs/atom = 417.233 Neighbor list builds = 215 Dangerous builds = 136 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1906891 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1906891 -129.118 -129.118 -171.19499 -60.394156 36.314452 -489.50527 -129.118 0 1906900 -129.12645 -129.12645 -32.049692 -9.4194316 -6.7435906 -79.986053 -129.12645 0 1907000 -129.13054 -129.13054 -1.1052883 -1.5831946 1.9120029 -3.6446733 -129.13054 0 1907100 -129.13066 -129.13066 -4.6398148 -0.76183841 -3.5360344 -9.6215716 -129.13066 0 1907200 -129.13067 -129.13067 -0.024051246 0.31506922 -0.11720886 -0.2700141 -129.13067 0 1907300 -129.13068 -129.13068 0.032167019 0.19683367 0.0955895 -0.19592211 -129.13068 0 1907400 -129.13068 -129.13068 -0.067638517 -0.12323206 -0.10033946 0.020655974 -129.13068 0 1907500 -129.13068 -129.13068 -0.0021947331 -0.0031041488 -0.0033451215 -0.00013492908 -129.13068 0 1907600 -129.13068 -129.13068 2.0344148e-06 -0.0016015676 0.0017308713 -0.00012320047 -129.13068 0 1907700 -129.13068 -129.13068 7.047143e-07 5.5466185e-07 6.9365517e-07 8.6582587e-07 -129.13068 0 1907718 -129.13068 -129.13068 1.0372701e-07 1.0341778e-07 1.0857159e-07 9.9191649e-08 -129.13068 0 Loop time of 3.1405 on 1 procs for 827 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.11800195 -129.130677094 -129.130677094 Force two-norm initial, final = 1.415 6.28083e-10 Force max component initial, final = 1.36929 3.0352e-10 Final line search alpha, max atom move = 1 3.0352e-10 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3845 | 2.3845 | 2.3845 | 0.0 | 75.93 Neigh | 0.46276 | 0.46276 | 0.46276 | 0.0 | 14.74 Comm | 0.079652 | 0.079652 | 0.079652 | 0.0 | 2.54 Output | 0.00028038 | 0.00028038 | 0.00028038 | 0.0 | 0.01 Modify | 0.0010729 | 0.0010729 | 0.0010729 | 0.0 | 0.03 Other | | 0.2122 | | | 6.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48465 ave 48465 max 48465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48465 Ave neighs/atom = 417.802 Neighbor list builds = 190 Dangerous builds = 133 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1907718 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1907718 -129.21507 -129.21507 -153.51413 -88.555454 56.725137 -428.71207 -129.21507 0 1907800 -129.22449 -129.22449 1.6422623 -22.345635 -12.39803 39.670452 -129.22449 0 1907900 -129.2246 -129.2246 -2.5973166 -5.717024 2.1688521 -4.2437777 -129.2246 0 1908000 -129.22461 -129.22461 -1.0963506 -2.1775998 0.66763862 -1.7790906 -129.22461 0 1908100 -129.22461 -129.22461 -0.0071448795 -0.029754356 0.003969607 0.004350111 -129.22461 0 1908200 -129.22461 -129.22461 -0.0039713233 -0.0086863266 -0.0057484484 0.0025208049 -129.22461 0 1908300 -129.22461 -129.22461 -0.00073846286 -0.00085070266 -0.0013558537 -8.8321945e-06 -129.22461 0 1908400 -129.22461 -129.22461 -0.00077992083 -0.00054397381 -0.0010106499 -0.00078513881 -129.22461 0 1908500 -129.22461 -129.22461 7.3039007e-07 -6.0123648e-06 -8.0245479e-06 1.6228083e-05 -129.22461 0 1908600 -129.22461 -129.22461 -5.0124226e-09 5.9475424e-09 4.2249894e-08 -6.3234705e-08 -129.22461 0 1908700 -129.22461 -129.22461 -1.9484194e-08 -9.3757962e-09 -4.2042354e-08 -7.0344326e-09 -129.22461 0 1908747 -129.22461 -129.22461 1.1859359e-09 -1.1026924e-10 1.12769e-09 2.5403871e-09 -129.22461 0 Loop time of 1.91199 on 1 procs for 1029 steps with 116 atoms 80.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.215068268 -129.224611942 -129.224611942 Force two-norm initial, final = 1.26131 1.08791e-11 Force max component initial, final = 1.19853 7.10292e-12 Final line search alpha, max atom move = 1 7.10292e-12 Iterations, force evaluations = 1029 2058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4319 | 1.4319 | 1.4319 | 0.0 | 74.89 Neigh | 0.19667 | 0.19667 | 0.19667 | 0.0 | 10.29 Comm | 0.06606 | 0.06606 | 0.06606 | 0.0 | 3.46 Output | 0.00023913 | 0.00023913 | 0.00023913 | 0.0 | 0.01 Modify | 0.0010545 | 0.0010545 | 0.0010545 | 0.0 | 0.06 Other | | 0.216 | | | 11.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48561 ave 48561 max 48561 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48561 Ave neighs/atom = 418.629 Neighbor list builds = 164 Dangerous builds = 115 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1908747 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1908747 -129.28758 -129.28758 -115.71533 -120.88364 83.029749 -309.29211 -129.28758 0 1908800 -129.29234 -129.29234 22.922305 77.727832 -24.601104 15.640186 -129.29234 0 1908900 -129.29255 -129.29255 0.58114874 2.5503463 -4.2888642 3.4819642 -129.29255 0 1909000 -129.29256 -129.29256 1.2862154 -0.25775448 1.8167839 2.2996167 -129.29256 0 1909100 -129.29256 -129.29256 -0.011351597 -0.095498363 -0.04380311 0.10524668 -129.29256 0 1909200 -129.29256 -129.29256 -0.0058884637 -0.0084857594 -0.0015138581 -0.0076657735 -129.29256 0 1909300 -129.29256 -129.29256 -3.0397963e-05 -3.3344544e-05 -0.00013380066 7.5951312e-05 -129.29256 0 1909400 -129.29256 -129.29256 -2.2954982e-08 -2.2044444e-07 -4.1317149e-07 5.6475099e-07 -129.29256 0 1909500 -129.29256 -129.29256 -6.9668954e-08 4.9396365e-07 4.4613077e-07 -1.1491013e-06 -129.29256 0 1909529 -129.29256 -129.29256 -2.137465e-10 -2.6276663e-10 2.0796957e-10 -5.8644243e-10 -129.29256 0 Loop time of 1.51557 on 1 procs for 782 steps with 116 atoms 78.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.287584155 -129.292559493 -129.292559493 Force two-norm initial, final = 0.975531 5.8072e-12 Force max component initial, final = 0.864247 1.63884e-12 Final line search alpha, max atom move = 1 1.63884e-12 Iterations, force evaluations = 782 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1759 | 1.1759 | 1.1759 | 0.0 | 77.59 Neigh | 0.13414 | 0.13414 | 0.13414 | 0.0 | 8.85 Comm | 0.047948 | 0.047948 | 0.047948 | 0.0 | 3.16 Output | 0.00019932 | 0.00019932 | 0.00019932 | 0.0 | 0.01 Modify | 0.00086761 | 0.00086761 | 0.00086761 | 0.0 | 0.06 Other | | 0.1565 | | | 10.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48537 ave 48537 max 48537 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48537 Ave neighs/atom = 418.422 Neighbor list builds = 152 Dangerous builds = 108 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1909529 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1909529 -129.32475 -129.32475 -56.478042 -128.36662 111.25635 -152.32386 -129.32475 0 1909600 -129.32598 -129.32598 0.21298702 -0.8771851 2.7388327 -1.2226865 -129.32598 0 1909700 -129.32602 -129.32602 0.19288301 0.35042444 -0.33621341 0.56443799 -129.32602 0 1909800 -129.32602 -129.32602 -0.049372326 4.8163167e-05 -0.11506699 -0.033098146 -129.32602 0 1909900 -129.32602 -129.32602 -0.0032370526 0.0031248311 -0.0089836607 -0.0038523283 -129.32602 0 1910000 -129.32602 -129.32602 -0.0018695314 -0.00081932007 -0.0021018167 -0.0026874576 -129.32602 0 1910100 -129.32602 -129.32602 -0.0016148859 -0.00048194235 -0.002277703 -0.0020850123 -129.32602 0 1910200 -129.32602 -129.32602 -0.00014041357 -0.00013887055 -5.7449765e-05 -0.00022492039 -129.32602 0 1910242 -129.32602 -129.32602 -3.6255226e-05 -3.4589969e-05 -3.7689528e-05 -3.6486181e-05 -129.32602 0 Loop time of 1.47257 on 1 procs for 713 steps with 116 atoms 72.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.324753634 -129.326017248 -129.326017248 Force two-norm initial, final = 0.644607 2.66596e-07 Force max component initial, final = 0.42549 1.05234e-07 Final line search alpha, max atom move = 1 1.05234e-07 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1677 | 1.1677 | 1.1677 | 0.0 | 79.30 Neigh | 0.10367 | 0.10367 | 0.10367 | 0.0 | 7.04 Comm | 0.067307 | 0.067307 | 0.067307 | 0.0 | 4.57 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.01 Modify | 0.00079441 | 0.00079441 | 0.00079441 | 0.0 | 0.05 Other | | 0.1329 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48537 ave 48537 max 48537 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48537 Ave neighs/atom = 418.422 Neighbor list builds = 80 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1910242 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1910242 -129.32514 -129.32514 1.5671499 -130.96252 131.64325 4.020718 -129.32514 0 1910300 -129.32525 -129.32525 0.00021321827 0.00072194355 0.00074611956 -0.00082840829 -129.32525 0 1910400 -129.32525 -129.32525 -0.0021393991 -0.0017056781 -0.0013624185 -0.0033501007 -129.32525 0 1910500 -129.32525 -129.32525 -9.7538628e-07 -4.6622138e-07 3.0480978e-06 -5.5080353e-06 -129.32525 0 1910600 -129.32525 -129.32525 -7.9015866e-08 3.2859704e-07 -5.1693226e-07 -4.8712378e-08 -129.32525 0 1910700 -129.32525 -129.32525 -1.1438134e-09 -2.4194071e-09 -1.7961597e-09 7.8412676e-10 -129.32525 0 1910800 -129.32525 -129.32525 -2.1369682e-09 -2.5486332e-09 -2.207501e-09 -1.6547703e-09 -129.32525 0 1910823 -129.32525 -129.32525 1.5990059e-09 -1.4127979e-09 3.7426715e-09 2.4671441e-09 -129.32525 0 Loop time of 0.811232 on 1 procs for 581 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.325144474 -129.325245776 -129.325245776 Force two-norm initial, final = 0.518741 1.77543e-11 Force max component initial, final = 0.367665 1.045e-11 Final line search alpha, max atom move = 1 1.045e-11 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6916 | 0.6916 | 0.6916 | 0.0 | 85.25 Neigh | 0.001662 | 0.001662 | 0.001662 | 0.0 | 0.20 Comm | 0.029678 | 0.029678 | 0.029678 | 0.0 | 3.66 Output | 0.00013137 | 0.00013137 | 0.00013137 | 0.0 | 0.02 Modify | 0.00063205 | 0.00063205 | 0.00063205 | 0.0 | 0.08 Other | | 0.08753 | | | 10.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48537 ave 48537 max 48537 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48537 Ave neighs/atom = 418.422 Neighbor list builds = 2 Dangerous builds = 1 All done Total wall time: 1:09:12 LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 5.36353 5.36353 5.36353 Created orthogonal box = (0 0 0) to (6.56895 3.79259 179.605) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 8.75861 7.58517 9.2899 Created 116 atoms 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 (../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 = 15.898 ghost atom cutoff = 15.898 binsize = 7.949, bins = 1 1 23 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff 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) = 4.443 | 4.443 | 4.443 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -126.85868 -126.85868 4086.4602 -322.53459 -322.53459 12904.45 -126.85868 0 100 -128.81627 -128.81627 -38.523412 29.829125 -41.656582 -103.74278 -128.81627 0 200 -128.82968 -128.82968 12.359415 -25.898461 -51.618315 114.59502 -128.82968 0 300 -128.83126 -128.83126 3.1594152 1.7688953 -5.5814425 13.290793 -128.83126 0 400 -128.83143 -128.83143 -1.9807649 -0.028564002 -1.6187449 -4.2949858 -128.83143 0 500 -128.83145 -128.83145 2.6932786 0.66713305 3.4947199 3.9179828 -128.83145 0 600 -128.83146 -128.83146 -0.7439246 1.0636601 -0.58782134 -2.7076126 -128.83146 0 700 -128.83146 -128.83146 0.53044595 0.15829293 0.97741631 0.45562862 -128.83146 0 800 -128.85281 -128.85281 -17.068987 42.313464 -10.003548 -83.516877 -128.85281 0 900 -129.18373 -129.18373 -13.732691 12.408445 -52.270027 -1.3364913 -129.18373 0 1000 -129.2235 -129.2235 -8.346118 24.82001 -20.929334 -28.929031 -129.2235 0 1100 -129.26054 -129.26054 -47.91989 -82.373416 39.063768 -100.45002 -129.26054 0 1200 -129.27788 -129.27788 -42.769546 79.364486 1.0586399 -208.73176 -129.27788 0 1300 -129.29444 -129.29444 45.307193 99.615336 -37.841438 74.147683 -129.29444 0 1400 -129.2984 -129.2984 -19.148063 -13.421102 -31.609288 -12.413798 -129.2984 0 1500 -129.2989 -129.2989 0.81950116 13.406786 5.4235527 -16.371836 -129.2989 0 1600 -129.29987 -129.29987 9.3869466 6.2617195 13.919647 7.9794733 -129.29987 0 1700 -129.30007 -129.30007 5.3324043 9.4762691 0.787122 5.7338217 -129.30007 0 1800 -129.30025 -129.30025 -0.85357082 0.27619038 -0.8739145 -1.9629883 -129.30025 0 1900 -129.30027 -129.30027 -0.12214201 0.8758931 0.20528315 -1.4476023 -129.30027 0 2000 -129.30029 -129.30029 -2.2476861 -1.2155508 -3.1781673 -2.3493402 -129.30029 0 2100 -129.3003 -129.3003 -8.7263932 -2.8718515 -6.6860289 -16.621299 -129.3003 0 2200 -129.30033 -129.30033 0.24906844 1.1418249 -0.12194093 -0.2726787 -129.30033 0 2300 -129.30033 -129.30033 -0.20349773 -0.23108234 -0.0086483945 -0.37076244 -129.30033 0 2400 -129.30033 -129.30033 0.13165064 0.2155783 -0.040084546 0.21945818 -129.30033 0 2500 -129.30033 -129.30033 0.2936426 0.13674629 0.52772695 0.21645457 -129.30033 0 2600 -129.30033 -129.30033 0.036118964 0.11399491 0.011205608 -0.016843631 -129.30033 0 2700 -129.30033 -129.30033 -0.00068081763 0.031767221 -0.013328068 -0.020481606 -129.30033 0 2800 -129.30033 -129.30033 0.0039766391 0.0064670851 -0.018274466 0.023737298 -129.30033 0 2900 -129.30033 -129.30033 0.015701492 0.013621155 0.016004652 0.01747867 -129.30033 0 3000 -129.30033 -129.30033 -0.010150125 -0.015451037 -0.002348027 -0.01265131 -129.30033 0 3100 -129.30033 -129.30033 -5.7139741e-05 -0.00010242242 -0.00017675346 0.00010775666 -129.30033 0 3173 -129.30033 -129.30033 1.0160931e-05 -1.3227775e-05 2.7238634e-05 1.6471935e-05 -129.30033 0 Loop time of 11.2568 on 1 procs for 3173 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -126.858684657 -129.300328143 -129.300328143 Force two-norm initial, final = 37.8906 1.44606e-06 Force max component initial, final = 36.0395 2.37426e-07 Final line search alpha, max atom move = 1 2.37426e-07 Iterations, force evaluations = 3173 6339 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7382 | 7.7382 | 7.7382 | 0.0 | 68.74 Neigh | 2.2984 | 2.2984 | 2.2984 | 0.0 | 20.42 Comm | 0.3894 | 0.3894 | 0.3894 | 0.0 | 3.46 Output | 0.00074172 | 0.00074172 | 0.00074172 | 0.0 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.8301 | | | 7.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7568 ave 7568 max 7568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48586 ave 48586 max 48586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48586 Ave neighs/atom = 418.845 Neighbor list builds = 1304 Dangerous builds = 846 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 (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3173 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3173 -126.84429 -126.84429 4065.647 847.99891 -1458.9569 12807.899 -126.84429 0 3200 -128.70652 -128.70652 -35.29065 -205.28242 -64.556393 163.96687 -128.70652 0 3300 -128.77935 -128.77935 -0.11094656 -2.6012555 10.517719 -8.2493036 -128.77935 0 3400 -128.79112 -128.79112 -77.845668 -117.7783 -91.893933 -23.864775 -128.79112 0 3500 -128.81105 -128.81105 -346.87994 -389.62677 -431.57614 -219.43692 -128.81105 0 3600 -129.14217 -129.14217 -34.395481 -40.859282 -60.769865 -1.5572962 -129.14217 0 3700 -129.22884 -129.22884 -99.01263 -50.481836 -208.47439 -38.081663 -129.22884 0 3800 -129.27046 -129.27046 -66.888474 -154.61434 -41.541897 -4.5091887 -129.27046 0 3900 -129.2981 -129.2981 -1.9812087 34.115323 55.188793 -95.247742 -129.2981 0 4000 -129.30934 -129.30934 -37.903997 -62.127776 -26.865184 -24.71903 -129.30934 0 4100 -129.317 -129.317 4.335279 1.878923 10.643109 0.48380539 -129.317 0 4200 -129.32122 -129.32122 -4.0195838 -28.423398 -24.235551 40.600198 -129.32122 0 4300 -129.32264 -129.32264 -0.83793335 -8.6321701 7.9112427 -1.7928726 -129.32264 0 4400 -129.3245 -129.3245 3.2031551 0.17177131 4.5656816 4.8720125 -129.3245 0 4500 -129.32534 -129.32534 -1.2885323 -0.72286072 -0.97431235 -2.1684237 -129.32534 0 4600 -129.32677 -129.32677 -1.336653 1.142863 -2.2716712 -2.8811508 -129.32677 0 4700 -129.32848 -129.32848 2.5725283 10.486521 17.638925 -20.407861 -129.32848 0 4800 -129.32919 -129.32919 5.917024 6.1243354 5.7718146 5.8549221 -129.32919 0 4900 -129.3294 -129.3294 4.2299961 -0.97261944 7.8682712 5.7943366 -129.3294 0 5000 -129.3295 -129.3295 -3.0232251 2.5348968 -3.9136938 -7.6908782 -129.3295 0 5100 -129.32952 -129.32952 -0.72533626 0.32153979 -0.4439359 -2.0536127 -129.32952 0 5200 -129.32953 -129.32953 0.35778883 1.4036382 -1.6941919 1.3639202 -129.32953 0 5300 -129.32953 -129.32953 -0.066759742 0.0041983418 0.06223906 -0.26671663 -129.32953 0 5400 -129.32953 -129.32953 0.23482946 0.4849483 -0.037197645 0.25673772 -129.32953 0 5500 -129.32953 -129.32953 -0.00020495295 -0.092740381 -0.16315894 0.25528446 -129.32953 0 5600 -129.32953 -129.32953 0.10385888 -0.11220644 0.41896688 0.0048161994 -129.32953 0 5700 -129.32954 -129.32954 -0.48083516 -0.21349002 -0.85644174 -0.37257374 -129.32954 0 5800 -129.32954 -129.32954 -0.0085457685 -0.011642038 3.4149166e-05 -0.014029416 -129.32954 0 5900 -129.32954 -129.32954 -0.015385565 0.0050229952 -0.027755279 -0.023424411 -129.32954 0 6000 -129.32954 -129.32954 -0.011751261 -0.0041413946 -0.017976412 -0.013135977 -129.32954 0 6100 -129.32954 -129.32954 -0.00602221 0.011205621 -0.028798651 -0.00047360047 -129.32954 0 6200 -129.32954 -129.32954 -0.0021760285 -0.0024988912 -0.0010905658 -0.0029386284 -129.32954 0 6300 -129.32954 -129.32954 -8.5647788e-05 -3.3009431e-06 7.5708513e-05 -0.00032935094 -129.32954 0 6400 -129.32954 -129.32954 -1.5789722e-06 -8.4734848e-06 5.407361e-06 -1.6707928e-06 -129.32954 0 6500 -129.32954 -129.32954 -3.2298938e-05 -4.2787915e-05 -2.2974894e-05 -3.1134005e-05 -129.32954 0 6600 -129.32954 -129.32954 -4.7499158e-09 5.9493364e-08 8.5024201e-08 -1.5876731e-07 -129.32954 0 6700 -129.32954 -129.32954 1.0991554e-09 -4.2196824e-08 5.4624907e-09 4.00318e-08 -129.32954 0 6734 -129.32954 -129.32954 6.9334797e-10 -2.05394e-09 1.2591241e-08 -8.4572575e-09 -129.32954 0 Loop time of 12.7478 on 1 procs for 3561 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -126.844294373 -129.329535222 -129.329535222 Force two-norm initial, final = 37.8612 4.98189e-11 Force max component initial, final = 35.7748 3.52441e-11 Final line search alpha, max atom move = 1 3.52441e-11 Iterations, force evaluations = 3561 7116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2913 | 8.2913 | 8.2913 | 0.0 | 65.04 Neigh | 2.9925 | 2.9925 | 2.9925 | 0.0 | 23.47 Comm | 0.46351 | 0.46351 | 0.46351 | 0.0 | 3.64 Output | 0.00094318 | 0.00094318 | 0.00094318 | 0.0 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.9995 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48562 ave 48562 max 48562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48562 Ave neighs/atom = 418.638 Neighbor list builds = 1556 Dangerous builds = 1044 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6734 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6734 -129.32912 -129.32912 0.73145663 -21.511479 21.763233 1.9426154 -129.32912 0 6800 -129.32912 -129.32912 -0.13319115 -0.081567508 -0.12412825 -0.1938777 -129.32912 0 6895 -129.32912 -129.32912 -0.00071062757 0.0098394665 0.00016042087 -0.01213177 -129.32912 0 Loop time of 0.430737 on 1 procs for 161 steps with 116 atoms 49.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.329118613 -129.32912153 -129.32912153 Force two-norm initial, final = 0.0856429 4.43132e-05 Force max component initial, final = 0.0607812 3.38821e-05 Final line search alpha, max atom move = 1 3.38821e-05 Iterations, force evaluations = 161 322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36823 | 0.36823 | 0.36823 | 0.0 | 85.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0077264 | 0.0077264 | 0.0077264 | 0.0 | 1.79 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.01 Modify | 0.00017953 | 0.00017953 | 0.00017953 | 0.0 | 0.04 Other | | 0.05457 | | | 12.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48537 ave 48537 max 48537 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48537 Ave neighs/atom = 418.422 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6895 -129.3279 -129.3279 2.1359722 -21.249917 22.000178 5.6576554 -129.3279 0 6900 -129.32791 -129.32791 -0.60048847 -1.7873957 6.8303415 -6.8444112 -129.32791 0 7000 -129.32791 -129.32791 -0.17777162 0.093048646 -0.58648968 -0.039873826 -129.32791 0 7100 -129.32791 -129.32791 0.0018914389 0.00091994752 0.0022576615 0.0024967078 -129.32791 0 7142 -129.32791 -129.32791 0.0007175635 -0.0012180891 0.0003881797 0.0029825999 -129.32791 0 Loop time of 0.67273 on 1 procs for 247 steps with 116 atoms 50.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.327904789 -129.327909078 -129.327909078 Force two-norm initial, final = 0.0869491 9.70954e-06 Force max component initial, final = 0.0614431 8.32992e-06 Final line search alpha, max atom move = 1 8.32992e-06 Iterations, force evaluations = 247 494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54785 | 0.54785 | 0.54785 | 0.0 | 81.44 Neigh | 0.02107 | 0.02107 | 0.02107 | 0.0 | 3.13 Comm | 0.012381 | 0.012381 | 0.012381 | 0.0 | 1.84 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.01 Modify | 0.00025654 | 0.00025654 | 0.00025654 | 0.0 | 0.04 Other | | 0.0911 | | | 13.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48537 ave 48537 max 48537 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48537 Ave neighs/atom = 418.422 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7142 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7142 -129.32594 -129.32594 3.4667317 -20.967334 22.177819 9.1897094 -129.32594 0 7200 -129.32594 -129.32594 -0.39238893 -1.3795658 -0.1871315 0.38953053 -129.32594 0 7300 -129.32594 -129.32594 -0.2185475 -0.27186826 -0.34064062 -0.043133632 -129.32594 0 7400 -129.32594 -129.32594 0.0029540911 -0.0028558407 -0.08383988 0.095557994 -129.32594 0 7500 -129.32594 -129.32594 0.037502816 0.028466574 0.046127435 0.037914439 -129.32594 0 7600 -129.32594 -129.32594 -0.00088396522 -0.0025748994 -0.0013753786 0.0012983823 -129.32594 0 7700 -129.32594 -129.32594 8.4324207e-05 0.0004432657 2.8275774e-05 -0.00021856885 -129.32594 0 7800 -129.32594 -129.32594 7.7295293e-06 2.7805624e-05 -0.00030522246 0.00030060543 -129.32594 0 7900 -129.32594 -129.32594 2.9304785e-08 4.0589726e-08 9.3773111e-09 3.7947319e-08 -129.32594 0 7977 -129.32594 -129.32594 -1.2359556e-09 -1.2348527e-09 -6.2947403e-10 -1.8435402e-09 -129.32594 0 Loop time of 2.20725 on 1 procs for 835 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.325936667 -129.325943477 -129.325943477 Force two-norm initial, final = 0.0892113 8.48515e-12 Force max component initial, final = 0.0619396 5.14874e-12 Final line search alpha, max atom move = 1 5.14874e-12 Iterations, force evaluations = 835 1670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9584 | 1.9584 | 1.9584 | 0.0 | 88.73 Neigh | 0.0033438 | 0.0033438 | 0.0033438 | 0.0 | 0.15 Comm | 0.040165 | 0.040165 | 0.040165 | 0.0 | 1.82 Output | 0.00018573 | 0.00018573 | 0.00018573 | 0.0 | 0.01 Modify | 0.00085592 | 0.00085592 | 0.00085592 | 0.0 | 0.04 Other | | 0.2043 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48537 ave 48537 max 48537 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48537 Ave neighs/atom = 418.422 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7977 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7977 -129.32326 -129.32326 4.7139883 -20.634675 22.29561 12.48103 -129.32326 0 8000 -129.32327 -129.32327 -3.2760702 -3.1135881 -4.2762551 -2.4383673 -129.32327 0 8100 -129.32327 -129.32327 0.36211449 0.34206853 0.62499648 0.11927844 -129.32327 0 8200 -129.32327 -129.32327 0.072221777 0.13278007 0.09185369 -0.007968426 -129.32327 0 8300 -129.32327 -129.32327 -0.031871407 0.15018421 -0.065343926 -0.18045451 -129.32327 0 8400 -129.32327 -129.32327 7.3523114e-05 0.00025957826 0.00020538965 -0.00024439858 -129.32327 0 8450 -129.32327 -129.32327 -0.00024312718 -0.0002902834 -0.0001811434 -0.00025795473 -129.32327 0 Loop time of 1.2996 on 1 procs for 473 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.323263047 -129.323273279 -129.323273279 Force two-norm initial, final = 0.0920709 1.36785e-06 Force max component initial, final = 0.0622691 8.10776e-07 Final line search alpha, max atom move = 1 8.10776e-07 Iterations, force evaluations = 473 946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.107 | 1.107 | 1.107 | 0.0 | 85.18 Neigh | 0.031368 | 0.031368 | 0.031368 | 0.0 | 2.41 Comm | 0.064466 | 0.064466 | 0.064466 | 0.0 | 4.96 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.01 Modify | 0.0005343 | 0.0005343 | 0.0005343 | 0.0 | 0.04 Other | | 0.09607 | | | 7.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48537 ave 48537 max 48537 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48537 Ave neighs/atom = 418.422 Neighbor list builds = 18 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8450 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8450 -129.31993 -129.31993 5.8762064 -20.270013 22.355316 15.543316 -129.31993 0 8500 -129.31995 -129.31995 -0.62855072 -0.89993922 -0.21621823 -0.76949471 -129.31995 0 8600 -129.31995 -129.31995 0.10128451 0.038698083 -0.0090009887 0.27415643 -129.31995 0 8700 -129.31995 -129.31995 0.047459739 0.073525512 -0.039748291 0.108602 -129.31995 0 8800 -129.31995 -129.31995 0.067403422 0.017058333 0.15986388 0.025288054 -129.31995 0 8900 -129.31995 -129.31995 0.0038671233 0.015258755 -0.0090237966 0.0053664111 -129.31995 0 8977 -129.31995 -129.31995 -0.0041593115 -0.0020865937 -0.0033518326 -0.0070395081 -129.31995 0 Loop time of 1.44439 on 1 procs for 527 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.319934877 -129.319949204 -129.319949204 Force two-norm initial, final = 0.09532 2.55417e-05 Force max component initial, final = 0.0624366 1.96607e-05 Final line search alpha, max atom move = 1 1.96607e-05 Iterations, force evaluations = 527 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1368 | 1.1368 | 1.1368 | 0.0 | 78.70 Neigh | 0.02895 | 0.02895 | 0.02895 | 0.0 | 2.00 Comm | 0.08292 | 0.08292 | 0.08292 | 0.0 | 5.74 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.01 Modify | 0.0005362 | 0.0005362 | 0.0005362 | 0.0 | 0.04 Other | | 0.1951 | | | 13.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48537 ave 48537 max 48537 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48537 Ave neighs/atom = 418.422 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8977 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8977 -129.316 -129.316 6.946309 -19.877497 22.355182 18.361242 -129.316 0 9000 -129.31602 -129.31602 -0.039639933 -3.50556 -0.81626194 4.2029021 -129.31602 0 9100 -129.31602 -129.31602 -0.039934323 -0.064905226 -0.085752208 0.030854466 -129.31602 0 9200 -129.31602 -129.31602 -0.019929701 -0.0077269664 -0.016695566 -0.035366572 -129.31602 0 9300 -129.31602 -129.31602 -0.0040835775 -0.0075514029 -0.0038891586 -0.00081017107 -129.31602 0 9400 -129.31602 -129.31602 -0.0015009366 -0.0022203487 -0.00095204601 -0.0013304151 -129.31602 0 9421 -129.31602 -129.31602 -3.2667769e-06 1.8835995e-06 4.3488161e-05 -5.5172091e-05 -129.31602 0 Loop time of 1.24677 on 1 procs for 444 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.316004526 -129.3160234 -129.3160234 Force two-norm initial, final = 0.0987273 4.08908e-07 Force max component initial, final = 0.0624372 1.54093e-07 Final line search alpha, max atom move = 1 1.54093e-07 Iterations, force evaluations = 444 888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0705 | 1.0705 | 1.0705 | 0.0 | 85.86 Neigh | 0.028135 | 0.028135 | 0.028135 | 0.0 | 2.26 Comm | 0.037822 | 0.037822 | 0.037822 | 0.0 | 3.03 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.01 Modify | 0.00045013 | 0.00045013 | 0.00045013 | 0.0 | 0.04 Other | | 0.1098 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48537 ave 48537 max 48537 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48537 Ave neighs/atom = 418.422 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9421 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9421 -129.31153 -129.31153 7.9342781 -19.455735 22.306675 20.951894 -129.31153 0 9500 -129.31155 -129.31155 1.7729868 1.4654702 2.2283458 1.6251445 -129.31155 0 9600 -129.31155 -129.31155 -0.0041160101 -0.0025081443 -0.004605672 -0.0052342141 -129.31155 0 9700 -129.31155 -129.31155 0.00064004211 0.001450578 0.0017112139 -0.0012416655 -129.31155 0 9800 -129.31155 -129.31155 -5.766908e-08 -4.7117445e-06 -4.5450344e-06 9.0837716e-06 -129.31155 0 9840 -129.31155 -129.31155 3.8976176e-09 -2.5695912e-08 2.7934047e-08 9.4547184e-09 -129.31155 0 Loop time of 1.15607 on 1 procs for 419 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -129.311525091 -129.311548761 -129.311548761 Force two-norm initial, final = 0.10216 9.67731e-10 Force max component initial, final = 0.0623029 2.07106e-10 Final line search alpha, max atom move = 0.5 1.03553e-10 Iterations, force evaluations = 419 838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93234 | 0.93234 | 0.93234 | 0.0 | 80.65 Neigh | 0.028782 | 0.028782 | 0.028782 | 0.0 | 2.49 Comm | 0.065339 | 0.065339 | 0.065339 | 0.0 | 5.65 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.01 Modify | 0.00046062 | 0.00046062 | 0.00046062 | 0.0 | 0.04 Other | | 0.1291 | | | 11.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48537 ave 48537 max 48537 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48537 Ave neighs/atom = 418.422 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9840 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9840 -129.30655 -129.30655 8.8271969 -19.014498 22.202099 23.29399 -129.30655 0 9900 -129.30658 -129.30658 2.3259867 2.2975389 0.75637397 3.9240473 -129.30658 0 10000 -129.30658 -129.30658 0.032554137 0.017333599 0.035130136 0.045198675 -129.30658 0 10100 -129.30658 -129.30658 0.018138454 0.014128579 0.014256721 0.026030064 -129.30658 0 10200 -129.30658 -129.30658 3.549227e-05 0.0017539653 -0.0024054739 0.00075798533 -129.30658 0 10300 -129.30658 -129.30658 -2.9112122e-07 -4.2686599e-06 -1.4812353e-06 4.8765315e-06 -129.30658 0 10400 -129.30658 -129.30658 9.9618573e-08 6.6027922e-08 1.9491112e-07 3.7916677e-08 -129.30658 0 10420 -129.30658 -129.30658 3.0105678e-10 5.7577411e-09 2.7028287e-09 -7.5573995e-09 -129.30658 0 Loop time of 1.61012 on 1 procs for 580 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.306549766 -129.306578297 -129.306578297 Force two-norm initial, final = 0.105444 1.10518e-10 Force max component initial, final = 0.0650619 2.2741e-11 Final line search alpha, max atom move = 1 2.2741e-11 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3362 | 1.3362 | 1.3362 | 0.0 | 82.99 Neigh | 0.030518 | 0.030518 | 0.030518 | 0.0 | 1.90 Comm | 0.029633 | 0.029633 | 0.029633 | 0.0 | 1.84 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.01 Modify | 0.00063682 | 0.00063682 | 0.00063682 | 0.0 | 0.04 Other | | 0.213 | | | 13.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48537 ave 48537 max 48537 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48537 Ave neighs/atom = 418.422 Neighbor list builds = 20 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10420 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10420 -129.30113 -129.30113 9.6294912 -18.555251 22.047562 25.396163 -129.30113 0 10500 -129.30116 -129.30116 2.0344248 2.2480351 2.9637361 0.8915031 -129.30116 0 10600 -129.30116 -129.30116 -0.025479358 0.028213447 -0.010178068 -0.094473452 -129.30116 0 10700 -129.30116 -129.30116 0.0038533288 0.0070259827 0.0058044127 -0.001270409 -129.30116 0 10800 -129.30116 -129.30116 0.0018991223 0.004538847 -0.0012781591 0.0024366791 -129.30116 0 10853 -129.30116 -129.30116 -0.0011638208 -0.0012889451 -0.0010713812 -0.0011311361 -129.30116 0 Loop time of 1.24457 on 1 procs for 433 steps with 116 atoms 49.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.301131281 -129.301164581 -129.301164581 Force two-norm initial, final = 0.108492 5.65795e-06 Force max component initial, final = 0.0709351 3.60045e-06 Final line search alpha, max atom move = 1 3.60045e-06 Iterations, force evaluations = 433 866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0612 | 1.0612 | 1.0612 | 0.0 | 85.26 Neigh | 0.026172 | 0.026172 | 0.026172 | 0.0 | 2.10 Comm | 0.051227 | 0.051227 | 0.051227 | 0.0 | 4.12 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.01 Modify | 0.00047255 | 0.00047255 | 0.00047255 | 0.0 | 0.04 Other | | 0.1054 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48537 ave 48537 max 48537 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48537 Ave neighs/atom = 418.422 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10853 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10853 -129.29532 -129.29532 10.341121 -18.082564 21.844803 27.261123 -129.29532 0 10900 -129.29536 -129.29536 -1.2895836 -1.4593333 -2.6939649 0.28454723 -129.29536 0 11000 -129.29536 -129.29536 -0.0082048214 0.019606121 -0.54799077 0.50377018 -129.29536 0 11100 -129.29536 -129.29536 0.18776884 0.42632172 -0.06269065 0.19967544 -129.29536 0 11200 -129.29536 -129.29536 0.036210462 0.27776267 -0.094723136 -0.074408148 -129.29536 0 11300 -129.29536 -129.29536 -0.0060293207 -0.0070919871 -0.0061828799 -0.0048130952 -129.29536 0 11400 -129.29536 -129.29536 -2.5637833e-07 -1.7173928e-06 -1.3540412e-06 2.3022991e-06 -129.29536 0 11495 -129.29536 -129.29536 3.8401232e-10 -8.9090687e-10 1.2044033e-09 8.3854047e-10 -129.29536 0 Loop time of 1.7388 on 1 procs for 642 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.295321427 -129.29535927 -129.29535927 Force two-norm initial, final = 0.111229 1.56625e-11 Force max component initial, final = 0.0761461 3.42142e-12 Final line search alpha, max atom move = 1 3.42142e-12 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4155 | 1.4155 | 1.4155 | 0.0 | 81.41 Neigh | 0.02555 | 0.02555 | 0.02555 | 0.0 | 1.47 Comm | 0.088037 | 0.088037 | 0.088037 | 0.0 | 5.06 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.01 Modify | 0.00064206 | 0.00064206 | 0.00064206 | 0.0 | 0.04 Other | | 0.2089 | | | 12.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48537 ave 48537 max 48537 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48537 Ave neighs/atom = 418.422 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11495 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11495 -129.28917 -129.28917 10.967424 -17.595564 21.600051 28.897786 -129.28917 0 11500 -129.28919 -129.28919 -30.850335 -63.398833 -3.4132203 -25.738953 -129.28919 0 11600 -129.28921 -129.28921 0.072860365 0.32843389 0.089627856 -0.19948065 -129.28921 0 11700 -129.28921 -129.28921 0.053930488 0.045648731 -0.036257779 0.15240051 -129.28921 0 11800 -129.28921 -129.28921 0.081062303 0.13311857 0.0469956 0.063072737 -129.28921 0 11900 -129.28921 -129.28921 0.0048793094 -0.053185577 0.03453312 0.033290385 -129.28921 0 12000 -129.28921 -129.28921 -5.7116772e-05 3.9229764e-05 -7.3428945e-05 -0.00013715114 -129.28921 0 12100 -129.28921 -129.28921 7.4587201e-06 6.5140291e-06 7.6203401e-06 8.2417911e-06 -129.28921 0 12200 -129.28921 -129.28921 -4.2640661e-08 -3.9622813e-08 -4.6968656e-08 -4.1330515e-08 -129.28921 0 12281 -129.28921 -129.28921 -3.9079311e-08 -4.6486493e-08 -5.3395605e-08 -1.7355836e-08 -129.28921 0 Loop time of 2.2836 on 1 procs for 786 steps with 116 atoms 49.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.289170646 -129.2892127 -129.2892127 Force two-norm initial, final = 0.113612 2.03881e-10 Force max component initial, final = 0.0807199 1.49149e-10 Final line search alpha, max atom move = 1 1.49149e-10 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8472 | 1.8472 | 1.8472 | 0.0 | 80.89 Neigh | 0.059949 | 0.059949 | 0.059949 | 0.0 | 2.63 Comm | 0.11395 | 0.11395 | 0.11395 | 0.0 | 4.99 Output | 0.00021005 | 0.00021005 | 0.00021005 | 0.0 | 0.01 Modify | 0.00088453 | 0.00088453 | 0.00088453 | 0.0 | 0.04 Other | | 0.2614 | | | 11.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48537 ave 48537 max 48537 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48537 Ave neighs/atom = 418.422 Neighbor list builds = 28 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12281 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12281 -129.28273 -129.28273 12.253313 -15.350205 21.688008 30.422136 -129.28273 0 12300 -129.28277 -129.28277 -2.3554387 -4.4074896 -0.61394114 -2.0448854 -129.28277 0 12400 -129.28278 -129.28278 -0.018483463 -0.44814727 -0.018203905 0.41090079 -129.28278 0 12500 -129.28278 -129.28278 -0.015492878 -0.0040914197 -0.014949207 -0.027438007 -129.28278 0 12600 -129.28278 -129.28278 -0.04580495 -0.052207835 -0.057859655 -0.027347361 -129.28278 0 12700 -129.28278 -129.28278 -0.0010030903 -0.0030179428 -0.0066211552 0.006629827 -129.28278 0 12800 -129.28278 -129.28278 -3.8798016e-07 -8.1082236e-06 6.1072093e-06 8.370739e-07 -129.28278 0 12896 -129.28278 -129.28278 -7.7071017e-07 -8.8319082e-07 -7.0274071e-07 -7.2619898e-07 -129.28278 0 Loop time of 1.71726 on 1 procs for 615 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.282731627 -129.282777652 -129.282777652 Force two-norm initial, final = 0.114464 3.75453e-09 Force max component initial, final = 0.0849803 2.46725e-09 Final line search alpha, max atom move = 1 2.46725e-09 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3898 | 1.3898 | 1.3898 | 0.0 | 80.93 Neigh | 0.039635 | 0.039635 | 0.039635 | 0.0 | 2.31 Comm | 0.090681 | 0.090681 | 0.090681 | 0.0 | 5.28 Output | 0.00016832 | 0.00016832 | 0.00016832 | 0.0 | 0.01 Modify | 0.00064802 | 0.00064802 | 0.00064802 | 0.0 | 0.04 Other | | 0.1964 | | | 11.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48561 ave 48561 max 48561 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48561 Ave neighs/atom = 418.629 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12896 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12896 -129.27605 -129.27605 11.958537 -16.611634 20.983235 31.504009 -129.27605 0 12900 -129.27606 -129.27606 -14.515871 -26.205999 -16.900816 -0.44079675 -129.27606 0 13000 -129.2761 -129.2761 -0.022153182 0.060512902 -0.0037184466 -0.123254 -129.2761 0 13100 -129.2761 -129.2761 -0.088419284 -0.067452409 -0.15523297 -0.04257247 -129.2761 0 13200 -129.2761 -129.2761 -0.072185526 -0.07395503 -0.16474017 0.022138617 -129.2761 0 13300 -129.2761 -129.2761 -0.018226762 -0.030121129 -0.0020641979 -0.022494961 -129.2761 0 13400 -129.2761 -129.2761 -0.0052008727 -0.0077425773 -0.00095124001 -0.0069088007 -129.2761 0 13500 -129.2761 -129.2761 -0.002539782 -0.0018630607 -0.0029336922 -0.0028225932 -129.2761 0 13600 -129.2761 -129.2761 -0.00039021632 0.013359953 0.0001117999 -0.014642401 -129.2761 0 13700 -129.2761 -129.2761 7.0216448e-07 7.1986273e-06 -8.3361601e-06 3.2440262e-06 -129.2761 0 13800 -129.2761 -129.2761 1.1712372e-08 2.0181773e-08 3.9463455e-09 1.1008997e-08 -129.2761 0 13849 -129.2761 -129.2761 4.3572857e-10 2.3063917e-10 -1.7723608e-10 1.2537826e-09 -129.2761 0 Loop time of 2.62985 on 1 procs for 953 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.276052392 -129.276101551 -129.276101551 Force two-norm initial, final = 0.117182 1.26516e-11 Force max component initial, final = 0.0880053 3.50236e-12 Final line search alpha, max atom move = 1 3.50236e-12 Iterations, force evaluations = 953 1906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2283 | 2.2283 | 2.2283 | 0.0 | 84.73 Neigh | 0.072689 | 0.072689 | 0.072689 | 0.0 | 2.76 Comm | 0.095867 | 0.095867 | 0.095867 | 0.0 | 3.65 Output | 0.00026727 | 0.00026727 | 0.00026727 | 0.0 | 0.01 Modify | 0.0010171 | 0.0010171 | 0.0010171 | 0.0 | 0.04 Other | | 0.2317 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48521 ave 48521 max 48521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48521 Ave neighs/atom = 418.284 Neighbor list builds = 40 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13849 -129.26919 -129.26919 14.570206 -12.536767 20.748413 35.498974 -129.26919 0 13900 -129.26924 -129.26924 -0.23452117 0.47255434 -1.0813352 -0.094782674 -129.26924 0 14000 -129.26925 -129.26925 -0.056823519 -0.094964874 -0.045358136 -0.030147548 -129.26925 0 14100 -129.26925 -129.26925 0.00015413858 0.0015597245 -0.00023239684 -0.00086491194 -129.26925 0 14200 -129.26925 -129.26925 1.4946074e-05 1.2376552e-05 -1.4383226e-05 4.6844896e-05 -129.26925 0 14300 -129.26925 -129.26925 -6.0798017e-08 -7.9183969e-08 -7.3753818e-08 -2.9456263e-08 -129.26925 0 Loop time of 1.25002 on 1 procs for 451 steps with 116 atoms 49.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.269190766 -129.269245758 -129.269245758 Force two-norm initial, final = 0.121867 3.18391e-10 Force max component initial, final = 0.0991683 2.2122e-10 Final line search alpha, max atom move = 1 2.2122e-10 Iterations, force evaluations = 451 902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0312 | 1.0312 | 1.0312 | 0.0 | 82.49 Neigh | 0.042068 | 0.042068 | 0.042068 | 0.0 | 3.37 Comm | 0.070283 | 0.070283 | 0.070283 | 0.0 | 5.62 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.01 Modify | 0.00045156 | 0.00045156 | 0.00045156 | 0.0 | 0.04 Other | | 0.1059 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48537 ave 48537 max 48537 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48537 Ave neighs/atom = 418.422 Neighbor list builds = 28 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14300 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14300 -129.26218 -129.26218 12.620505 -15.606613 20.221631 33.246498 -129.26218 0 14400 -129.26223 -129.26223 -0.032996711 0.036330005 -0.025171415 -0.11014872 -129.26223 0 14500 -129.26223 -129.26223 -0.026710169 -0.020807131 -0.021266899 -0.038056475 -129.26223 0 14600 -129.26223 -129.26223 -0.01311978 -0.0084045028 -0.016952391 -0.014002448 -129.26223 0 14700 -129.26223 -129.26223 -0.00019164019 -0.00021573743 -0.00020199682 -0.0001571863 -129.26223 0 14800 -129.26223 -129.26223 -2.2363312e-05 -2.0706838e-05 -2.705707e-05 -1.9326029e-05 -129.26223 0 14900 -129.26223 -129.26223 -7.6669245e-09 8.6952457e-08 -7.4954993e-08 -3.4998237e-08 -129.26223 0 14955 -129.26223 -129.26223 -3.5942301e-11 6.4628252e-09 -1.2436355e-08 5.8657028e-09 -129.26223 0 Loop time of 1.83723 on 1 procs for 655 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.262179804 -129.262233961 -129.262233961 Force two-norm initial, final = 0.118998 4.27165e-11 Force max component initial, final = 0.0928795 3.47434e-11 Final line search alpha, max atom move = 1 3.47434e-11 Iterations, force evaluations = 655 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5695 | 1.5695 | 1.5695 | 0.0 | 85.43 Neigh | 0.040985 | 0.040985 | 0.040985 | 0.0 | 2.23 Comm | 0.062271 | 0.062271 | 0.062271 | 0.0 | 3.39 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.01 Modify | 0.00065422 | 0.00065422 | 0.00065422 | 0.0 | 0.04 Other | | 0.1636 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48537 ave 48537 max 48537 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48537 Ave neighs/atom = 418.422 Neighbor list builds = 28 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14955 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14955 -129.25505 -129.25505 12.852509 -15.097281 19.802135 33.852672 -129.25505 0 15000 -129.2551 -129.2551 -0.037032524 1.3269704 -1.6872054 0.24913742 -129.2551 0 15100 -129.2551 -129.2551 0.32012455 0.61736539 0.24382183 0.099186412 -129.2551 0 15200 -129.2551 -129.2551 0.052163745 0.16791691 0.068683333 -0.080109007 -129.2551 0 15300 -129.2551 -129.2551 0.001513124 0.033402028 -0.0051910961 -0.02367156 -129.2551 0 15400 -129.2551 -129.2551 0.0064257155 0.012317269 0.0039266598 0.0030332182 -129.2551 0 15500 -129.2551 -129.2551 0.00047804357 0.000351187 0.00067507989 0.00040786382 -129.2551 0 15600 -129.2551 -129.2551 6.1957154e-06 -6.6955281e-06 2.5187221e-05 9.5453408e-08 -129.2551 0 15700 -129.2551 -129.2551 -1.4739293e-08 1.5052086e-07 -1.7138409e-08 -1.7760033e-07 -129.2551 0 15800 -129.2551 -129.2551 -1.2776064e-09 -2.4718011e-09 -3.5626785e-09 2.2016603e-09 -129.2551 0 15830 -129.2551 -129.2551 -4.7920266e-09 1.1502479e-10 -2.4902213e-09 -1.2000883e-08 -129.2551 0 Loop time of 2.43231 on 1 procs for 875 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.255047358 -129.255103221 -129.255103221 Force two-norm initial, final = 0.119336 3.43825e-11 Force max component initial, final = 0.0945762 3.35273e-11 Final line search alpha, max atom move = 1 3.35273e-11 Iterations, force evaluations = 875 1750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0565 | 2.0565 | 2.0565 | 0.0 | 84.55 Neigh | 0.049409 | 0.049409 | 0.049409 | 0.0 | 2.03 Comm | 0.10106 | 0.10106 | 0.10106 | 0.0 | 4.15 Output | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 0.01 Modify | 0.00091481 | 0.00091481 | 0.00091481 | 0.0 | 0.04 Other | | 0.2242 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48521 ave 48521 max 48521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48521 Ave neighs/atom = 418.284 Neighbor list builds = 32 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15830 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15830 -129.24784 -129.24784 14.51007 -13.093989 21.441978 35.18222 -129.24784 0 15900 -129.2479 -129.2479 -0.31951255 -1.6518043 0.44929971 0.24396698 -129.2479 0 16000 -129.2479 -129.2479 -0.073573717 0.99243013 -1.673337 0.4601857 -129.2479 0 16100 -129.2479 -129.2479 0.49263963 0.51692554 0.8107724 0.15022096 -129.2479 0 16200 -129.2479 -129.2479 -0.88927649 -1.2552283 -0.5935194 -0.81908173 -129.2479 0 16300 -129.2479 -129.2479 -0.0020566741 -0.0030070898 -0.0021225606 -0.0010403721 -129.2479 0 16400 -129.2479 -129.2479 -7.5118131e-07 -7.6544528e-06 3.1255655e-06 2.2753435e-06 -129.2479 0 16500 -129.2479 -129.2479 -1.0309509e-07 -1.7770169e-07 -8.6550756e-08 -4.5032811e-08 -129.2479 0 16542 -129.2479 -129.2479 -5.0790163e-08 4.6469842e-07 3.5751868e-07 -9.7458759e-07 -129.2479 0 Loop time of 1.98248 on 1 procs for 712 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.247839927 -129.247898487 -129.247898487 Force two-norm initial, final = 0.122729 3.1839e-09 Force max component initial, final = 0.0982941 2.72284e-09 Final line search alpha, max atom move = 1 2.72284e-09 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.556 | 1.556 | 1.556 | 0.0 | 78.49 Neigh | 0.089756 | 0.089756 | 0.089756 | 0.0 | 4.53 Comm | 0.060812 | 0.060812 | 0.060812 | 0.0 | 3.07 Output | 0.00017142 | 0.00017142 | 0.00017142 | 0.0 | 0.01 Modify | 0.00072455 | 0.00072455 | 0.00072455 | 0.0 | 0.04 Other | | 0.2751 | | | 13.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48521 ave 48521 max 48521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48521 Ave neighs/atom = 418.284 Neighbor list builds = 28 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16542 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16542 -129.2406 -129.2406 13.10707 -14.080588 18.869114 34.532684 -129.2406 0 16600 -129.24065 -129.24065 0.87076271 1.2177691 -0.26869958 1.6632186 -129.24065 0 16700 -129.24065 -129.24065 0.14264267 -0.31524266 -0.014717374 0.75788804 -129.24065 0 16800 -129.24066 -129.24066 -0.25119236 -0.51371055 -0.095916475 -0.14395004 -129.24066 0 16900 -129.24066 -129.24066 0.0049364535 -0.0042865676 0.013304509 0.0057914193 -129.24066 0 17000 -129.24066 -129.24066 -0.0067136275 0.016293858 -0.028982007 -0.007452733 -129.24066 0 17100 -129.24066 -129.24066 -3.1631301e-05 -0.00020358932 0.00012846331 -1.976789e-05 -129.24066 0 17102 -129.24066 -129.24066 -7.2963065e-05 -7.8307152e-06 -0.0011806235 0.00096956506 -129.24066 0 Loop time of 1.52482 on 1 procs for 560 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.240595598 -129.240655519 -129.240655519 Force two-norm initial, final = 0.118783 4.29498e-06 Force max component initial, final = 0.0964832 3.29869e-06 Final line search alpha, max atom move = 1 3.29869e-06 Iterations, force evaluations = 560 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2777 | 1.2777 | 1.2777 | 0.0 | 83.79 Neigh | 0.037148 | 0.037148 | 0.037148 | 0.0 | 2.44 Comm | 0.073088 | 0.073088 | 0.073088 | 0.0 | 4.79 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.01 Modify | 0.00055575 | 0.00055575 | 0.00055575 | 0.0 | 0.04 Other | | 0.1362 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48521 ave 48521 max 48521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48521 Ave neighs/atom = 418.284 Neighbor list builds = 22 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17102 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17102 -129.23336 -129.23336 13.131824 -13.5692 18.357305 34.607367 -129.23336 0 17200 -129.23342 -129.23342 -1.1534131 -0.90267546 -2.0333549 -0.52420881 -129.23342 0 17300 -129.23342 -129.23342 -0.011328096 -0.013066065 -0.069661694 0.048743471 -129.23342 0 17400 -129.23342 -129.23342 0.023811886 0.015484321 0.033304638 0.022646698 -129.23342 0 17500 -129.23342 -129.23342 -0.032951444 -0.0075373493 -0.028193861 -0.063123122 -129.23342 0 17600 -129.23342 -129.23342 -0.0010402567 -0.0012908898 -0.00098700874 -0.00084287146 -129.23342 0 17700 -129.23342 -129.23342 -3.7286538e-06 5.6199476e-06 -5.1055032e-06 -1.1700406e-05 -129.23342 0 17800 -129.23342 -129.23342 -5.9134351e-08 2.6801384e-08 3.0500566e-07 -5.092101e-07 -129.23342 0 17853 -129.23342 -129.23342 2.9504679e-06 3.639314e-06 3.3451269e-06 1.8669628e-06 -129.23342 0 Loop time of 2.05796 on 1 procs for 751 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.233357523 -129.233415257 -129.233415257 Force two-norm initial, final = 0.117869 1.4774e-08 Force max component initial, final = 0.0966959 1.01692e-08 Final line search alpha, max atom move = 1 1.01692e-08 Iterations, force evaluations = 751 1502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7733 | 1.7733 | 1.7733 | 0.0 | 86.17 Neigh | 0.051012 | 0.051012 | 0.051012 | 0.0 | 2.48 Comm | 0.065965 | 0.065965 | 0.065965 | 0.0 | 3.21 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.01 Modify | 0.00076675 | 0.00076675 | 0.00076675 | 0.0 | 0.04 Other | | 0.1668 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48457 ave 48457 max 48457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48457 Ave neighs/atom = 417.733 Neighbor list builds = 30 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17853 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17853 -129.22614 -129.22614 16.109308 -11.446589 18.019154 41.755359 -129.22614 0 17900 -129.2262 -129.2262 -4.2696339 -6.1488481 -1.9009207 -4.7591331 -129.2262 0 18000 -129.2262 -129.2262 -0.067087657 -0.016703466 0.032775966 -0.21733547 -129.2262 0 18100 -129.2262 -129.2262 -0.066847 -0.0259461 -0.036310595 -0.1382843 -129.2262 0 18200 -129.2262 -129.2262 -0.06507748 -0.088937652 -0.10583894 -0.00045584614 -129.2262 0 18300 -129.2262 -129.2262 -0.018268486 -0.058409595 -0.0056133441 0.0092174806 -129.2262 0 18314 -129.2262 -129.2262 0.001317798 0.0014889857 0.002062688 0.00040172044 -129.2262 0 Loop time of 1.29418 on 1 procs for 461 steps with 116 atoms 48.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.226138124 -129.226202072 -129.226202072 Force two-norm initial, final = 0.132874 1.17583e-05 Force max component initial, final = 0.116672 5.76371e-06 Final line search alpha, max atom move = 1 5.76371e-06 Iterations, force evaluations = 461 922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0752 | 1.0752 | 1.0752 | 0.0 | 83.08 Neigh | 0.059403 | 0.059403 | 0.059403 | 0.0 | 4.59 Comm | 0.024485 | 0.024485 | 0.024485 | 0.0 | 1.89 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.01 Modify | 0.00048566 | 0.00048566 | 0.00048566 | 0.0 | 0.04 Other | | 0.1345 | | | 10.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48457 ave 48457 max 48457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48457 Ave neighs/atom = 417.733 Neighbor list builds = 34 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18314 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18314 -129.21899 -129.21899 13.030516 -12.554901 17.31496 34.331487 -129.21899 0 18400 -129.21905 -129.21905 0.066576341 -0.087670893 0.82887531 -0.54147539 -129.21905 0 18500 -129.21905 -129.21905 0.050826104 0.061970481 -0.0049877999 0.09549563 -129.21905 0 18600 -129.21905 -129.21905 0.0021999256 0.002654828 0.0037943426 0.00015060623 -129.21905 0 18700 -129.21905 -129.21905 -2.328281e-05 -4.1260539e-06 -1.1096086e-05 -5.4626291e-05 -129.21905 0 18800 -129.21905 -129.21905 -2.2962566e-08 -2.2658161e-08 -1.0256525e-08 -3.5973013e-08 -129.21905 0 18819 -129.21905 -129.21905 2.5344196e-09 3.951675e-09 -3.6439999e-09 7.2955835e-09 -129.21905 0 Loop time of 1.40573 on 1 procs for 505 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.218990633 -129.219047229 -129.219047229 Force two-norm initial, final = 0.115069 3.80171e-11 Force max component initial, final = 0.0959328 2.03859e-11 Final line search alpha, max atom move = 1 2.03859e-11 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1813 | 1.1813 | 1.1813 | 0.0 | 84.03 Neigh | 0.06202 | 0.06202 | 0.06202 | 0.0 | 4.41 Comm | 0.057814 | 0.057814 | 0.057814 | 0.0 | 4.11 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.01 Modify | 0.00048876 | 0.00048876 | 0.00048876 | 0.0 | 0.03 Other | | 0.104 | | | 7.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48457 ave 48457 max 48457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48457 Ave neighs/atom = 417.733 Neighbor list builds = 22 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18819 -129.21191 -129.21191 12.914923 -12.064092 16.776942 34.03192 -129.21191 0 18900 -129.21196 -129.21196 0.14574345 0.57903629 0.34519318 -0.48699911 -129.21196 0 19000 -129.21196 -129.21196 0.033607743 0.030632166 0.036391783 0.03379928 -129.21196 0 19100 -129.21196 -129.21196 -0.0035167731 -0.015050791 0.0059040496 -0.0014035777 -129.21196 0 19200 -129.21196 -129.21196 -0.017587643 -0.0022349394 -0.03016831 -0.020359679 -129.21196 0 19300 -129.21196 -129.21196 0.00016420367 0.00067729092 0.00017044436 -0.00035512428 -129.21196 0 19400 -129.21196 -129.21196 7.0536536e-07 1.3653905e-05 -3.3700328e-05 2.2162519e-05 -129.21196 0 19500 -129.21196 -129.21196 2.8485355e-07 3.045462e-06 1.534476e-05 -1.7535661e-05 -129.21196 0 19600 -129.21196 -129.21196 6.75726e-10 -1.3533961e-09 1.5304977e-09 1.8500764e-09 -129.21196 0 19633 -129.21196 -129.21196 -1.9970656e-08 -4.3224916e-08 -2.5443036e-08 8.7559848e-09 -129.21196 0 Loop time of 2.28943 on 1 procs for 814 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.211908409 -129.21196383 -129.21196383 Force two-norm initial, final = 0.113292 1.45508e-10 Force max component initial, final = 0.0950992 1.20795e-10 Final line search alpha, max atom move = 1 1.20795e-10 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9143 | 1.9143 | 1.9143 | 0.0 | 83.61 Neigh | 0.042912 | 0.042912 | 0.042912 | 0.0 | 1.87 Comm | 0.11116 | 0.11116 | 0.11116 | 0.0 | 4.86 Output | 0.00020504 | 0.00020504 | 0.00020504 | 0.0 | 0.01 Modify | 0.01309 | 0.01309 | 0.01309 | 0.0 | 0.57 Other | | 0.2078 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48457 ave 48457 max 48457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48457 Ave neighs/atom = 417.733 Neighbor list builds = 30 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19633 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19633 -129.20492 -129.20492 12.756099 -11.576669 16.229029 33.615936 -129.20492 0 19700 -129.20497 -129.20497 -0.27444331 -0.047996551 1.0229664 -1.7982998 -129.20497 0 19800 -129.20498 -129.20498 0.011544069 -0.02436254 0.056660704 0.0023340407 -129.20498 0 19900 -129.20498 -129.20498 0.0018182925 -0.0024223622 0.010303448 -0.002426208 -129.20498 0 19907 -129.20498 -129.20498 -0.0020490092 -0.00082199248 -0.0028647739 -0.0024602613 -129.20498 0 Loop time of 0.796058 on 1 procs for 274 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.20492199 -129.204975918 -129.204975918 Force two-norm initial, final = 0.111233 1.31843e-05 Force max component initial, final = 0.0939401 8.00582e-06 Final line search alpha, max atom move = 1 8.00582e-06 Iterations, force evaluations = 274 548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6241 | 0.6241 | 0.6241 | 0.0 | 78.40 Neigh | 0.052803 | 0.052803 | 0.052803 | 0.0 | 6.63 Comm | 0.031075 | 0.031075 | 0.031075 | 0.0 | 3.90 Output | 8.3208e-05 | 8.3208e-05 | 8.3208e-05 | 0.0 | 0.01 Modify | 0.00028372 | 0.00028372 | 0.00028372 | 0.0 | 0.04 Other | | 0.08771 | | | 11.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48457 ave 48457 max 48457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48457 Ave neighs/atom = 417.733 Neighbor list builds = 26 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19907 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19907 -129.19805 -129.19805 12.554076 -11.09523 15.668009 33.089448 -129.19805 0 20000 -129.19811 -129.19811 0.2997667 0.3806207 0.40771899 0.11096041 -129.19811 0 20100 -129.19811 -129.19811 -0.0011187706 -0.009813888 -0.0033720459 0.0098296221 -129.19811 0 20200 -129.19811 -129.19811 0.001355364 0.0013220621 -0.0025292351 0.005273265 -129.19811 0 20300 -129.19811 -129.19811 1.3162504e-05 4.1203096e-05 -4.5802127e-05 4.4086544e-05 -129.19811 0 20357 -129.19811 -129.19811 3.8833838e-09 1.7992363e-08 1.0351748e-08 -1.6693959e-08 -129.19811 0 Loop time of 1.28443 on 1 procs for 450 steps with 116 atoms 48.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.198053412 -129.198105575 -129.198105575 Force two-norm initial, final = 0.108903 1.26221e-10 Force max component initial, final = 0.0924721 5.02844e-11 Final line search alpha, max atom move = 1 5.02844e-11 Iterations, force evaluations = 450 900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0658 | 1.0658 | 1.0658 | 0.0 | 82.98 Neigh | 0.070778 | 0.070778 | 0.070778 | 0.0 | 5.51 Comm | 0.024543 | 0.024543 | 0.024543 | 0.0 | 1.91 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.01 Modify | 0.00047469 | 0.00047469 | 0.00047469 | 0.0 | 0.04 Other | | 0.1227 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48457 ave 48457 max 48457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48457 Ave neighs/atom = 417.733 Neighbor list builds = 24 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20357 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20357 -129.19132 -129.19132 12.31806 -10.617335 15.103783 32.46773 -129.19132 0 20400 -129.19137 -129.19137 -1.6269296 -3.4430809 -0.4755499 -0.96215815 -129.19137 0 20500 -129.19137 -129.19137 -0.12652279 -0.089250326 -0.19367141 -0.096646637 -129.19137 0 20600 -129.19137 -129.19137 -0.002098427 -0.0028104095 0.0047851879 -0.0082700594 -129.19137 0 20700 -129.19137 -129.19137 8.7876779e-05 0.00043845869 0.00021935921 -0.00039418757 -129.19137 0 20800 -129.19137 -129.19137 2.3542672e-08 1.9422588e-07 1.6857114e-07 -2.92169e-07 -129.19137 0 20900 -129.19137 -129.19137 1.1679767e-08 4.5625629e-09 1.989956e-08 1.0577178e-08 -129.19137 0 20924 -129.19137 -129.19137 7.1579255e-10 6.7043953e-10 5.7309818e-10 9.0383995e-10 -129.19137 0 Loop time of 1.55392 on 1 procs for 567 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.191322967 -129.191373033 -129.191373033 Force two-norm initial, final = 0.106342 6.59197e-12 Force max component initial, final = 0.0907379 2.52595e-12 Final line search alpha, max atom move = 1 2.52595e-12 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2603 | 1.2603 | 1.2603 | 0.0 | 81.10 Neigh | 0.019666 | 0.019666 | 0.019666 | 0.0 | 1.27 Comm | 0.084971 | 0.084971 | 0.084971 | 0.0 | 5.47 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.01 Modify | 0.00057673 | 0.00057673 | 0.00057673 | 0.0 | 0.04 Other | | 0.1882 | | | 12.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48457 ave 48457 max 48457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48457 Ave neighs/atom = 417.733 Neighbor list builds = 22 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20924 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20924 -129.18476 -129.18476 13.537409 -9.579621 17.531014 32.660832 -129.18476 0 21000 -129.1848 -129.1848 1.0173157 0.31378286 1.6301054 1.1080589 -129.1848 0 21100 -129.1848 -129.1848 0.34291784 0.092882165 0.39527286 0.54059849 -129.1848 0 21200 -129.1848 -129.1848 -0.051990582 -0.27788215 0.35027906 -0.22836866 -129.1848 0 21300 -129.1848 -129.1848 0.0056801087 0.016906028 -0.0054385279 0.0055728262 -129.1848 0 21400 -129.1848 -129.1848 -0.00062307663 0.00043365698 0.0013732723 -0.0036761592 -129.1848 0 21500 -129.1848 -129.1848 -0.0015465621 0.00082128944 -0.0020386417 -0.0034223341 -129.1848 0 21600 -129.1848 -129.1848 -0.00026533454 0.00026863741 -0.0004520251 -0.00061261593 -129.1848 0 21700 -129.1848 -129.1848 -2.6246735e-06 0.000102002 7.2963637e-05 -0.00018283966 -129.1848 0 21800 -129.1848 -129.1848 -1.7357552e-10 1.0606478e-09 7.0711813e-10 -2.2884925e-09 -129.1848 0 21830 -129.1848 -129.1848 7.0305351e-10 -3.7760893e-11 7.5616474e-10 1.3907567e-09 -129.1848 0 Loop time of 2.42989 on 1 procs for 906 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.184755246 -129.18480452 -129.18480452 Force two-norm initial, final = 0.108855 7.00864e-12 Force max component initial, final = 0.0912807 3.88688e-12 Final line search alpha, max atom move = 1 3.88688e-12 Iterations, force evaluations = 906 1812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0458 | 2.0458 | 2.0458 | 0.0 | 84.19 Neigh | 0.02678 | 0.02678 | 0.02678 | 0.0 | 1.10 Comm | 0.06076 | 0.06076 | 0.06076 | 0.0 | 2.50 Output | 0.00023913 | 0.00023913 | 0.00023913 | 0.0 | 0.01 Modify | 0.00087094 | 0.00087094 | 0.00087094 | 0.0 | 0.04 Other | | 0.2954 | | | 12.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48457 ave 48457 max 48457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48457 Ave neighs/atom = 417.733 Neighbor list builds = 30 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21830 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21830 -129.17836 -129.17836 11.732658 -9.6751042 13.932388 30.940691 -129.17836 0 21900 -129.17841 -129.17841 0.67981592 3.1158977 -1.3654503 0.28900032 -129.17841 0 22000 -129.17841 -129.17841 -0.061387479 -0.13481784 -0.039549175 -0.0097954263 -129.17841 0 22100 -129.17841 -129.17841 -0.047781728 -0.10940649 -0.10119861 0.067259907 -129.17841 0 22200 -129.17841 -129.17841 0.011497083 0.0071371081 0.024885454 0.0024686859 -129.17841 0 22300 -129.17841 -129.17841 0.00055402669 -0.00039643904 0.006598167 -0.0045396479 -129.17841 0 22400 -129.17841 -129.17841 0.00024177822 0.00024612745 0.00065311251 -0.00017390531 -129.17841 0 22500 -129.17841 -129.17841 1.8317598e-05 1.5205072e-05 2.620828e-05 1.3539441e-05 -129.17841 0 22600 -129.17841 -129.17841 -3.6776886e-08 -2.0953393e-07 1.9605732e-07 -9.6854047e-08 -129.17841 0 22700 -129.17841 -129.17841 -4.3786539e-08 -2.0630684e-08 -8.5079286e-08 -2.5649645e-08 -129.17841 0 22760 -129.17841 -129.17841 -2.0040956e-09 -3.3169316e-09 5.7820309e-09 -8.477386e-09 -129.17841 0 Loop time of 2.52131 on 1 procs for 930 steps with 116 atoms 48.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.178364548 -129.178409843 -129.178409843 Force two-norm initial, final = 0.100495 3.14564e-11 Force max component initial, final = 0.0864765 2.36934e-11 Final line search alpha, max atom move = 1 2.36934e-11 Iterations, force evaluations = 930 1860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1535 | 2.1535 | 2.1535 | 0.0 | 85.41 Neigh | 0.05191 | 0.05191 | 0.05191 | 0.0 | 2.06 Comm | 0.074652 | 0.074652 | 0.074652 | 0.0 | 2.96 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.01 Modify | 0.00090361 | 0.00090361 | 0.00090361 | 0.0 | 0.04 Other | | 0.2402 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48457 ave 48457 max 48457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48457 Ave neighs/atom = 417.733 Neighbor list builds = 18 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22760 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22760 -129.17216 -129.17216 11.398412 -9.2145433 13.347034 30.062744 -129.17216 0 22800 -129.1722 -129.1722 1.0230236 1.1445487 2.5141159 -0.58959361 -129.1722 0 22900 -129.1722 -129.1722 0.016128494 -0.18285402 0.15456796 0.076671544 -129.1722 0 23000 -129.1722 -129.1722 -0.012135921 -0.02515395 -0.036411875 0.025158062 -129.1722 0 23100 -129.1722 -129.1722 -0.033058429 -0.01577918 -0.1009551 0.017558989 -129.1722 0 23200 -129.1722 -129.1722 -0.0084897585 -0.013081705 0.0042299851 -0.016617556 -129.1722 0 23300 -129.1722 -129.1722 -3.5702519e-05 -6.8290601e-05 -0.00016993924 0.00013112228 -129.1722 0 23400 -129.1722 -129.1722 -2.9501742e-07 -4.0960931e-07 1.1152662e-07 -5.8696956e-07 -129.1722 0 23500 -129.1722 -129.1722 7.6116058e-09 -3.1642572e-09 -3.0381548e-08 5.6380623e-08 -129.1722 0 23600 -129.1722 -129.1722 3.8923602e-09 2.2263464e-09 4.3323458e-09 5.1183884e-09 -129.1722 0 23620 -129.1722 -129.1722 1.3428384e-08 7.2702266e-09 1.0034541e-08 2.2980385e-08 -129.1722 0 Loop time of 2.27012 on 1 procs for 860 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.172160933 -129.172203618 -129.172203618 Force two-norm initial, final = 0.0972999 7.7489e-11 Force max component initial, final = 0.0840255 6.42299e-11 Final line search alpha, max atom move = 1 6.42299e-11 Iterations, force evaluations = 860 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9185 | 1.9185 | 1.9185 | 0.0 | 84.51 Neigh | 0.034933 | 0.034933 | 0.034933 | 0.0 | 1.54 Comm | 0.085003 | 0.085003 | 0.085003 | 0.0 | 3.74 Output | 0.00020695 | 0.00020695 | 0.00020695 | 0.0 | 0.01 Modify | 0.00087738 | 0.00087738 | 0.00087738 | 0.0 | 0.04 Other | | 0.2306 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48457 ave 48457 max 48457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48457 Ave neighs/atom = 417.733 Neighbor list builds = 20 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23620 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23620 -129.16616 -129.16616 13.279337 -8.2255536 15.891303 32.172263 -129.16616 0 23700 -129.16621 -129.16621 0.22034302 0.94150454 -0.21012935 -0.070346143 -129.16621 0 23800 -129.16621 -129.16621 -0.14684406 0.1299754 0.10423497 -0.67474256 -129.16621 0 23900 -129.16621 -129.16621 0.10360059 -0.23425393 0.67511139 -0.13005568 -129.16621 0 24000 -129.16621 -129.16621 -0.12994289 -0.24123055 -0.06737208 -0.081226056 -129.16621 0 24100 -129.16621 -129.16621 1.6241623e-05 -4.5030302e-05 -0.00093017353 0.0010239287 -129.16621 0 24158 -129.16621 -129.16621 -9.1629364e-05 -9.773868e-05 3.3659652e-05 -0.00021080906 -129.16621 0 Loop time of 1.54359 on 1 procs for 538 steps with 116 atoms 49.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.166163866 -129.166206921 -129.166206921 Force two-norm initial, final = 0.104525 9.70403e-07 Force max component initial, final = 0.0899245 5.89229e-07 Final line search alpha, max atom move = 1 5.89229e-07 Iterations, force evaluations = 538 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2513 | 1.2513 | 1.2513 | 0.0 | 81.06 Neigh | 0.047751 | 0.047751 | 0.047751 | 0.0 | 3.09 Comm | 0.081115 | 0.081115 | 0.081115 | 0.0 | 5.25 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.01 Modify | 0.00055456 | 0.00055456 | 0.00055456 | 0.0 | 0.04 Other | | 0.1628 | | | 10.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48505 ave 48505 max 48505 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48505 Ave neighs/atom = 418.147 Neighbor list builds = 18 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24158 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24158 -129.16039 -129.16039 10.640855 -8.3014724 12.147856 28.076182 -129.16039 0 24200 -129.16043 -129.16043 0.17213178 0.12038567 0.37933588 0.016673796 -129.16043 0 24300 -129.16043 -129.16043 0.044208229 0.050466011 -0.0055524479 0.087711123 -129.16043 0 24400 -129.16043 -129.16043 -0.10350573 -0.16276736 -0.10832074 -0.039429111 -129.16043 0 24500 -129.16043 -129.16043 -0.00088125915 -0.00067963559 0.00014186708 -0.002106009 -129.16043 0 24600 -129.16043 -129.16043 1.5639915e-07 2.4192825e-07 -2.522352e-07 4.795044e-07 -129.16043 0 24700 -129.16043 -129.16043 -3.4007834e-08 -4.6810834e-08 -2.3604491e-08 -3.1608179e-08 -129.16043 0 24772 -129.16043 -129.16043 -4.1176193e-09 -4.6116258e-09 -4.0173086e-09 -3.7239235e-09 -129.16043 0 Loop time of 1.66818 on 1 procs for 614 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.160392132 -129.160429281 -129.160429281 Force two-norm initial, final = 0.0903129 2.81065e-11 Force max component initial, final = 0.0784785 1.2891e-11 Final line search alpha, max atom move = 1 1.2891e-11 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3978 | 1.3978 | 1.3978 | 0.0 | 83.79 Neigh | 0.043269 | 0.043269 | 0.043269 | 0.0 | 2.59 Comm | 0.074374 | 0.074374 | 0.074374 | 0.0 | 4.46 Output | 0.00014329 | 0.00014329 | 0.00014329 | 0.0 | 0.01 Modify | 0.00060105 | 0.00060105 | 0.00060105 | 0.0 | 0.04 Other | | 0.152 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48505 ave 48505 max 48505 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48505 Ave neighs/atom = 418.147 Neighbor list builds = 20 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24772 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24772 -129.15484 -129.15484 10.233351 -7.8569334 11.553217 27.003769 -129.15484 0 24800 -129.15487 -129.15487 0.71140188 4.9508482 -1.6714962 -1.1451463 -129.15487 0 24900 -129.15488 -129.15488 -0.020170876 0.088449336 -0.10587778 -0.043084184 -129.15488 0 25000 -129.15488 -129.15488 0.017361403 -0.0011292633 -0.066787273 0.12000075 -129.15488 0 25100 -129.15488 -129.15488 0.055639908 -0.017065586 0.13629804 0.04768727 -129.15488 0 25200 -129.15488 -129.15488 -0.00021013039 -0.0079473346 0.0025474871 0.0047694563 -129.15488 0 25300 -129.15488 -129.15488 -2.642531e-05 3.9189051e-05 -1.0162476e-05 -0.0001083025 -129.15488 0 25400 -129.15488 -129.15488 4.3410022e-10 -5.2878174e-08 1.0764218e-07 -5.3461705e-08 -129.15488 0 25428 -129.15488 -129.15488 -1.029662e-08 -3.9100632e-09 -2.2139715e-08 -4.8400828e-09 -129.15488 0 Loop time of 1.80499 on 1 procs for 656 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.154843646 -129.154877963 -129.154877963 Force two-norm initial, final = 0.0866354 9.89919e-11 Force max component initial, final = 0.0754832 6.18882e-11 Final line search alpha, max atom move = 1 6.18882e-11 Iterations, force evaluations = 656 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4785 | 1.4785 | 1.4785 | 0.0 | 81.91 Neigh | 0.041308 | 0.041308 | 0.041308 | 0.0 | 2.29 Comm | 0.073524 | 0.073524 | 0.073524 | 0.0 | 4.07 Output | 0.0001905 | 0.0001905 | 0.0001905 | 0.0 | 0.01 Modify | 0.0006721 | 0.0006721 | 0.0006721 | 0.0 | 0.04 Other | | 0.2108 | | | 11.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48505 ave 48505 max 48505 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48505 Ave neighs/atom = 418.147 Neighbor list builds = 28 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25428 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25428 -129.14953 -129.14953 9.8055342 -7.4175119 10.956878 25.877236 -129.14953 0 25500 -129.14956 -129.14956 0.87236758 0.79888295 2.8362945 -1.0180747 -129.14956 0 25600 -129.14956 -129.14956 -0.020043112 -0.028124484 -0.033314569 0.001309716 -129.14956 0 25700 -129.14956 -129.14956 -5.6831428e-05 -0.00072484505 -2.6967864e-05 0.00058131863 -129.14956 0 25800 -129.14956 -129.14956 1.5191909e-05 9.9222605e-06 2.7073647e-05 8.5798213e-06 -129.14956 0 25900 -129.14956 -129.14956 1.5620974e-08 -9.0120789e-08 -5.510308e-08 1.9208679e-07 -129.14956 0 25989 -129.14956 -129.14956 2.0978912e-10 6.2828286e-11 6.1678748e-11 5.0486032e-10 -129.14956 0 Loop time of 1.54539 on 1 procs for 561 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.149531798 -129.149563273 -129.149563273 Force two-norm initial, final = 0.0828237 2.76573e-12 Force max component initial, final = 0.0723363 1.41126e-12 Final line search alpha, max atom move = 1 1.41126e-12 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.222 | 1.222 | 1.222 | 0.0 | 79.07 Neigh | 0.034294 | 0.034294 | 0.034294 | 0.0 | 2.22 Comm | 0.081073 | 0.081073 | 0.081073 | 0.0 | 5.25 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.01 Modify | 0.00060248 | 0.00060248 | 0.00060248 | 0.0 | 0.04 Other | | 0.2073 | | | 13.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48505 ave 48505 max 48505 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48505 Ave neighs/atom = 418.147 Neighbor list builds = 20 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25989 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25989 -129.14447 -129.14447 9.3593868 -6.9829296 10.35937 24.70172 -129.14447 0 26000 -129.14449 -129.14449 -8.4496173 -18.396715 -0.41294101 -6.5391959 -129.14449 0 26100 -129.14449 -129.14449 -0.34677736 -0.10899176 -0.35885027 -0.57249006 -129.14449 0 26200 -129.14449 -129.14449 0.0020247046 0.0049130013 0.010924733 -0.0097636201 -129.14449 0 26300 -129.14449 -129.14449 0.012500741 0.019886187 0.005514237 0.012101799 -129.14449 0 26400 -129.14449 -129.14449 7.0320969e-05 8.8672069e-05 6.912633e-05 5.3164507e-05 -129.14449 0 26500 -129.14449 -129.14449 8.6971667e-08 5.0086139e-08 1.53173e-08 1.9551156e-07 -129.14449 0 26600 -129.14449 -129.14449 2.2247678e-09 4.1594631e-11 4.4220545e-09 2.2106542e-09 -129.14449 0 26629 -129.14449 -129.14449 2.0947186e-10 2.8404371e-10 5.4777648e-11 2.8959422e-10 -129.14449 0 Loop time of 1.7505 on 1 procs for 640 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.144465844 -129.144494494 -129.144494494 Force two-norm initial, final = 0.0788905 2.37108e-12 Force max component initial, final = 0.0690523 8.09541e-13 Final line search alpha, max atom move = 1 8.09541e-13 Iterations, force evaluations = 640 1279 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4374 | 1.4374 | 1.4374 | 0.0 | 82.11 Neigh | 0.085356 | 0.085356 | 0.085356 | 0.0 | 4.88 Comm | 0.061294 | 0.061294 | 0.061294 | 0.0 | 3.50 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.01 Modify | 0.00066185 | 0.00066185 | 0.00066185 | 0.0 | 0.04 Other | | 0.1656 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48521 ave 48521 max 48521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48521 Ave neighs/atom = 418.284 Neighbor list builds = 26 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26629 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26629 -129.13965 -129.13965 8.8966613 -6.5529896 9.7611774 23.481796 -129.13965 0 26700 -129.13968 -129.13968 0.12884444 -0.049777292 0.20499252 0.23131809 -129.13968 0 26800 -129.13968 -129.13968 -0.0087510182 -0.01295614 -0.011377046 -0.001919868 -129.13968 0 26900 -129.13968 -129.13968 -0.049481867 0.027943851 -0.103861 -0.072528449 -129.13968 0 27000 -129.13968 -129.13968 -0.0010721803 0.0063459361 -0.0028269812 -0.0067354958 -129.13968 0 27100 -129.13968 -129.13968 0.00030905088 4.7889278e-05 0.0005538266 0.00032543678 -129.13968 0 27200 -129.13968 -129.13968 1.9912905e-07 5.2822251e-06 -8.4729998e-07 -3.837538e-06 -129.13968 0 27300 -129.13968 -129.13968 1.1439822e-08 -1.0096228e-08 5.3878316e-08 -9.462623e-09 -129.13968 0 27376 -129.13968 -129.13968 -2.3363187e-07 -1.5855734e-07 -2.3109235e-07 -3.1124591e-07 -129.13968 0 Loop time of 2.01693 on 1 procs for 747 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.139654102 -129.139679968 -129.139679968 Force two-norm initial, final = 0.0748473 1.17192e-09 Force max component initial, final = 0.0656438 8.7009e-10 Final line search alpha, max atom move = 1 8.7009e-10 Iterations, force evaluations = 747 1494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7217 | 1.7217 | 1.7217 | 0.0 | 85.36 Neigh | 0.05324 | 0.05324 | 0.05324 | 0.0 | 2.64 Comm | 0.037334 | 0.037334 | 0.037334 | 0.0 | 1.85 Output | 0.00016356 | 0.00016356 | 0.00016356 | 0.0 | 0.01 Modify | 0.00078773 | 0.00078773 | 0.00078773 | 0.0 | 0.04 Other | | 0.2037 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48521 ave 48521 max 48521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48521 Ave neighs/atom = 418.284 Neighbor list builds = 22 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27376 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27376 -129.1351 -129.1351 8.4189802 -6.12748 9.1627059 22.221715 -129.1351 0 27400 -129.13512 -129.13512 -1.9273533 -0.48757458 -3.5056436 -1.7888418 -129.13512 0 27500 -129.13513 -129.13513 0.74694062 -0.25134855 -0.12260507 2.6147755 -129.13513 0 27600 -129.13513 -129.13513 -0.063286508 -0.069118475 -0.071326714 -0.049414333 -129.13513 0 27700 -129.13513 -129.13513 -0.037756073 -0.013801544 -0.022457374 -0.077009302 -129.13513 0 27784 -129.13513 -129.13513 -0.0055951205 -0.016555275 0.0045711129 -0.0048011996 -129.13513 0 Loop time of 1.09897 on 1 procs for 408 steps with 116 atoms 49.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.13510403 -129.135127175 -129.135127175 Force two-norm initial, final = 0.0707048 5.41337e-05 Force max component initial, final = 0.0621228 4.62833e-05 Final line search alpha, max atom move = 1 4.62833e-05 Iterations, force evaluations = 408 816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9541 | 0.9541 | 0.9541 | 0.0 | 86.82 Neigh | 0.029783 | 0.029783 | 0.029783 | 0.0 | 2.71 Comm | 0.020151 | 0.020151 | 0.020151 | 0.0 | 1.83 Output | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.01 Modify | 0.00040221 | 0.00040221 | 0.00040221 | 0.0 | 0.04 Other | | 0.09445 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48521 ave 48521 max 48521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48521 Ave neighs/atom = 418.284 Neighbor list builds = 20 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27784 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27784 -129.13082 -129.13082 7.922336 -5.7228016 8.5689716 20.920838 -129.13082 0 27800 -129.13084 -129.13084 0.94630184 3.4683983 1.5811469 -2.2106397 -129.13084 0 27900 -129.13084 -129.13084 0.10637977 0.21404342 0.071191613 0.033904275 -129.13084 0 28000 -129.13084 -129.13084 -0.015411731 -0.014014855 -0.016819089 -0.015401249 -129.13084 0 28100 -129.13084 -129.13084 0.00057689974 -0.00010504193 -0.0019864149 0.0038221561 -129.13084 0 28200 -129.13084 -129.13084 1.1358175e-05 -1.3240782e-05 3.8625067e-05 8.6902411e-06 -129.13084 0 28275 -129.13084 -129.13084 -5.2238112e-08 1.8112372e-06 -2.0145136e-06 4.6562113e-08 -129.13084 0 Loop time of 1.38514 on 1 procs for 491 steps with 116 atoms 49.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.130822246 -129.130842808 -129.130842808 Force two-norm initial, final = 0.066479 7.63544e-09 Force max component initial, final = 0.0584875 5.632e-09 Final line search alpha, max atom move = 1 5.632e-09 Iterations, force evaluations = 491 982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1014 | 1.1014 | 1.1014 | 0.0 | 79.51 Neigh | 0.03247 | 0.03247 | 0.03247 | 0.0 | 2.34 Comm | 0.041694 | 0.041694 | 0.041694 | 0.0 | 3.01 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.01 Modify | 0.00049496 | 0.00049496 | 0.00049496 | 0.0 | 0.04 Other | | 0.209 | | | 15.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48521 ave 48521 max 48521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48521 Ave neighs/atom = 418.284 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28275 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28275 -129.12681 -129.12681 7.4246451 -5.2888456 7.9662155 19.596565 -129.12681 0 28300 -129.12683 -129.12683 -0.25810519 -0.012177955 0.085796061 -0.84793367 -129.12683 0 28400 -129.12683 -129.12683 0.18573486 -0.21240784 0.019720592 0.74989184 -129.12683 0 28500 -129.12683 -129.12683 0.069303185 -0.10647965 0.10544221 0.20894699 -129.12683 0 28600 -129.12683 -129.12683 0.049810637 -0.028563767 0.071346826 0.10664885 -129.12683 0 28700 -129.12683 -129.12683 -0.0053000861 0.045022097 0.0026404649 -0.063562821 -129.12683 0 28800 -129.12683 -129.12683 0.0056384464 0.024062828 0.014715442 -0.021862932 -129.12683 0 28900 -129.12683 -129.12683 0.00045618686 -0.016687226 -0.0048992053 0.022954992 -129.12683 0 29000 -129.12683 -129.12683 0.00083236748 0.0056316258 0.00030756333 -0.0034420867 -129.12683 0 29100 -129.12683 -129.12683 -0.00088105733 -0.00067169208 -0.00050472052 -0.0014667594 -129.12683 0 29200 -129.12683 -129.12683 -7.1968179e-06 -4.2186152e-05 1.2492782e-05 8.1029162e-06 -129.12683 0 29300 -129.12683 -129.12683 -1.9694933e-05 -1.9221705e-05 -2.25632e-05 -1.7299895e-05 -129.12683 0 29400 -129.12683 -129.12683 -8.0667656e-09 -4.1690269e-09 3.0171163e-09 -2.3048386e-08 -129.12683 0 29500 -129.12683 -129.12683 -1.2664573e-07 -2.3680139e-07 -2.2078434e-08 -1.2105737e-07 -129.12683 0 29580 -129.12683 -129.12683 -1.0313047e-08 -2.8157722e-08 5.2842e-09 -8.0656202e-09 -129.12683 0 Loop time of 3.5525 on 1 procs for 1305 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.126814853 -129.126832831 -129.126832831 Force two-norm initial, final = 0.0621605 8.38786e-11 Force max component initial, final = 0.0547866 7.87235e-11 Final line search alpha, max atom move = 1 7.87235e-11 Iterations, force evaluations = 1305 2610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9279 | 2.9279 | 2.9279 | 0.0 | 82.42 Neigh | 0.044464 | 0.044464 | 0.044464 | 0.0 | 1.25 Comm | 0.14513 | 0.14513 | 0.14513 | 0.0 | 4.09 Output | 0.00032425 | 0.00032425 | 0.00032425 | 0.0 | 0.01 Modify | 0.0013528 | 0.0013528 | 0.0013528 | 0.0 | 0.04 Other | | 0.4333 | | | 12.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48521 ave 48521 max 48521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48521 Ave neighs/atom = 418.284 Neighbor list builds = 18 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 29580 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29580 -129.12309 -129.12309 6.1613266 -6.9620126 7.326755 18.119237 -129.12309 0 29600 -129.1231 -129.1231 -0.57415417 -0.67625482 -0.55836694 -0.48784075 -129.1231 0 29700 -129.1231 -129.1231 -0.12403569 -0.51856216 0.071290797 0.075164299 -129.1231 0 29800 -129.1231 -129.1231 -0.16824705 0.0062359958 -0.15570132 -0.35527582 -129.1231 0 29900 -129.1231 -129.1231 -0.02002459 -0.022031188 -0.024483257 -0.013559327 -129.1231 0 30000 -129.1231 -129.1231 -5.82203e-05 0.0010952617 -0.0015218614 0.00025193881 -129.1231 0 30100 -129.1231 -129.1231 -5.1633359e-05 -2.7026627e-05 3.173517e-05 -0.00015960862 -129.1231 0 30200 -129.1231 -129.1231 -4.7825905e-07 -1.5767461e-06 2.2654204e-06 -2.1234514e-06 -129.1231 0 30300 -129.1231 -129.1231 -2.1660374e-09 -4.649399e-09 6.8006345e-09 -8.6493477e-09 -129.1231 0 30375 -129.1231 -129.1231 -1.877357e-10 1.4893842e-09 -2.1936754e-09 1.4108409e-10 -129.1231 0 Loop time of 2.10072 on 1 procs for 795 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.1230887 -129.123104113 -129.123104113 Force two-norm initial, final = 0.0590831 1.06827e-11 Force max component initial, final = 0.0506574 6.13312e-12 Final line search alpha, max atom move = 1 6.13312e-12 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7644 | 1.7644 | 1.7644 | 0.0 | 83.99 Neigh | 0.041365 | 0.041365 | 0.041365 | 0.0 | 1.97 Comm | 0.063164 | 0.063164 | 0.063164 | 0.0 | 3.01 Output | 0.0002048 | 0.0002048 | 0.0002048 | 0.0 | 0.01 Modify | 0.00076914 | 0.00076914 | 0.00076914 | 0.0 | 0.04 Other | | 0.2308 | | | 10.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48521 ave 48521 max 48521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48521 Ave neighs/atom = 418.284 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 30375 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30375 -129.11965 -129.11965 6.3804929 -4.4840875 6.7717948 16.853771 -129.11965 0 30400 -129.11967 -129.11967 -0.063706101 -0.012091409 -0.26882813 0.089801234 -129.11967 0 30500 -129.11967 -129.11967 -0.034581177 0.053850816 0.030868042 -0.18846239 -129.11967 0 30600 -129.11967 -129.11967 -0.016990003 -0.0092627784 0.00042484535 -0.042132077 -129.11967 0 30700 -129.11967 -129.11967 -0.0044797461 -0.0028684993 -0.0032010789 -0.0073696601 -129.11967 0 30800 -129.11967 -129.11967 -0.0042821236 -0.0057300179 0.00081274443 -0.0079290974 -129.11967 0 30900 -129.11967 -129.11967 -0.00037429891 -0.0018285568 -0.00020509669 0.00091075678 -129.11967 0 31000 -129.11967 -129.11967 0.0011381728 0.00032398043 0.0012777578 0.0018127801 -129.11967 0 31100 -129.11967 -129.11967 1.3169422e-06 1.0820498e-05 -3.5760832e-06 -3.2935879e-06 -129.11967 0 31200 -129.11967 -129.11967 -1.9340307e-06 1.6899742e-06 1.7988385e-06 -9.2909049e-06 -129.11967 0 31234 -129.11967 -129.11967 5.939808e-08 4.8136008e-08 5.8398294e-08 7.1659936e-08 -129.11967 0 Loop time of 2.36265 on 1 procs for 859 steps with 116 atoms 49.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.119654371 -129.119668204 -129.119668204 Force two-norm initial, final = 0.0533389 3.43531e-10 Force max component initial, final = 0.0471203 2.00349e-10 Final line search alpha, max atom move = 1 2.00349e-10 Iterations, force evaluations = 859 1718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0672 | 2.0672 | 2.0672 | 0.0 | 87.50 Neigh | 0.012259 | 0.012259 | 0.012259 | 0.0 | 0.52 Comm | 0.083092 | 0.083092 | 0.083092 | 0.0 | 3.52 Output | 0.00021219 | 0.00021219 | 0.00021219 | 0.0 | 0.01 Modify | 0.00087428 | 0.00087428 | 0.00087428 | 0.0 | 0.04 Other | | 0.199 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48521 ave 48521 max 48521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48521 Ave neighs/atom = 418.284 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 31234 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31234 -129.11653 -129.11653 5.8353196 -4.09876 6.1707865 15.433932 -129.11653 0 31300 -129.11654 -129.11654 -1.2111361 -1.019011 -1.4658538 -1.1485435 -129.11654 0 31400 -129.11654 -129.11654 -0.4442644 -0.3935686 -0.85909342 -0.080131189 -129.11654 0 31500 -129.11654 -129.11654 0.08542147 -0.0092647628 0.15106744 0.11446173 -129.11654 0 31600 -129.11654 -129.11654 -0.030424177 -0.10809432 -0.0019938725 0.018815659 -129.11654 0 31700 -129.11654 -129.11654 -0.00018240673 -0.00026925441 -0.00092190001 0.00064393423 -129.11654 0 31748 -129.11654 -129.11654 -0.00040321656 2.2326064e-05 -0.0020625164 0.00083054069 -129.11654 0 Loop time of 1.36778 on 1 procs for 514 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.116526599 -129.116537751 -129.116537751 Force two-norm initial, final = 0.0488116 6.35266e-06 Force max component initial, final = 0.0431517 5.76666e-06 Final line search alpha, max atom move = 1 5.76666e-06 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1665 | 1.1665 | 1.1665 | 0.0 | 85.29 Neigh | 0.0083797 | 0.0083797 | 0.0083797 | 0.0 | 0.61 Comm | 0.025105 | 0.025105 | 0.025105 | 0.0 | 1.84 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.01 Modify | 0.00048327 | 0.00048327 | 0.00048327 | 0.0 | 0.04 Other | | 0.1672 | | | 12.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48521 ave 48521 max 48521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48521 Ave neighs/atom = 418.284 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 31748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31748 -129.11369 -129.11369 5.2955241 -3.69495 5.5738574 14.007665 -129.11369 0 31800 -129.1137 -129.1137 -0.10620747 -0.022424614 -0.50911408 0.21291629 -129.1137 0 31900 -129.1137 -129.1137 0.091261031 0.089562962 0.17762028 0.0065998551 -129.1137 0 32000 -129.1137 -129.1137 0.064708998 0.076036412 -0.023468583 0.14155916 -129.1137 0 32100 -129.1137 -129.1137 0.12577769 0.10986634 0.26810251 -0.00063578339 -129.1137 0 32200 -129.1137 -129.1137 9.0502335e-06 -0.0011373877 0.0030586679 -0.0018941295 -129.1137 0 32300 -129.1137 -129.1137 -2.1341419e-06 3.1030022e-05 -2.6608585e-05 -1.0823863e-05 -129.1137 0 32400 -129.1137 -129.1137 2.4664374e-07 5.978319e-08 -4.5582434e-07 1.1359724e-06 -129.1137 0 32407 -129.1137 -129.1137 -7.5060059e-07 -1.0368903e-06 -1.936413e-07 -1.0212701e-06 -129.1137 0 Loop time of 1.77313 on 1 procs for 659 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.113690191 -129.113699376 -129.113699376 Force two-norm initial, final = 0.0442586 4.7602e-09 Force max component initial, final = 0.0391646 2.89915e-09 Final line search alpha, max atom move = 1 2.89915e-09 Iterations, force evaluations = 659 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5236 | 1.5236 | 1.5236 | 0.0 | 85.93 Neigh | 0.0049579 | 0.0049579 | 0.0049579 | 0.0 | 0.28 Comm | 0.056456 | 0.056456 | 0.056456 | 0.0 | 3.18 Output | 0.00018144 | 0.00018144 | 0.00018144 | 0.0 | 0.01 Modify | 0.00072074 | 0.00072074 | 0.00072074 | 0.0 | 0.04 Other | | 0.1872 | | | 10.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48569 ave 48569 max 48569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48569 Ave neighs/atom = 418.698 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 32407 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32407 -129.11115 -129.11115 4.7500244 -3.2939214 4.9820323 12.561962 -129.11115 0 32500 -129.11116 -129.11116 0.031747701 -0.04873231 0.018101038 0.12587438 -129.11116 0 32600 -129.11116 -129.11116 0.011965669 0.034618069 0.011992565 -0.010713626 -129.11116 0 32700 -129.11116 -129.11116 -0.00012951542 0.0012639775 0.00033458577 -0.0019871095 -129.11116 0 32721 -129.11116 -129.11116 -0.00130701 -0.0025963083 -0.00067628172 -0.00064844006 -129.11116 0 Loop time of 0.907174 on 1 procs for 314 steps with 116 atoms 48.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.111148863 -129.111156254 -129.111156254 Force two-norm initial, final = 0.0396624 7.73615e-06 Force max component initial, final = 0.0351231 7.25938e-06 Final line search alpha, max atom move = 1 7.25938e-06 Iterations, force evaluations = 314 628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71839 | 0.71839 | 0.71839 | 0.0 | 79.19 Neigh | 0.023601 | 0.023601 | 0.023601 | 0.0 | 2.60 Comm | 0.056455 | 0.056455 | 0.056455 | 0.0 | 6.22 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.01 Modify | 0.00035191 | 0.00035191 | 0.00035191 | 0.0 | 0.04 Other | | 0.1083 | | | 11.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48569 ave 48569 max 48569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48569 Ave neighs/atom = 418.698 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 32721 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32721 -129.10891 -129.10891 4.1971902 -2.8979401 4.3884591 11.101052 -129.10891 0 32800 -129.10891 -129.10891 -0.041198512 -0.20224095 0.36520672 -0.28656131 -129.10891 0 32900 -129.10891 -129.10891 0.00315919 -0.078157554 0.11281991 -0.025184788 -129.10891 0 33000 -129.10891 -129.10891 -0.012044931 -0.028273126 0.00073250481 -0.0085941722 -129.10891 0 33100 -129.10891 -129.10891 -0.03294444 -0.054888056 0.015158268 -0.059103533 -129.10891 0 33200 -129.10891 -129.10891 -1.1377653e-05 -8.8494512e-05 5.1299697e-05 3.0618565e-06 -129.10891 0 33300 -129.10891 -129.10891 2.0586776e-07 3.6444132e-07 -1.1723711e-06 1.4255331e-06 -129.10891 0 33305 -129.10891 -129.10891 9.1437066e-06 1.8370297e-06 1.4018519e-05 1.1575571e-05 -129.10891 0 Loop time of 1.60958 on 1 procs for 584 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.108905357 -129.108911132 -129.108911132 Force two-norm initial, final = 0.0350284 5.13804e-08 Force max component initial, final = 0.0310388 3.91965e-08 Final line search alpha, max atom move = 1 3.91965e-08 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3579 | 1.3579 | 1.3579 | 0.0 | 84.36 Neigh | 0.020516 | 0.020516 | 0.020516 | 0.0 | 1.27 Comm | 0.085811 | 0.085811 | 0.085811 | 0.0 | 5.33 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.01 Modify | 0.00064778 | 0.00064778 | 0.00064778 | 0.0 | 0.04 Other | | 0.1446 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48585 ave 48585 max 48585 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48585 Ave neighs/atom = 418.836 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 33305 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33305 -129.10696 -129.10696 3.64219 -2.4989866 3.7972371 9.6283193 -129.10696 0 33400 -129.10697 -129.10697 -0.34600402 -0.4197638 -0.29041501 -0.32783325 -129.10697 0 33500 -129.10697 -129.10697 -0.39296402 -0.50022198 -0.27286797 -0.40580211 -129.10697 0 33600 -129.10697 -129.10697 -0.00016621789 -0.0009727203 0.00094983552 -0.00047576887 -129.10697 0 33700 -129.10697 -129.10697 -8.1257071e-05 -0.00010159687 -6.2106629e-05 -8.006771e-05 -129.10697 0 33782 -129.10697 -129.10697 2.9667559e-09 5.4320743e-09 1.0691433e-09 2.39905e-09 -129.10697 0 Loop time of 1.25212 on 1 procs for 477 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.106962011 -129.106966359 -129.106966359 Force two-norm initial, final = 0.0303639 3.02185e-11 Force max component initial, final = 0.0269214 1.51886e-11 Final line search alpha, max atom move = 1 1.51886e-11 Iterations, force evaluations = 477 954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0801 | 1.0801 | 1.0801 | 0.0 | 86.26 Neigh | 0.022404 | 0.022404 | 0.022404 | 0.0 | 1.79 Comm | 0.039368 | 0.039368 | 0.039368 | 0.0 | 3.14 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.01 Modify | 0.00048423 | 0.00048423 | 0.00048423 | 0.0 | 0.04 Other | | 0.1097 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48617 ave 48617 max 48617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48617 Ave neighs/atom = 419.112 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 33782 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33782 -129.10532 -129.10532 3.0818603 -2.1045957 3.2062621 8.1439144 -129.10532 0 33800 -129.10532 -129.10532 0.11378558 -0.36124026 0.073570699 0.62902632 -129.10532 0 33900 -129.10532 -129.10532 0.28730221 0.44805542 0.25261108 0.16124013 -129.10532 0 34000 -129.10532 -129.10532 -0.053125992 -0.11322718 -0.084850289 0.038699492 -129.10532 0 34100 -129.10532 -129.10532 -0.019294022 -0.013853331 0.055395263 -0.099423998 -129.10532 0 34200 -129.10532 -129.10532 0.0091924759 0.0044077043 0.016066444 0.0071032794 -129.10532 0 34291 -129.10532 -129.10532 -0.00084938926 -0.0011200815 -0.00061877091 -0.00080931538 -129.10532 0 Loop time of 1.36444 on 1 procs for 509 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.1053208 -129.105323915 -129.105323915 Force two-norm initial, final = 0.0256725 6.16057e-06 Force max component initial, final = 0.0227711 3.13189e-06 Final line search alpha, max atom move = 1 3.13189e-06 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1295 | 1.1295 | 1.1295 | 0.0 | 82.78 Neigh | 0.01653 | 0.01653 | 0.01653 | 0.0 | 1.21 Comm | 0.040918 | 0.040918 | 0.040918 | 0.0 | 3.00 Output | 0.012384 | 0.012384 | 0.012384 | 0.0 | 0.91 Modify | 0.00049686 | 0.00049686 | 0.00049686 | 0.0 | 0.04 Other | | 0.1646 | | | 12.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48617 ave 48617 max 48617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48617 Ave neighs/atom = 419.112 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 34291 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34291 -129.10398 -129.10398 2.5174341 -1.713032 2.6155872 6.649747 -129.10398 0 34300 -129.10398 -129.10398 1.1911484 1.7551931 1.5134817 0.30477024 -129.10398 0 34400 -129.10399 -129.10399 0.012916781 -0.0027772368 0.035472737 0.0060548424 -129.10399 0 34500 -129.10399 -129.10399 -0.0026490983 0.037467183 -0.022866481 -0.022547997 -129.10399 0 34600 -129.10399 -129.10399 -0.00020898896 0.00044249593 -0.0015228679 0.00045340506 -129.10399 0 34700 -129.10399 -129.10399 -4.1180174e-06 -0.00017047031 -4.4127561e-05 0.00020224382 -129.10399 0 34791 -129.10399 -129.10399 -1.2946367e-07 -1.9807224e-07 -5.2626257e-08 -1.3769252e-07 -129.10399 0 Loop time of 1.33428 on 1 procs for 500 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.103983348 -129.103985433 -129.103985433 Force two-norm initial, final = 0.020958 7.06609e-10 Force max component initial, final = 0.0185935 5.53838e-10 Final line search alpha, max atom move = 1 5.53838e-10 Iterations, force evaluations = 500 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.114 | 1.114 | 1.114 | 0.0 | 83.49 Neigh | 0.0033162 | 0.0033162 | 0.0033162 | 0.0 | 0.25 Comm | 0.036203 | 0.036203 | 0.036203 | 0.0 | 2.71 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.01 Modify | 0.00051069 | 0.00051069 | 0.00051069 | 0.0 | 0.04 Other | | 0.1801 | | | 13.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48617 ave 48617 max 48617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48617 Ave neighs/atom = 419.112 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 34791 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34791 -129.10295 -129.10295 1.9521466 -1.3206698 2.0269721 5.1501375 -129.10295 0 34800 -129.10295 -129.10295 -0.15816224 0.31880054 -0.12221258 -0.67107467 -129.10295 0 34900 -129.10295 -129.10295 -0.074942605 -0.16967395 0.013960227 -0.069114089 -129.10295 0 35000 -129.10295 -129.10295 -0.014341773 0.065475006 -0.10875375 0.00025342341 -129.10295 0 35100 -129.10295 -129.10295 0.06266245 0.1025485 0.044584497 0.04085435 -129.10295 0 35200 -129.10295 -129.10295 -0.0011401762 -0.0033281223 0.0015169458 -0.0016093521 -129.10295 0 35300 -129.10295 -129.10295 -0.00010022639 -6.9206823e-05 -8.0392484e-05 -0.00015107985 -129.10295 0 35400 -129.10295 -129.10295 -3.8017792e-06 2.8965776e-06 -9.9954592e-06 -4.3064561e-06 -129.10295 0 35500 -129.10295 -129.10295 -8.5564886e-09 7.1020234e-07 4.9799849e-07 -1.2338703e-06 -129.10295 0 35588 -129.10295 -129.10295 7.4271899e-10 1.7656195e-09 3.8690536e-09 -3.4065161e-09 -129.10295 0 Loop time of 2.2051 on 1 procs for 797 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.102950969 -129.102952221 -129.102952221 Force two-norm initial, final = 0.0162304 2.44374e-11 Force max component initial, final = 0.0144005 1.08185e-11 Final line search alpha, max atom move = 1 1.08185e-11 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8206 | 1.8206 | 1.8206 | 0.0 | 82.56 Neigh | 0.020376 | 0.020376 | 0.020376 | 0.0 | 0.92 Comm | 0.10013 | 0.10013 | 0.10013 | 0.0 | 4.54 Output | 0.00020385 | 0.00020385 | 0.00020385 | 0.0 | 0.01 Modify | 0.00083113 | 0.00083113 | 0.00083113 | 0.0 | 0.04 Other | | 0.263 | | | 11.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48617 ave 48617 max 48617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48617 Ave neighs/atom = 419.112 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 35588 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35588 -129.10224 -129.10224 -0.11947018 -3.7507617 0.68019501 2.7121562 -129.10224 0 35600 -129.10224 -129.10224 -0.032919827 0.091374591 -0.074087821 -0.11604625 -129.10224 0 35700 -129.10224 -129.10224 0.0013734691 -0.0063755849 0.0060242276 0.0044717648 -129.10224 0 35759 -129.10224 -129.10224 -0.00026354533 -0.00060997305 -0.00068617995 0.00050551701 -129.10224 0 Loop time of 0.496465 on 1 procs for 171 steps with 116 atoms 48.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.102235256 -129.102235763 -129.102235763 Force two-norm initial, final = 0.0132552 4.16163e-06 Force max component initial, final = 0.0104877 1.91866e-06 Final line search alpha, max atom move = 1 1.91866e-06 Iterations, force evaluations = 171 342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42665 | 0.42665 | 0.42665 | 0.0 | 85.94 Neigh | 0.019003 | 0.019003 | 0.019003 | 0.0 | 3.83 Comm | 0.0089991 | 0.0089991 | 0.0089991 | 0.0 | 1.81 Output | 4.4346e-05 | 4.4346e-05 | 4.4346e-05 | 0.0 | 0.01 Modify | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.04 Other | | 0.04158 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48617 ave 48617 max 48617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48617 Ave neighs/atom = 419.112 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 35759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35759 -129.10183 -129.10183 0.80353031 -0.55917173 0.84259418 2.1271685 -129.10183 0 35800 -129.10183 -129.10183 0.0095568286 -0.0054301351 0.018156895 0.015943726 -129.10183 0 35900 -129.10183 -129.10183 -6.7979744e-05 -0.00040104008 -0.00060445799 0.00080155885 -129.10183 0 36000 -129.10183 -129.10183 -0.00041626492 -3.76659e-05 -0.00074240461 -0.00046872424 -129.10183 0 36100 -129.10183 -129.10183 -2.3650911e-06 -1.2779611e-05 -2.6944982e-05 3.262932e-05 -129.10183 0 36144 -129.10183 -129.10183 -7.3950931e-10 1.9353051e-06 -5.8170173e-08 -1.8793534e-06 -129.10183 0 Loop time of 1.06166 on 1 procs for 385 steps with 116 atoms 48.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.101831269 -129.101831489 -129.101831489 Force two-norm initial, final = 0.00672274 1.39697e-08 Force max component initial, final = 0.00594789 5.41142e-09 Final line search alpha, max atom move = 1 5.41142e-09 Iterations, force evaluations = 385 770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92407 | 0.92407 | 0.92407 | 0.0 | 87.04 Neigh | 0.0025642 | 0.0025642 | 0.0025642 | 0.0 | 0.24 Comm | 0.018879 | 0.018879 | 0.018879 | 0.0 | 1.78 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.01 Modify | 0.00040007 | 0.00040007 | 0.00040007 | 0.0 | 0.04 Other | | 0.1156 | | | 10.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48585 ave 48585 max 48585 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48585 Ave neighs/atom = 418.836 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 36144 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36144 -129.10173 -129.10173 0.23379468 -0.1701075 0.25579717 0.61569437 -129.10173 0 36200 -129.10173 -129.10173 0.0012612106 0.0050749413 -0.0019684363 0.00067712693 -129.10173 0 36280 -129.10173 -129.10173 0.00038518845 0.00071659391 0.0012635932 -0.00082462173 -129.10173 0 Loop time of 0.354188 on 1 procs for 136 steps with 116 atoms 50.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.101734777 -129.101734797 -129.101734797 Force two-norm initial, final = 0.00196914 5.7781e-06 Force max component initial, final = 0.00172158 3.53321e-06 Final line search alpha, max atom move = 1 3.53321e-06 Iterations, force evaluations = 136 272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3165 | 0.3165 | 0.3165 | 0.0 | 89.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0064328 | 0.0064328 | 0.0064328 | 0.0 | 1.82 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.01 Modify | 0.012382 | 0.012382 | 0.012382 | 0.0 | 3.50 Other | | 0.01884 | | | 5.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48585 ave 48585 max 48585 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48585 Ave neighs/atom = 418.836 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 36280 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36280 -129.10195 -129.10195 -0.33576578 0.21864231 -0.32996863 -0.89597102 -129.10195 0 36300 -129.10195 -129.10195 -0.020161137 -0.23266802 0.092872584 0.079312024 -129.10195 0 36400 -129.10195 -129.10195 -0.00029219499 -0.00044610987 -0.00014139244 -0.00028908265 -129.10195 0 36500 -129.10195 -129.10195 -4.3690996e-06 -3.1792636e-06 -5.2969292e-06 -4.631106e-06 -129.10195 0 36600 -129.10195 -129.10195 -5.6677623e-08 -1.0359485e-07 -1.8964736e-07 1.2320933e-07 -129.10195 0 36658 -129.10195 -129.10195 -7.6749548e-09 -9.6224807e-10 -1.1929743e-08 -1.0132873e-08 -129.10195 0 Loop time of 1.04432 on 1 procs for 378 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.101945789 -129.101945823 -129.101945823 Force two-norm initial, final = 0.00278625 4.40017e-11 Force max component initial, final = 0.00250528 3.33574e-11 Final line search alpha, max atom move = 1 3.33574e-11 Iterations, force evaluations = 378 756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95316 | 0.95316 | 0.95316 | 0.0 | 91.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018987 | 0.018987 | 0.018987 | 0.0 | 1.82 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.01 Modify | 0.00043964 | 0.00043964 | 0.00043964 | 0.0 | 0.04 Other | | 0.07164 | | | 6.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48585 ave 48585 max 48585 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48585 Ave neighs/atom = 418.836 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 36658 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36658 -129.10246 -129.10246 -0.90541959 0.60580443 -0.91791736 -2.4041459 -129.10246 0 36700 -129.10246 -129.10246 -0.0031141977 -0.041363697 -0.043655451 0.075676556 -129.10246 0 36800 -129.10246 -129.10246 0.13200406 0.098426597 0.17780368 0.11978189 -129.10246 0 36900 -129.10246 -129.10246 -0.00035869927 0.0057525343 -0.0015615926 -0.0052670395 -129.10246 0 37000 -129.10246 -129.10246 -0.0089748317 -0.0075342388 -0.0068320705 -0.012558186 -129.10246 0 37100 -129.10246 -129.10246 -6.7129946e-06 3.9993828e-05 -6.1044948e-05 9.1213676e-07 -129.10246 0 37200 -129.10246 -129.10246 -1.7051656e-08 3.1367266e-07 5.5440034e-08 -4.2026766e-07 -129.10246 0 37300 -129.10246 -129.10246 3.3026564e-08 1.7003281e-08 5.3542711e-08 2.85337e-08 -129.10246 0 37303 -129.10246 -129.10246 2.8160234e-09 3.886586e-09 1.8250547e-09 2.7364295e-09 -129.10246 0 Loop time of 1.75837 on 1 procs for 645 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.102464163 -129.102464422 -129.102464422 Force two-norm initial, final = 0.00753142 2.08695e-11 Force max component initial, final = 0.00672237 1.08675e-11 Final line search alpha, max atom move = 1 1.08675e-11 Iterations, force evaluations = 645 1290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4961 | 1.4961 | 1.4961 | 0.0 | 85.08 Neigh | 0.0020771 | 0.0020771 | 0.0020771 | 0.0 | 0.12 Comm | 0.079616 | 0.079616 | 0.079616 | 0.0 | 4.53 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.01 Modify | 0.00064492 | 0.00064492 | 0.00064492 | 0.0 | 0.04 Other | | 0.1798 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48617 ave 48617 max 48617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48617 Ave neighs/atom = 419.112 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 37303 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37303 -129.10329 -129.10329 -1.4733824 0.99378509 -1.5043627 -3.9095694 -129.10329 0 37400 -129.10329 -129.10329 -0.00035641576 0.0022670078 -2.7531612e-05 -0.0033087234 -129.10329 0 37500 -129.10329 -129.10329 -9.5458512e-06 1.3913203e-06 -1.5354474e-05 -1.46744e-05 -129.10329 0 37600 -129.10329 -129.10329 -1.9252936e-06 -2.6154757e-06 -9.1704212e-07 -2.2433629e-06 -129.10329 0 37700 -129.10329 -129.10329 -1.7249568e-07 -1.7517472e-07 -9.8295464e-08 -2.4401687e-07 -129.10329 0 37723 -129.10329 -129.10329 -6.6206135e-09 -2.0151442e-09 -1.2075987e-08 -5.770709e-09 -129.10329 0 Loop time of 1.1146 on 1 procs for 420 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.103289469 -129.103290166 -129.103290166 Force two-norm initial, final = 0.0122688 4.92756e-11 Force max component initial, final = 0.0109317 3.37661e-11 Final line search alpha, max atom move = 1 3.37661e-11 Iterations, force evaluations = 420 840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96084 | 0.96084 | 0.96084 | 0.0 | 86.21 Neigh | 0.001991 | 0.001991 | 0.001991 | 0.0 | 0.18 Comm | 0.032465 | 0.032465 | 0.032465 | 0.0 | 2.91 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.01 Modify | 0.00041437 | 0.00041437 | 0.00041437 | 0.0 | 0.04 Other | | 0.1188 | | | 10.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48617 ave 48617 max 48617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48617 Ave neighs/atom = 419.112 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 37723 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37723 -129.10442 -129.10442 -2.0394042 1.3821279 -2.0906715 -5.409669 -129.10442 0 37800 -129.10442 -129.10442 0.0026690964 0.014257861 0.017863115 -0.024113687 -129.10442 0 37900 -129.10442 -129.10442 0.0051797603 -0.021650885 0.0056734874 0.031516678 -129.10442 0 38000 -129.10442 -129.10442 0.004044063 -0.014384865 0.0041246802 0.022392374 -129.10442 0 38100 -129.10442 -129.10442 0.0057031743 -0.0027961884 0.015369455 0.0045362561 -129.10442 0 38200 -129.10442 -129.10442 6.20962e-06 1.6758895e-05 1.0312847e-05 -8.4428819e-06 -129.10442 0 38300 -129.10442 -129.10442 -4.326171e-09 -7.5892958e-09 -1.7704637e-09 -3.6187536e-09 -129.10442 0 38307 -129.10442 -129.10442 6.4376762e-09 7.3995469e-09 5.6624962e-09 6.2509855e-09 -129.10442 0 Loop time of 1.66346 on 1 procs for 584 steps with 116 atoms 49.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.104420995 -129.104422338 -129.104422338 Force two-norm initial, final = 0.0169926 4.44623e-11 Force max component initial, final = 0.0151262 2.069e-11 Final line search alpha, max atom move = 1 2.069e-11 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3949 | 1.3949 | 1.3949 | 0.0 | 83.86 Neigh | 0.0044472 | 0.0044472 | 0.0044472 | 0.0 | 0.27 Comm | 0.046015 | 0.046015 | 0.046015 | 0.0 | 2.77 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.01 Modify | 0.00060201 | 0.00060201 | 0.00060201 | 0.0 | 0.04 Other | | 0.2173 | | | 13.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48617 ave 48617 max 48617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48617 Ave neighs/atom = 419.112 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 38307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38307 -129.10586 -129.10586 -2.6028359 1.7710937 -2.6769405 -6.9026609 -129.10586 0 38400 -129.10586 -129.10586 0.0062345488 -0.013964108 0.039942126 -0.0072743715 -129.10586 0 38429 -129.10586 -129.10586 -0.013827098 -0.015504944 0.0092165446 -0.035192895 -129.10586 0 Loop time of 0.34567 on 1 procs for 122 steps with 116 atoms 50.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.105857729 -129.105859925 -129.105859925 Force two-norm initial, final = 0.0216982 0.000111691 Force max component initial, final = 0.0193007 9.84037e-05 Final line search alpha, max atom move = 1 9.84037e-05 Iterations, force evaluations = 122 244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29156 | 0.29156 | 0.29156 | 0.0 | 84.35 Neigh | 0.0050247 | 0.0050247 | 0.0050247 | 0.0 | 1.45 Comm | 0.018674 | 0.018674 | 0.018674 | 0.0 | 5.40 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.01 Modify | 0.0001235 | 0.0001235 | 0.0001235 | 0.0 | 0.04 Other | | 0.03027 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48617 ave 48617 max 48617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48617 Ave neighs/atom = 419.112 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 38429 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38429 -129.1076 -129.1076 -3.176837 2.1454399 -3.2540427 -8.4219083 -129.1076 0 38500 -129.1076 -129.1076 -0.082212307 -0.079625619 -0.26389679 0.096885492 -129.1076 0 38600 -129.1076 -129.1076 0.0018333126 0.0011059321 0.0021405898 0.0022534159 -129.1076 0 38700 -129.1076 -129.1076 3.9153245e-05 5.7387738e-05 4.3869375e-05 1.6202622e-05 -129.1076 0 38792 -129.1076 -129.1076 2.0543095e-07 2.332404e-06 -3.8496859e-06 2.1335747e-06 -129.1076 0 Loop time of 1.00156 on 1 procs for 363 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.10759835 -129.107601603 -129.107601603 Force two-norm initial, final = 0.0264497 1.60456e-08 Force max component initial, final = 0.0235485 1.0764e-08 Final line search alpha, max atom move = 1 1.0764e-08 Iterations, force evaluations = 363 726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84937 | 0.84937 | 0.84937 | 0.0 | 84.80 Neigh | 0.0097165 | 0.0097165 | 0.0097165 | 0.0 | 0.97 Comm | 0.030459 | 0.030459 | 0.030459 | 0.0 | 3.04 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.01 Modify | 0.0003562 | 0.0003562 | 0.0003562 | 0.0 | 0.04 Other | | 0.1116 | | | 11.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48649 ave 48649 max 48649 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48649 Ave neighs/atom = 419.388 Neighbor list builds = 10 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 38792 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38792 -129.10964 -129.10964 -3.719227 2.5519446 -3.8497052 -9.8599206 -129.10964 0 38800 -129.10964 -129.10964 0.51427617 0.3518578 0.27983368 0.91113703 -129.10964 0 38900 -129.10965 -129.10965 -0.15432156 0.24146475 -0.2220071 -0.48242233 -129.10965 0 39000 -129.10965 -129.10965 -0.1040972 -0.20074227 -0.081956941 -0.029592382 -129.10965 0 39100 -129.10965 -129.10965 -0.1152604 -0.14262058 -0.13023802 -0.072922594 -129.10965 0 39200 -129.10965 -129.10965 -0.0040902309 -0.0082315781 -0.00093505764 -0.0031040568 -129.10965 0 39300 -129.10965 -129.10965 -0.00080851919 -0.0010709272 -0.00030505985 -0.0010495705 -129.10965 0 39400 -129.10965 -129.10965 -0.00034923492 -0.0011447969 0.00050158938 -0.0004044972 -129.10965 0 39500 -129.10965 -129.10965 2.4603121e-06 0.00016244185 -0.00014954892 -5.5119919e-06 -129.10965 0 39600 -129.10965 -129.10965 2.1302476e-10 -1.693628e-10 -2.3987815e-11 8.3242491e-10 -129.10965 0 39613 -129.10965 -129.10965 7.3369512e-10 -3.4926301e-10 5.6456982e-10 1.9857785e-09 -129.10965 0 Loop time of 2.19773 on 1 procs for 821 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.109641212 -129.109645719 -129.109645719 Force two-norm initial, final = 0.0310368 6.83887e-12 Force max component initial, final = 0.0275691 5.55239e-12 Final line search alpha, max atom move = 1 5.55239e-12 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8763 | 1.8763 | 1.8763 | 0.0 | 85.37 Neigh | 0.036026 | 0.036026 | 0.036026 | 0.0 | 1.64 Comm | 0.084193 | 0.084193 | 0.084193 | 0.0 | 3.83 Output | 0.00021696 | 0.00021696 | 0.00021696 | 0.0 | 0.01 Modify | 0.00082803 | 0.00082803 | 0.00082803 | 0.0 | 0.04 Other | | 0.2002 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48697 ave 48697 max 48697 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48697 Ave neighs/atom = 419.802 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 39613 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39613 -129.11198 -129.11198 -4.2707649 2.9443517 -4.4363331 -11.320313 -129.11198 0 39700 -129.11199 -129.11199 0.049553294 -0.48792434 0.67766773 -0.041083509 -129.11199 0 39800 -129.11199 -129.11199 0.10147584 0.030878086 0.11228692 0.1612625 -129.11199 0 39900 -129.11199 -129.11199 -0.039679448 -0.073120454 -0.012445004 -0.033472887 -129.11199 0 40000 -129.11199 -129.11199 -0.00032928973 -0.0073551245 0.0060665312 0.00030072417 -129.11199 0 40100 -129.11199 -129.11199 -8.1828756e-05 -2.0706117e-05 -0.00022105568 -3.7244705e-06 -129.11199 0 40101 -129.11199 -129.11199 0.00056520359 0.00086257811 0.00036087352 0.00047215915 -129.11199 0 Loop time of 1.34116 on 1 procs for 488 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.111984322 -129.111990275 -129.111990275 Force two-norm initial, final = 0.0356602 3.05671e-06 Force max component initial, final = 0.0316521 2.41177e-06 Final line search alpha, max atom move = 1 2.41177e-06 Iterations, force evaluations = 488 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1265 | 1.1265 | 1.1265 | 0.0 | 83.99 Neigh | 0.024034 | 0.024034 | 0.024034 | 0.0 | 1.79 Comm | 0.036552 | 0.036552 | 0.036552 | 0.0 | 2.73 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.01 Modify | 0.00048113 | 0.00048113 | 0.00048113 | 0.0 | 0.04 Other | | 0.1535 | | | 11.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48681 ave 48681 max 48681 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48681 Ave neighs/atom = 419.664 Neighbor list builds = 12 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 40101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40101 -129.11463 -129.11463 -4.8162899 3.3392998 -5.0228378 -12.765332 -129.11463 0 40200 -129.11463 -129.11463 -0.0047807102 -0.057277389 -0.0081214661 0.051056724 -129.11463 0 40300 -129.11463 -129.11463 0.02191184 0.025840528 0.017500333 0.022394659 -129.11463 0 40390 -129.11463 -129.11463 0.0015253517 -0.0054836869 0.0057287635 0.0043309783 -129.11463 0 Loop time of 0.837511 on 1 procs for 289 steps with 116 atoms 48.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.114625316 -129.114632901 -129.114632901 Force two-norm initial, final = 0.0402454 2.54167e-05 Force max component initial, final = 0.035692 1.60175e-05 Final line search alpha, max atom move = 1 1.60175e-05 Iterations, force evaluations = 289 578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68288 | 0.68288 | 0.68288 | 0.0 | 81.54 Neigh | 0.0093577 | 0.0093577 | 0.0093577 | 0.0 | 1.12 Comm | 0.027854 | 0.027854 | 0.027854 | 0.0 | 3.33 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.01 Modify | 0.00028324 | 0.00028324 | 0.00028324 | 0.0 | 0.03 Other | | 0.1171 | | | 13.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48681 ave 48681 max 48681 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48681 Ave neighs/atom = 419.664 Neighbor list builds = 10 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 40390 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40390 -129.11756 -129.11756 -5.355155 3.728975 -5.604586 -14.189854 -129.11756 0 40400 -129.11757 -129.11757 1.3445672 3.0810496 4.6693204 -3.7166685 -129.11757 0 40500 -129.11757 -129.11757 -0.14073043 -0.25950239 0.064642553 -0.22733145 -129.11757 0 40557 -129.11757 -129.11757 0.00097295383 0.0050271334 0.0038064325 -0.0059147044 -129.11757 0 Loop time of 0.471319 on 1 procs for 167 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.117561427 -129.117570822 -129.117570822 Force two-norm initial, final = 0.0447698 4.49317e-05 Force max component initial, final = 0.0396744 1.65374e-05 Final line search alpha, max atom move = 1 1.65374e-05 Iterations, force evaluations = 167 334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40019 | 0.40019 | 0.40019 | 0.0 | 84.91 Neigh | 0.02237 | 0.02237 | 0.02237 | 0.0 | 4.75 Comm | 0.0089197 | 0.0089197 | 0.0089197 | 0.0 | 1.89 Output | 4.077e-05 | 4.077e-05 | 4.077e-05 | 0.0 | 0.01 Modify | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.04 Other | | 0.03961 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48641 ave 48641 max 48641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48641 Ave neighs/atom = 419.319 Neighbor list builds = 12 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 40557 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40557 -129.12079 -129.12079 -5.8884842 4.1377768 -6.193975 -15.609254 -129.12079 0 40600 -129.1208 -129.1208 0.41381081 0.68017538 0.70543937 -0.14418232 -129.1208 0 40700 -129.1208 -129.1208 0.017676674 -0.0044178043 -0.01118149 0.068629317 -129.1208 0 40800 -129.1208 -129.1208 0.0008827513 0.0043470145 -0.00038743558 -0.0013113251 -129.1208 0 40900 -129.1208 -129.1208 0.0020318451 0.0013456522 0.0036339865 0.0011158966 -129.1208 0 40953 -129.1208 -129.1208 1.3837218e-05 1.3465061e-05 1.4801311e-05 1.3245282e-05 -129.1208 0 Loop time of 1.07894 on 1 procs for 396 steps with 116 atoms 48.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.120789504 -129.120800842 -129.120800842 Force two-norm initial, final = 0.0492988 2.01652e-07 Force max component initial, final = 0.0436423 5.22626e-08 Final line search alpha, max atom move = 1 5.22626e-08 Iterations, force evaluations = 396 792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86601 | 0.86601 | 0.86601 | 0.0 | 80.26 Neigh | 0.050943 | 0.050943 | 0.050943 | 0.0 | 4.72 Comm | 0.036209 | 0.036209 | 0.036209 | 0.0 | 3.36 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.01 Modify | 0.00039411 | 0.00039411 | 0.00039411 | 0.0 | 0.04 Other | | 0.1253 | | | 11.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48641 ave 48641 max 48641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48641 Ave neighs/atom = 419.319 Neighbor list builds = 20 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 40953 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40953 -129.12432 -129.12432 -8.6698044 2.0060969 -7.922919 -20.092591 -129.12432 0 41000 -129.12434 -129.12434 -0.10321711 -0.27290438 -0.17093777 0.13419082 -129.12434 0 41100 -129.12434 -129.12434 -0.0051834583 -0.012210728 -0.006341796 0.0030021486 -129.12434 0 41200 -129.12434 -129.12434 0.010401452 0.0098383218 0.0078469296 0.013519104 -129.12434 0 41277 -129.12434 -129.12434 -0.0004778052 -0.0014255859 0.00012619174 -0.00013402147 -129.12434 0 Loop time of 0.918851 on 1 procs for 324 steps with 116 atoms 50.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.124321845 -129.124337169 -129.124337169 Force two-norm initial, final = 0.0615786 4.15379e-06 Force max component initial, final = 0.0561764 3.98565e-06 Final line search alpha, max atom move = 1 3.98565e-06 Iterations, force evaluations = 324 648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68066 | 0.68066 | 0.68066 | 0.0 | 74.08 Neigh | 0.039347 | 0.039347 | 0.039347 | 0.0 | 4.28 Comm | 0.045382 | 0.045382 | 0.045382 | 0.0 | 4.94 Output | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.01 Modify | 0.00033355 | 0.00033355 | 0.00033355 | 0.0 | 0.04 Other | | 0.1531 | | | 16.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48614 ave 48614 max 48614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48614 Ave neighs/atom = 419.086 Neighbor list builds = 24 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 41277 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41277 -129.12815 -129.12815 -6.204367 6.9983377 -7.3442945 -18.267144 -129.12815 0 41300 -129.12817 -129.12817 -0.54575489 -0.78419099 -0.31362751 -0.53944616 -129.12817 0 41400 -129.12817 -129.12817 0.77635674 1.4999885 0.27271113 0.55637059 -129.12817 0 41500 -129.12817 -129.12817 -0.10540498 -0.29376538 0.1951756 -0.21762517 -129.12817 0 41600 -129.12817 -129.12817 -0.0022911845 0.10955642 -0.20214343 0.085713448 -129.12817 0 41700 -129.12817 -129.12817 0.0026035375 0.01545091 0.0027911732 -0.010431471 -129.12817 0 41800 -129.12817 -129.12817 1.1638781e-05 0.0001476697 -0.00034728639 0.00023453304 -129.12817 0 41900 -129.12817 -129.12817 -7.5188351e-06 -8.8229986e-06 -2.3100672e-06 -1.1423439e-05 -129.12817 0 41996 -129.12817 -129.12817 -4.9558492e-06 -5.0382395e-06 -4.8586828e-06 -4.9706252e-06 -129.12817 0 Loop time of 1.99584 on 1 procs for 719 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.128152756 -129.12816841 -129.12816841 Force two-norm initial, final = 0.0594894 2.40291e-08 Force max component initial, final = 0.0510714 1.40855e-08 Final line search alpha, max atom move = 1 1.40855e-08 Iterations, force evaluations = 719 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6431 | 1.6431 | 1.6431 | 0.0 | 82.33 Neigh | 0.04303 | 0.04303 | 0.04303 | 0.0 | 2.16 Comm | 0.060763 | 0.060763 | 0.060763 | 0.0 | 3.04 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.01 Modify | 0.00071812 | 0.00071812 | 0.00071812 | 0.0 | 0.04 Other | | 0.2481 | | | 12.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48614 ave 48614 max 48614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48614 Ave neighs/atom = 419.086 Neighbor list builds = 16 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 41996 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41996 -129.13226 -129.13226 -7.4581562 5.3211837 -7.974127 -19.721525 -129.13226 0 42000 -129.13227 -129.13227 -7.0538741 0.57638607 7.9295859 -29.667594 -129.13227 0 42100 -129.13228 -129.13228 1.0152957 1.0804574 0.99658456 0.96884528 -129.13228 0 42200 -129.13228 -129.13228 -0.27989272 -0.57900007 0.13519888 -0.39587697 -129.13228 0 42300 -129.13228 -129.13228 -0.037249856 -0.15855609 0.23745221 -0.19064569 -129.13228 0 42400 -129.13228 -129.13228 0.00037054452 0.0018477927 0.0010243162 -0.0017604754 -129.13228 0 42500 -129.13228 -129.13228 0.0077442757 0.0034346717 0.012300333 0.0074978226 -129.13228 0 42600 -129.13228 -129.13228 -1.4101023e-05 -3.968785e-05 -3.4247229e-05 3.163201e-05 -129.13228 0 42700 -129.13228 -129.13228 1.7319473e-06 1.6683712e-05 5.0313825e-06 -1.6519253e-05 -129.13228 0 42800 -129.13228 -129.13228 7.0871478e-09 1.7120854e-08 -2.2523343e-09 6.3929236e-09 -129.13228 0 42825 -129.13228 -129.13228 -3.0556698e-10 -1.5841385e-09 -4.4125945e-11 7.1156351e-10 -129.13228 0 Loop time of 2.38278 on 1 procs for 829 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.13226196 -129.132280181 -129.132280181 Force two-norm initial, final = 0.0624966 1.20548e-11 Force max component initial, final = 0.0551366 4.42873e-12 Final line search alpha, max atom move = 1 4.42873e-12 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0464 | 2.0464 | 2.0464 | 0.0 | 85.88 Neigh | 0.019722 | 0.019722 | 0.019722 | 0.0 | 0.83 Comm | 0.060845 | 0.060845 | 0.060845 | 0.0 | 2.55 Output | 0.00023079 | 0.00023079 | 0.00023079 | 0.0 | 0.01 Modify | 0.00086474 | 0.00086474 | 0.00086474 | 0.0 | 0.04 Other | | 0.2547 | | | 10.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48614 ave 48614 max 48614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48614 Ave neighs/atom = 419.086 Neighbor list builds = 20 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 42825 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42825 -129.13665 -129.13665 -7.9526881 5.7313359 -8.5623264 -21.027074 -129.13665 0 42900 -129.13667 -129.13667 -0.4263571 -0.80904351 0.41206016 -0.88208794 -129.13667 0 43000 -129.13667 -129.13667 -0.002668057 -0.030906707 -0.010545843 0.033448378 -129.13667 0 43100 -129.13667 -129.13667 -0.0034706159 0.016436102 -0.0052769557 -0.021570994 -129.13667 0 43200 -129.13667 -129.13667 0.00041024398 0.0017189203 0.00098030361 -0.001468492 -129.13667 0 43300 -129.13667 -129.13667 8.5259655e-07 2.2380365e-05 2.6383135e-06 -2.2460889e-05 -129.13667 0 43400 -129.13667 -129.13667 1.515301e-06 8.5728964e-07 1.5567579e-06 2.1318555e-06 -129.13667 0 43440 -129.13667 -129.13667 -2.0898262e-08 -1.2112915e-07 -1.3204584e-07 1.9048021e-07 -129.13667 0 Loop time of 1.74163 on 1 procs for 615 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.136645487 -129.136666239 -129.136666239 Force two-norm initial, final = 0.0667337 7.40643e-10 Force max component initial, final = 0.0587853 5.32527e-10 Final line search alpha, max atom move = 1 5.32527e-10 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4489 | 1.4489 | 1.4489 | 0.0 | 83.19 Neigh | 0.038351 | 0.038351 | 0.038351 | 0.0 | 2.20 Comm | 0.063711 | 0.063711 | 0.063711 | 0.0 | 3.66 Output | 0.000211 | 0.000211 | 0.000211 | 0.0 | 0.01 Modify | 0.00063467 | 0.00063467 | 0.00063467 | 0.0 | 0.04 Other | | 0.1898 | | | 10.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48614 ave 48614 max 48614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48614 Ave neighs/atom = 419.086 Neighbor list builds = 22 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 43440 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43440 -129.1413 -129.1413 -8.4347462 6.1450186 -9.1503039 -22.298953 -129.1413 0 43500 -129.14132 -129.14132 -0.21720187 0.46253003 -0.50319924 -0.61093639 -129.14132 0 43600 -129.14132 -129.14132 0.0011983624 0.0043533429 0.0075813093 -0.0083395652 -129.14132 0 43700 -129.14132 -129.14132 0.0032051351 0.0068976762 0.0031519765 -0.00043424752 -129.14132 0 43785 -129.14132 -129.14132 1.0648553e-05 0.00061645538 0.00065004533 -0.0012345551 -129.14132 0 Loop time of 1.0172 on 1 procs for 345 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.141297181 -129.141320563 -129.141320563 Force two-norm initial, final = 0.0708869 8.48392e-06 Force max component initial, final = 0.0623396 3.45137e-06 Final line search alpha, max atom move = 1 3.45137e-06 Iterations, force evaluations = 345 690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81638 | 0.81638 | 0.81638 | 0.0 | 80.26 Neigh | 0.070953 | 0.070953 | 0.070953 | 0.0 | 6.98 Comm | 0.034673 | 0.034673 | 0.034673 | 0.0 | 3.41 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.01 Modify | 0.00035548 | 0.00035548 | 0.00035548 | 0.0 | 0.03 Other | | 0.09478 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48614 ave 48614 max 48614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48614 Ave neighs/atom = 419.086 Neighbor list builds = 28 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 43785 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43785 -129.14622 -129.14622 -8.1584246 8.3394965 -9.7371508 -23.07762 -129.14622 0 43800 -129.14624 -129.14624 -0.32671158 0.02111062 -0.23097921 -0.77026616 -129.14624 0 43900 -129.14624 -129.14624 -0.39085007 -0.14302899 -0.11028383 -0.9192374 -129.14624 0 44000 -129.14624 -129.14624 -0.14705793 -0.034168696 0.001542822 -0.40854791 -129.14624 0 44100 -129.14624 -129.14624 -0.22086336 -0.10208025 -0.21921141 -0.34129842 -129.14624 0 44200 -129.14624 -129.14624 -0.0020809789 -0.001792153 -0.00070492629 -0.0037458574 -129.14624 0 44300 -129.14624 -129.14624 -0.00030545697 -0.00022004052 -0.00059442919 -0.00010190121 -129.14624 0 44400 -129.14624 -129.14624 -0.00014923522 -0.0030042527 0.0033407802 -0.00078423314 -129.14624 0 44500 -129.14624 -129.14624 0.0012851936 0.0012261787 0.0013137132 0.0013156888 -129.14624 0 44600 -129.14624 -129.14624 6.9253565e-09 -7.1939313e-08 2.4884116e-08 6.7831266e-08 -129.14624 0 44678 -129.14624 -129.14624 6.6620639e-11 -2.8066261e-09 -6.7482852e-10 3.6813165e-09 -129.14624 0 Loop time of 2.18365 on 1 procs for 893 steps with 116 atoms 55.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.146215381 -129.146241021 -129.146241021 Force two-norm initial, final = 0.0752045 1.70934e-11 Force max component initial, final = 0.0645149 1.02914e-11 Final line search alpha, max atom move = 1 1.02914e-11 Iterations, force evaluations = 893 1786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8376 | 1.8376 | 1.8376 | 0.0 | 84.15 Neigh | 0.030564 | 0.030564 | 0.030564 | 0.0 | 1.40 Comm | 0.074929 | 0.074929 | 0.074929 | 0.0 | 3.43 Output | 0.0002377 | 0.0002377 | 0.0002377 | 0.0 | 0.01 Modify | 0.00092769 | 0.00092769 | 0.00092769 | 0.0 | 0.04 Other | | 0.2394 | | | 10.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48614 ave 48614 max 48614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48614 Ave neighs/atom = 419.086 Neighbor list builds = 16 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 44678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44678 -129.15139 -129.15139 -9.3613907 6.9694876 -10.323397 -24.730262 -129.15139 0 44700 -129.15142 -129.15142 0.17290627 0.31298451 0.21383852 -0.0081042264 -129.15142 0 44800 -129.15142 -129.15142 0.57625024 0.52728725 0.72082767 0.48063579 -129.15142 0 44900 -129.15142 -129.15142 -0.041887736 -0.22765635 -0.091041899 0.19303505 -129.15142 0 45000 -129.15142 -129.15142 0.10977125 0.29175021 -0.094532758 0.1320963 -129.15142 0 45100 -129.15142 -129.15142 -0.00099447535 0.073433065 -0.061719024 -0.014697468 -129.15142 0 45200 -129.15142 -129.15142 0.0011837177 0.0016688946 0.0014214518 0.00046080687 -129.15142 0 45257 -129.15142 -129.15142 0.0051205793 0.0023975376 0.0071747908 0.0057894096 -129.15142 0 Loop time of 1.22347 on 1 procs for 579 steps with 116 atoms 65.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.151390185 -129.151419052 -129.151419052 Force two-norm initial, final = 0.0789012 2.6773e-05 Force max component initial, final = 0.0691333 2.00567e-05 Final line search alpha, max atom move = 1 2.00567e-05 Iterations, force evaluations = 579 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0073 | 1.0073 | 1.0073 | 0.0 | 82.33 Neigh | 0.028651 | 0.028651 | 0.028651 | 0.0 | 2.34 Comm | 0.057343 | 0.057343 | 0.057343 | 0.0 | 4.69 Output | 0.00013733 | 0.00013733 | 0.00013733 | 0.0 | 0.01 Modify | 0.00055718 | 0.00055718 | 0.00055718 | 0.0 | 0.05 Other | | 0.1295 | | | 10.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48614 ave 48614 max 48614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48614 Ave neighs/atom = 419.086 Neighbor list builds = 30 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 45257 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45257 -129.15681 -129.15681 -9.7923576 7.3977424 -10.901839 -25.872976 -129.15681 0 45300 -129.15684 -129.15684 0.21944267 0.26494012 0.10037837 0.29300952 -129.15684 0 45400 -129.15684 -129.15684 0.26965687 -0.39021688 0.69744111 0.50174639 -129.15684 0 45500 -129.15684 -129.15684 0.076706744 -0.046705967 0.27920883 -0.0023826358 -129.15684 0 45600 -129.15684 -129.15684 -0.0065601271 -0.042441093 -0.030125787 0.052886499 -129.15684 0 45700 -129.15684 -129.15684 0.011874567 0.0023112234 0.018247969 0.015064508 -129.15684 0 45800 -129.15684 -129.15684 -1.2653889e-05 4.7128568e-06 -0.00039116236 0.00034848784 -129.15684 0 45829 -129.15684 -129.15684 3.8357104e-06 -1.9039417e-05 0.00049091178 -0.00046036523 -129.15684 0 Loop time of 1.81151 on 1 procs for 572 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.156810862 -129.156842542 -129.156842542 Force two-norm initial, final = 0.0827265 1.88614e-06 Force max component initial, final = 0.0723258 1.37227e-06 Final line search alpha, max atom move = 1 1.37227e-06 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4263 | 1.4263 | 1.4263 | 0.0 | 78.73 Neigh | 0.028527 | 0.028527 | 0.028527 | 0.0 | 1.57 Comm | 0.074401 | 0.074401 | 0.074401 | 0.0 | 4.11 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.01 Modify | 0.00068355 | 0.00068355 | 0.00068355 | 0.0 | 0.04 Other | | 0.2815 | | | 15.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48614 ave 48614 max 48614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48614 Ave neighs/atom = 419.086 Neighbor list builds = 30 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 45829 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45829 -129.16247 -129.16247 -10.215084 7.8257134 -11.492645 -26.978321 -129.16247 0 45900 -129.1625 -129.1625 -0.18338069 -2.0215153 0.950988 0.52038521 -129.1625 0 46000 -129.1625 -129.1625 0.055701249 0.082605351 0.063768268 0.020730128 -129.1625 0 46100 -129.1625 -129.1625 0.092020531 0.073986681 0.12286415 0.079210767 -129.1625 0 46200 -129.1625 -129.1625 0.036076684 0.031727461 -0.007117455 0.083620046 -129.1625 0 46300 -129.1625 -129.1625 -0.0026609915 -0.0017382423 -0.0065251538 0.00028042162 -129.1625 0 46325 -129.1625 -129.1625 0.00088878984 0.0019775857 -0.0017458204 0.0024346043 -129.1625 0 Loop time of 1.48978 on 1 procs for 496 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.162467632 -129.162502128 -129.162502128 Force two-norm initial, final = 0.0864688 1.01118e-05 Force max component initial, final = 0.0754136 6.80558e-06 Final line search alpha, max atom move = 1 6.80558e-06 Iterations, force evaluations = 496 992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2181 | 1.2181 | 1.2181 | 0.0 | 81.76 Neigh | 0.1135 | 0.1135 | 0.1135 | 0.0 | 7.62 Comm | 0.027941 | 0.027941 | 0.027941 | 0.0 | 1.88 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.01 Modify | 0.00052285 | 0.00052285 | 0.00052285 | 0.0 | 0.04 Other | | 0.1296 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48614 ave 48614 max 48614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48614 Ave neighs/atom = 419.086 Neighbor list builds = 38 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 46325 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46325 -129.16835 -129.16835 -10.611496 8.2628263 -12.076986 -28.020327 -129.16835 0 46400 -129.16839 -129.16839 0.42485752 0.4964669 -0.36593357 1.1440392 -129.16839 0 46500 -129.16839 -129.16839 0.59860091 0.96035279 0.41035982 0.42509011 -129.16839 0 46600 -129.16839 -129.16839 0.10158813 0.12602599 0.16619959 0.012538818 -129.16839 0 46700 -129.16839 -129.16839 -0.017953423 -0.053082264 -0.0025568677 0.0017788614 -129.16839 0 46800 -129.16839 -129.16839 -0.0091168691 -0.031854619 0.015228798 -0.010724786 -129.16839 0 46900 -129.16839 -129.16839 -0.00081913414 -0.00062458617 -0.00093241099 -0.00090040527 -129.16839 0 46963 -129.16839 -129.16839 0.006776207 0.015534154 0.0041450134 0.00064945408 -129.16839 0 Loop time of 1.28537 on 1 procs for 638 steps with 116 atoms 70.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.168350112 -129.168387414 -129.168387414 Force two-norm initial, final = 0.0900524 4.5451e-05 Force max component initial, final = 0.078324 4.34201e-05 Final line search alpha, max atom move = 1 4.34201e-05 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0842 | 1.0842 | 1.0842 | 0.0 | 84.35 Neigh | 0.023094 | 0.023094 | 0.023094 | 0.0 | 1.80 Comm | 0.064677 | 0.064677 | 0.064677 | 0.0 | 5.03 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.01 Modify | 0.00061679 | 0.00061679 | 0.00061679 | 0.0 | 0.05 Other | | 0.1126 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48582 ave 48582 max 48582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48582 Ave neighs/atom = 418.81 Neighbor list builds = 26 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 46963 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46963 -129.17445 -129.17445 -10.980684 8.7164724 -12.650666 -29.007859 -129.17445 0 47000 -129.17448 -129.17448 2.2459172 2.9119211 -0.28958387 4.1154142 -129.17448 0 47100 -129.17449 -129.17449 -0.2685402 -0.25252802 -0.50843268 -0.044659887 -129.17449 0 47200 -129.17449 -129.17449 -0.17853686 -0.36145627 -0.18423629 0.010081998 -129.17449 0 47300 -129.17449 -129.17449 -0.056683657 -0.13192008 -0.077257384 0.039126498 -129.17449 0 47400 -129.17449 -129.17449 0.0061078326 0.0057426946 0.0085957172 0.0039850859 -129.17449 0 47479 -129.17449 -129.17449 -0.0010140405 -0.0019812938 -0.0065334827 0.0054726551 -129.17449 0 Loop time of 1.11369 on 1 procs for 516 steps with 116 atoms 75.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.174446844 -129.174486884 -129.174486884 Force two-norm initial, final = 0.0935 2.57636e-05 Force max component initial, final = 0.081082 1.82618e-05 Final line search alpha, max atom move = 1 1.82618e-05 Iterations, force evaluations = 516 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91937 | 0.91937 | 0.91937 | 0.0 | 82.55 Neigh | 0.040357 | 0.040357 | 0.040357 | 0.0 | 3.62 Comm | 0.031837 | 0.031837 | 0.031837 | 0.0 | 2.86 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.01 Modify | 0.00057888 | 0.00057888 | 0.00057888 | 0.0 | 0.05 Other | | 0.1214 | | | 10.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48582 ave 48582 max 48582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48582 Ave neighs/atom = 418.81 Neighbor list builds = 40 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 47479 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47479 -129.18075 -129.18075 -11.339108 9.1440878 -13.237553 -29.923858 -129.18075 0 47500 -129.18078 -129.18078 -0.66333205 3.8727754 -6.9355616 1.07279 -129.18078 0 47600 -129.18079 -129.18079 0.063712273 0.11102679 0.10548689 -0.02537686 -129.18079 0 47700 -129.18079 -129.18079 -0.067874314 -0.054118668 -0.094874143 -0.054630132 -129.18079 0 47800 -129.18079 -129.18079 0.00016712383 0.00054745635 0.00055343867 -0.00059952353 -129.18079 0 47870 -129.18079 -129.18079 4.3723817e-05 4.391772e-05 4.2083081e-05 4.517065e-05 -129.18079 0 Loop time of 0.701972 on 1 procs for 391 steps with 116 atoms 83.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.180745055 -129.180787804 -129.180787804 Force two-norm initial, final = 0.0967647 2.73676e-07 Force max component initial, final = 0.0836397 1.26257e-07 Final line search alpha, max atom move = 1 1.26257e-07 Iterations, force evaluations = 391 782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57644 | 0.57644 | 0.57644 | 0.0 | 82.12 Neigh | 0.031519 | 0.031519 | 0.031519 | 0.0 | 4.49 Comm | 0.022267 | 0.022267 | 0.022267 | 0.0 | 3.17 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.01 Modify | 0.00040174 | 0.00040174 | 0.00040174 | 0.0 | 0.06 Other | | 0.07124 | | | 10.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48582 ave 48582 max 48582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48582 Ave neighs/atom = 418.81 Neighbor list builds = 30 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 47870 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47870 -129.18723 -129.18723 -11.662104 9.5965509 -13.803221 -30.779641 -129.18723 0 47900 -129.18727 -129.18727 -0.022889469 -0.22684331 -0.12432113 0.28249603 -129.18727 0 48000 -129.18728 -129.18728 -0.087441349 -0.12920138 0.010410732 -0.1435334 -129.18728 0 48100 -129.18728 -129.18728 -0.0031097981 0.016253598 0.051592417 -0.077175409 -129.18728 0 48200 -129.18728 -129.18728 0.11081014 0.1873468 0.087140809 0.057942797 -129.18728 0 48300 -129.18728 -129.18728 -0.00058713242 -0.0014147327 -0.00043579695 8.9132398e-05 -129.18728 0 48400 -129.18728 -129.18728 4.4442182e-05 3.3167729e-05 0.00018846396 -8.8305143e-05 -129.18728 0 48500 -129.18728 -129.18728 -1.3140796e-07 -1.2635e-06 8.7493727e-08 7.8178239e-07 -129.18728 0 48538 -129.18728 -129.18728 2.2512558e-08 6.4245836e-08 6.0168586e-09 -2.7250222e-09 -129.18728 0 Loop time of 1.57643 on 1 procs for 668 steps with 116 atoms 65.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.187230801 -129.187276122 -129.187276122 Force two-norm initial, final = 0.0998756 1.94899e-10 Force max component initial, final = 0.0860289 1.79558e-10 Final line search alpha, max atom move = 1 1.79558e-10 Iterations, force evaluations = 668 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2368 | 1.2368 | 1.2368 | 0.0 | 78.45 Neigh | 0.043452 | 0.043452 | 0.043452 | 0.0 | 2.76 Comm | 0.096524 | 0.096524 | 0.096524 | 0.0 | 6.12 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.01 Modify | 0.00074649 | 0.00074649 | 0.00074649 | 0.0 | 0.05 Other | | 0.1987 | | | 12.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48582 ave 48582 max 48582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48582 Ave neighs/atom = 418.81 Neighbor list builds = 28 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 48538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48538 -129.19389 -129.19389 -11.957151 10.052327 -14.370599 -31.553179 -129.19389 0 48600 -129.19394 -129.19394 0.84721845 0.76123243 1.6050286 0.17539437 -129.19394 0 48700 -129.19394 -129.19394 0.044381249 0.034626002 0.0118525 0.086665244 -129.19394 0 48800 -129.19394 -129.19394 0.037021976 0.080853464 0.069041274 -0.03882881 -129.19394 0 48900 -129.19394 -129.19394 -0.0771679 0.02115461 -0.042399299 -0.21025901 -129.19394 0 49000 -129.19394 -129.19394 -0.0021536946 0.0015087547 -0.0041383538 -0.0038314848 -129.19394 0 49100 -129.19394 -129.19394 -0.0031230796 0.010920928 -0.0076404347 -0.012649732 -129.19394 0 49200 -129.19394 -129.19394 -0.0011241926 -0.0045047222 7.5522057e-05 0.0010566223 -129.19394 0 49300 -129.19394 -129.19394 -7.7539643e-06 -0.00027186336 -8.9612899e-06 0.00025756275 -129.19394 0 49370 -129.19394 -129.19394 9.776187e-07 7.8077852e-07 7.5124711e-07 1.4008305e-06 -129.19394 0 Loop time of 1.21462 on 1 procs for 832 steps with 116 atoms 96.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.193888617 -129.193936366 -129.193936366 Force two-norm initial, final = 0.102789 4.96712e-09 Force max component initial, final = 0.088188 3.91521e-09 Final line search alpha, max atom move = 1 3.91521e-09 Iterations, force evaluations = 832 1664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0211 | 1.0211 | 1.0211 | 0.0 | 84.07 Neigh | 0.025943 | 0.025943 | 0.025943 | 0.0 | 2.14 Comm | 0.042649 | 0.042649 | 0.042649 | 0.0 | 3.51 Output | 0.00019336 | 0.00019336 | 0.00019336 | 0.0 | 0.02 Modify | 0.00080395 | 0.00080395 | 0.00080395 | 0.0 | 0.07 Other | | 0.1239 | | | 10.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48582 ave 48582 max 48582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48582 Ave neighs/atom = 418.81 Neighbor list builds = 26 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 49370 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49370 -129.2007 -129.2007 -12.220515 10.513608 -14.932039 -32.243114 -129.2007 0 49400 -129.20075 -129.20075 -0.69706962 -1.1117761 -0.53037273 -0.44906 -129.20075 0 49500 -129.20075 -129.20075 -0.11766731 -0.080749597 -0.17589964 -0.096352683 -129.20075 0 49600 -129.20075 -129.20075 -0.0093497707 -0.049002145 -0.096565426 0.11751826 -129.20075 0 49700 -129.20075 -129.20075 -0.00046485792 -0.00076115269 -0.00074590905 0.00011248799 -129.20075 0 49800 -129.20075 -129.20075 -2.8897757e-09 -2.6042833e-07 2.9637081e-07 -4.461181e-08 -129.20075 0 49851 -129.20075 -129.20075 -4.6473115e-08 -1.5359617e-08 -7.6116367e-08 -4.7943362e-08 -129.20075 0 Loop time of 0.859712 on 1 procs for 481 steps with 116 atoms 79.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.200701543 -129.200751535 -129.200751535 Force two-norm initial, final = 0.105495 2.71621e-10 Force max component initial, final = 0.0901132 2.12725e-10 Final line search alpha, max atom move = 1 2.12725e-10 Iterations, force evaluations = 481 962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63531 | 0.63531 | 0.63531 | 0.0 | 73.90 Neigh | 0.11805 | 0.11805 | 0.11805 | 0.0 | 13.73 Comm | 0.037733 | 0.037733 | 0.037733 | 0.0 | 4.39 Output | 0.00013065 | 0.00013065 | 0.00013065 | 0.0 | 0.02 Modify | 0.00048566 | 0.00048566 | 0.00048566 | 0.0 | 0.06 Other | | 0.06801 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48582 ave 48582 max 48582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48582 Ave neighs/atom = 418.81 Neighbor list builds = 38 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 49851 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49851 -129.20765 -129.20765 -12.449481 10.98038 -15.486468 -32.842356 -129.20765 0 49900 -129.2077 -129.2077 -1.8183831 -2.1368757 -1.0662584 -2.2520152 -129.2077 0 50000 -129.2077 -129.2077 0.23760258 0.36483722 0.22925483 0.11871569 -129.2077 0 50100 -129.2077 -129.2077 0.12166272 0.060895451 0.016374853 0.28771785 -129.2077 0 50200 -129.2077 -129.2077 0.099577673 -0.0050875999 0.11209537 0.19172525 -129.2077 0 50300 -129.2077 -129.2077 0.0033026188 0.0084977992 -0.0017048969 0.003114954 -129.2077 0 50400 -129.2077 -129.2077 6.0396326e-05 0.00030652039 -0.00019635758 7.1026174e-05 -129.2077 0 50500 -129.2077 -129.2077 9.0026447e-06 2.5037672e-05 -5.7614377e-06 7.7316999e-06 -129.2077 0 50600 -129.2077 -129.2077 2.1435271e-08 -2.0450017e-07 1.8563647e-07 8.3169509e-08 -129.2077 0 50654 -129.2077 -129.2077 -1.239546e-09 1.3814267e-09 4.5299818e-10 -5.5530629e-09 -129.2077 0 Loop time of 1.20196 on 1 procs for 803 steps with 116 atoms 90.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.207650977 -129.207702989 -129.207702989 Force two-norm initial, final = 0.107978 4.08725e-11 Force max component initial, final = 0.0917848 1.55193e-11 Final line search alpha, max atom move = 1 1.55193e-11 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0182 | 1.0182 | 1.0182 | 0.0 | 84.71 Neigh | 0.031137 | 0.031137 | 0.031137 | 0.0 | 2.59 Comm | 0.040357 | 0.040357 | 0.040357 | 0.0 | 3.36 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.02 Modify | 0.00080943 | 0.00080943 | 0.00080943 | 0.0 | 0.07 Other | | 0.1113 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48534 ave 48534 max 48534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48534 Ave neighs/atom = 418.397 Neighbor list builds = 32 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 50654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50654 -129.21472 -129.21472 -12.641111 11.452617 -16.032632 -33.343317 -129.21472 0 50700 -129.21477 -129.21477 2.2099292 2.8746778 3.3703761 0.3847336 -129.21477 0 50800 -129.21477 -129.21477 -0.026724044 -0.12267678 -0.44494944 0.48745409 -129.21477 0 50900 -129.21477 -129.21477 0.070898403 -0.27418037 0.19215364 0.29472193 -129.21477 0 51000 -129.21477 -129.21477 -0.010208537 -0.011108953 -0.0069552768 -0.012561382 -129.21477 0 51100 -129.21477 -129.21477 0.0021417672 0.0028616902 0.0037609705 -0.00019735923 -129.21477 0 51200 -129.21477 -129.21477 1.8203078e-05 5.0312693e-05 2.5055509e-05 -2.0758969e-05 -129.21477 0 51300 -129.21477 -129.21477 4.3229036e-07 1.7821309e-06 -5.3926388e-06 4.9073789e-06 -129.21477 0 51400 -129.21477 -129.21477 6.743259e-09 4.8267756e-08 1.7434088e-07 -2.0237886e-07 -129.21477 0 51459 -129.21477 -129.21477 6.8072965e-10 3.2225727e-09 1.0012467e-09 -2.1816304e-09 -129.21477 0 Loop time of 1.48199 on 1 procs for 805 steps with 116 atoms 74.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.214716569 -129.214770336 -129.214770336 Force two-norm initial, final = 0.11022 1.33005e-11 Force max component initial, final = 0.0931815 9.00531e-12 Final line search alpha, max atom move = 1 9.00531e-12 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2496 | 1.2496 | 1.2496 | 0.0 | 84.32 Neigh | 0.026258 | 0.026258 | 0.026258 | 0.0 | 1.77 Comm | 0.04079 | 0.04079 | 0.04079 | 0.0 | 2.75 Output | 0.00021219 | 0.00021219 | 0.00021219 | 0.0 | 0.01 Modify | 0.00089884 | 0.00089884 | 0.00089884 | 0.0 | 0.06 Other | | 0.1642 | | | 11.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48534 ave 48534 max 48534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48534 Ave neighs/atom = 418.397 Neighbor list builds = 26 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 51459 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51459 -129.22188 -129.22188 -12.792296 11.930222 -16.56914 -33.737971 -129.22188 0 51500 -129.22193 -129.22193 -0.68722018 -1.154392 -1.4600402 0.55277172 -129.22193 0 51600 -129.22193 -129.22193 0.00043989553 -0.0015873418 -0.0024062565 0.0053132849 -129.22193 0 51700 -129.22193 -129.22193 0.0083220835 0.010946949 0.0061590934 0.0078602078 -129.22193 0 51773 -129.22193 -129.22193 -0.0070337179 -0.0075573958 -0.0059049043 -0.0076388538 -129.22193 0 Loop time of 0.569272 on 1 procs for 314 steps with 116 atoms 79.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.221876107 -129.221931321 -129.221931321 Force two-norm initial, final = 0.112203 4.6508e-05 Force max component initial, final = 0.0942811 2.1347e-05 Final line search alpha, max atom move = 1 2.1347e-05 Iterations, force evaluations = 314 628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46959 | 0.46959 | 0.46959 | 0.0 | 82.49 Neigh | 0.032033 | 0.032033 | 0.032033 | 0.0 | 5.63 Comm | 0.017322 | 0.017322 | 0.017322 | 0.0 | 3.04 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.02 Modify | 0.00030851 | 0.00030851 | 0.00030851 | 0.0 | 0.05 Other | | 0.04992 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48534 ave 48534 max 48534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48534 Ave neighs/atom = 418.397 Neighbor list builds = 32 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 51773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51773 -129.22911 -129.22911 -12.906538 12.405185 -17.099967 -34.024833 -129.22911 0 51800 -129.22916 -129.22916 -0.23454268 -2.7750009 1.980652 0.090720861 -129.22916 0 51900 -129.22916 -129.22916 0.81657063 0.26756786 2.537993 -0.35584902 -129.22916 0 52000 -129.22916 -129.22916 -0.011275686 -0.0051883467 -0.086364825 0.057726115 -129.22916 0 52098 -129.22916 -129.22916 -0.00058994796 -0.00087650157 -0.00037919364 -0.00051414866 -129.22916 0 Loop time of 0.48325 on 1 procs for 325 steps with 116 atoms 96.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.22910525 -129.229161723 -129.229161723 Force two-norm initial, final = 0.113925 4.43369e-06 Force max component initial, final = 0.0950793 2.44915e-06 Final line search alpha, max atom move = 1 2.44915e-06 Iterations, force evaluations = 325 650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38489 | 0.38489 | 0.38489 | 0.0 | 79.65 Neigh | 0.035172 | 0.035172 | 0.035172 | 0.0 | 7.28 Comm | 0.017682 | 0.017682 | 0.017682 | 0.0 | 3.66 Output | 6.3181e-05 | 6.3181e-05 | 6.3181e-05 | 0.0 | 0.01 Modify | 0.00032926 | 0.00032926 | 0.00032926 | 0.0 | 0.07 Other | | 0.04512 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48534 ave 48534 max 48534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48534 Ave neighs/atom = 418.397 Neighbor list builds = 36 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 52098 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52098 -129.23639 -129.23639 -15.960925 11.285288 -17.775159 -41.392903 -129.23639 0 52100 -129.23639 -129.23639 -3.8187535 -4.9058661 -5.0569406 -1.4934539 -129.23639 0 52200 -129.23645 -129.23645 0.55492136 0.30832844 0.71774328 0.63869238 -129.23645 0 52300 -129.23645 -129.23645 -0.081863223 -0.12899434 -0.15415624 0.03756091 -129.23645 0 52400 -129.23645 -129.23645 -0.069483811 0.087593685 -0.15448418 -0.14156093 -129.23645 0 52500 -129.23645 -129.23645 -0.014677813 -0.017165984 -0.012497156 -0.014370299 -129.23645 0 52600 -129.23645 -129.23645 -7.4746876e-05 0.00039947093 -0.0010498355 0.00042612395 -129.23645 0 52700 -129.23645 -129.23645 -0.00011571254 -3.0081473e-05 -0.00018795338 -0.00012910278 -129.23645 0 52800 -129.23645 -129.23645 -3.921687e-06 -3.2532103e-06 -6.3704109e-06 -2.1414399e-06 -129.23645 0 52856 -129.23645 -129.23645 2.8909922e-08 1.2463434e-07 -3.8684491e-08 7.7991359e-10 -129.23645 0 Loop time of 1.77503 on 1 procs for 758 steps with 116 atoms 59.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.236386912 -129.23645054 -129.23645054 Force two-norm initial, final = 0.131573 1.67685e-09 Force max component initial, final = 0.115664 3.8704e-10 Final line search alpha, max atom move = 1 3.8704e-10 Iterations, force evaluations = 758 1516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4955 | 1.4955 | 1.4955 | 0.0 | 84.25 Neigh | 0.031396 | 0.031396 | 0.031396 | 0.0 | 1.77 Comm | 0.066623 | 0.066623 | 0.066623 | 0.0 | 3.75 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.01 Modify | 0.00076628 | 0.00076628 | 0.00076628 | 0.0 | 0.04 Other | | 0.1806 | | | 10.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48534 ave 48534 max 48534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48534 Ave neighs/atom = 418.397 Neighbor list builds = 32 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 52856 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52856 -129.2437 -129.2437 -12.99186 13.408384 -18.121868 -34.262095 -129.2437 0 52900 -129.24376 -129.24376 1.380703 3.9803192 2.4981145 -2.3363247 -129.24376 0 53000 -129.24376 -129.24376 -0.0094117975 0.11609211 0.41101728 -0.55534478 -129.24376 0 53100 -129.24376 -129.24376 -0.028678214 -0.061503207 -0.19686141 0.17232998 -129.24376 0 53200 -129.24376 -129.24376 0.031435928 0.080790603 0.1493724 -0.13585522 -129.24376 0 53300 -129.24376 -129.24376 -0.0020499914 -0.00015390484 -0.0010846116 -0.0049114578 -129.24376 0 53340 -129.24376 -129.24376 -0.00032492589 -0.001545831 0.00048170878 8.9344603e-05 -129.24376 0 Loop time of 1.36774 on 1 procs for 484 steps with 116 atoms 49.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.243704336 -129.243761733 -129.243761733 Force two-norm initial, final = 0.116595 7.93937e-06 Force max component initial, final = 0.0957346 4.31906e-06 Final line search alpha, max atom move = 1 4.31906e-06 Iterations, force evaluations = 484 968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0767 | 1.0767 | 1.0767 | 0.0 | 78.72 Neigh | 0.090421 | 0.090421 | 0.090421 | 0.0 | 6.61 Comm | 0.054705 | 0.054705 | 0.054705 | 0.0 | 4.00 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.01 Modify | 0.00049067 | 0.00049067 | 0.00049067 | 0.0 | 0.04 Other | | 0.1453 | | | 10.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48598 ave 48598 max 48598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48598 Ave neighs/atom = 418.948 Neighbor list builds = 32 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 53340 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53340 -129.251 -129.251 -12.947388 13.90373 -18.602843 -34.143052 -129.251 0 53400 -129.25106 -129.25106 -0.075181678 -0.23294339 0.0966133 -0.089214946 -129.25106 0 53500 -129.25106 -129.25106 -0.11276451 -0.011683163 -0.38477906 0.058168687 -129.25106 0 53600 -129.25106 -129.25106 -0.056949757 -0.001255267 -0.01707933 -0.15251467 -129.25106 0 53700 -129.25106 -129.25106 0.00026413002 0.0002993487 0.00023800523 0.00025503612 -129.25106 0 53786 -129.25106 -129.25106 -0.0002025436 -9.0322628e-05 -0.00033116779 -0.00018614038 -129.25106 0 Loop time of 1.2667 on 1 procs for 446 steps with 116 atoms 49.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.250999708 -129.25105692 -129.25105692 Force two-norm initial, final = 0.117351 1.09894e-06 Force max component initial, final = 0.0953985 9.25295e-07 Final line search alpha, max atom move = 1 9.25295e-07 Iterations, force evaluations = 446 892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0846 | 1.0846 | 1.0846 | 0.0 | 85.63 Neigh | 0.039517 | 0.039517 | 0.039517 | 0.0 | 3.12 Comm | 0.023985 | 0.023985 | 0.023985 | 0.0 | 1.89 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.01 Modify | 0.00044656 | 0.00044656 | 0.00044656 | 0.0 | 0.04 Other | | 0.118 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48598 ave 48598 max 48598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48598 Ave neighs/atom = 418.948 Neighbor list builds = 30 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 53786 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53786 -129.25825 -129.25825 -12.844135 14.405471 -19.066121 -33.871756 -129.25825 0 53800 -129.25829 -129.25829 1.2775559 0.59901971 3.4094391 -0.17579112 -129.25829 0 53900 -129.2583 -129.2583 1.1284567 1.5218065 1.1573201 0.70624344 -129.2583 0 54000 -129.2583 -129.2583 0.16287566 -0.096000264 0.38165661 0.20297062 -129.2583 0 54100 -129.2583 -129.2583 -0.15967888 -0.22750577 -0.15702468 -0.094506183 -129.2583 0 54200 -129.2583 -129.2583 -0.0012934518 0.0077122734 -0.00071356275 -0.010879066 -129.2583 0 54300 -129.2583 -129.2583 0.0039521318 0.0042858636 0.0033891113 0.0041814205 -129.2583 0 54400 -129.2583 -129.2583 0.00022966568 0.00082050502 0.00025693469 -0.00038844266 -129.2583 0 54500 -129.2583 -129.2583 -5.7520816e-05 -6.0356239e-05 -5.7281769e-05 -5.4924441e-05 -129.2583 0 54502 -129.2583 -129.2583 -3.470296e-06 0.0003509802 -0.00037402646 1.2635372e-05 -129.2583 0 Loop time of 2.03823 on 1 procs for 716 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.258246475 -129.258303019 -129.258303019 Force two-norm initial, final = 0.117759 1.45327e-06 Force max component initial, final = 0.094637 1.04501e-06 Final line search alpha, max atom move = 1 1.04501e-06 Iterations, force evaluations = 716 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7381 | 1.7381 | 1.7381 | 0.0 | 85.28 Neigh | 0.061059 | 0.061059 | 0.061059 | 0.0 | 3.00 Comm | 0.076582 | 0.076582 | 0.076582 | 0.0 | 3.76 Output | 0.00023913 | 0.00023913 | 0.00023913 | 0.0 | 0.01 Modify | 0.011971 | 0.011971 | 0.011971 | 0.0 | 0.59 Other | | 0.1503 | | | 7.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48598 ave 48598 max 48598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48598 Ave neighs/atom = 418.948 Neighbor list builds = 34 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 54502 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54502 -129.26541 -129.26541 -12.678611 14.908821 -19.507339 -33.437316 -129.26541 0 54600 -129.26546 -129.26546 -0.080221367 -0.10816142 -0.10902225 -0.023480426 -129.26546 0 54700 -129.26546 -129.26546 0.0025120383 -0.011651128 0.034165631 -0.014978389 -129.26546 0 54800 -129.26546 -129.26546 0.021794722 0.017917119 0.041795695 0.0056713531 -129.26546 0 54900 -129.26546 -129.26546 -0.00014450814 0.0002346761 -0.00079849595 0.00013029544 -129.26546 0 54919 -129.26546 -129.26546 0.0063021109 0.0046941923 0.0078061128 0.0064060277 -129.26546 0 Loop time of 0.638243 on 1 procs for 417 steps with 116 atoms 93.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.265409221 -129.265464572 -129.265464572 Force two-norm initial, final = 0.117795 3.11512e-05 Force max component initial, final = 0.0934199 2.18091e-05 Final line search alpha, max atom move = 1 2.18091e-05 Iterations, force evaluations = 417 834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52873 | 0.52873 | 0.52873 | 0.0 | 82.84 Neigh | 0.024616 | 0.024616 | 0.024616 | 0.0 | 3.86 Comm | 0.023167 | 0.023167 | 0.023167 | 0.0 | 3.63 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.01 Modify | 0.00040412 | 0.00040412 | 0.00040412 | 0.0 | 0.06 Other | | 0.06124 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48614 ave 48614 max 48614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48614 Ave neighs/atom = 419.086 Neighbor list builds = 26 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 54919 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54919 -129.27245 -129.27245 -12.440865 15.417717 -19.916548 -32.823764 -129.27245 0 55000 -129.2725 -129.2725 0.28428112 -0.25402019 0.65049919 0.45636437 -129.2725 0 55100 -129.2725 -129.2725 0.13688098 0.25125159 0.27910965 -0.11971828 -129.2725 0 55200 -129.2725 -129.2725 0.082689497 0.13627658 -0.047902708 0.15969462 -129.2725 0 55300 -129.2725 -129.2725 0.00042456223 -0.0093565241 0.014382905 -0.0037526943 -129.2725 0 55400 -129.2725 -129.2725 8.9845016e-05 0.0017193674 -0.00054826579 -0.00090156652 -129.2725 0 55500 -129.2725 -129.2725 -1.270218e-05 -1.6256393e-05 -1.1118535e-05 -1.0731612e-05 -129.2725 0 55505 -129.2725 -129.2725 -6.4902508e-06 -6.5792983e-06 -2.8275335e-06 -1.0063921e-05 -129.2725 0 Loop time of 1.07797 on 1 procs for 586 steps with 116 atoms 74.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.272450105 -129.272503719 -129.272503719 Force two-norm initial, final = 0.117425 5.6828e-08 Force max component initial, final = 0.0917025 2.81167e-08 Final line search alpha, max atom move = 1 2.81167e-08 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89046 | 0.89046 | 0.89046 | 0.0 | 82.60 Neigh | 0.052146 | 0.052146 | 0.052146 | 0.0 | 4.84 Comm | 0.038092 | 0.038092 | 0.038092 | 0.0 | 3.53 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.01 Modify | 0.00056744 | 0.00056744 | 0.00056744 | 0.0 | 0.05 Other | | 0.09656 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48614 ave 48614 max 48614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48614 Ave neighs/atom = 419.086 Neighbor list builds = 26 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 55505 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55505 -129.27933 -129.27933 -12.145677 15.917979 -20.315249 -32.039762 -129.27933 0 55600 -129.27938 -129.27938 -0.63812783 -0.68869265 0.69702696 -1.9227178 -129.27938 0 55700 -129.27938 -129.27938 -0.11602646 -0.26314808 0.027492868 -0.11242415 -129.27938 0 55800 -129.27938 -129.27938 -0.014859372 -0.12548666 -0.017119633 0.098028181 -129.27938 0 55900 -129.27938 -129.27938 -0.024651991 -0.033661819 -0.022891984 -0.017402171 -129.27938 0 56000 -129.27938 -129.27938 1.5025329e-05 9.6652439e-05 0.00025552066 -0.00030709711 -129.27938 0 56044 -129.27938 -129.27938 -0.00064966582 -0.0011414922 -0.000648689 -0.00015881626 -129.27938 0 Loop time of 0.954268 on 1 procs for 539 steps with 116 atoms 81.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.279328864 -129.279380215 -129.279380215 Force two-norm initial, final = 0.116701 3.7363e-06 Force max component initial, final = 0.0895091 3.18875e-06 Final line search alpha, max atom move = 1 3.18875e-06 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71821 | 0.71821 | 0.71821 | 0.0 | 75.26 Neigh | 0.093624 | 0.093624 | 0.093624 | 0.0 | 9.81 Comm | 0.038477 | 0.038477 | 0.038477 | 0.0 | 4.03 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.02 Modify | 0.00052571 | 0.00052571 | 0.00052571 | 0.0 | 0.06 Other | | 0.1033 | | | 10.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48598 ave 48598 max 48598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48598 Ave neighs/atom = 418.948 Neighbor list builds = 54 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 56044 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56044 -129.286 -129.286 -11.770981 16.420857 -20.677577 -31.056222 -129.286 0 56100 -129.28605 -129.28605 -0.1127482 0.088222257 -0.14561377 -0.2808531 -129.28605 0 56200 -129.28605 -129.28605 -0.0094002606 -0.021041459 0.03382824 -0.040987563 -129.28605 0 56300 -129.28605 -129.28605 0.023355331 0.027481181 0.048054829 -0.0054700174 -129.28605 0 56400 -129.28605 -129.28605 -0.0084857215 -0.070732995 0.0262768 0.01899903 -129.28605 0 56500 -129.28605 -129.28605 -4.4092938e-06 1.3619851e-05 -3.6441196e-05 9.5934631e-06 -129.28605 0 56600 -129.28605 -129.28605 -8.2210173e-07 1.6933372e-05 -1.5405631e-05 -3.9940463e-06 -129.28605 0 56700 -129.28605 -129.28605 -1.6038351e-07 4.7941967e-07 -4.0624574e-07 -5.5432448e-07 -129.28605 0 56779 -129.28605 -129.28605 -5.1461315e-09 -3.6257337e-09 -5.3744194e-09 -6.4382415e-09 -129.28605 0 Loop time of 1.2386 on 1 procs for 735 steps with 116 atoms 83.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.286002925 -129.286051471 -129.286051471 Force two-norm initial, final = 0.115555 3.16435e-11 Force max component initial, final = 0.0867585 1.7986e-11 Final line search alpha, max atom move = 1 1.7986e-11 Iterations, force evaluations = 735 1470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0249 | 1.0249 | 1.0249 | 0.0 | 82.75 Neigh | 0.042099 | 0.042099 | 0.042099 | 0.0 | 3.40 Comm | 0.038343 | 0.038343 | 0.038343 | 0.0 | 3.10 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.01 Modify | 0.00074363 | 0.00074363 | 0.00074363 | 0.0 | 0.06 Other | | 0.1323 | | | 10.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48606 ave 48606 max 48606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48606 Ave neighs/atom = 419.017 Neighbor list builds = 32 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 56779 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56779 -129.29243 -129.29243 -12.069927 15.159154 -21.385703 -29.983233 -129.29243 0 56800 -129.29247 -129.29247 -5.7973284 -1.058589 0.95797904 -17.291375 -129.29247 0 56900 -129.29248 -129.29248 -0.10706639 0.47600582 -0.51165073 -0.28555426 -129.29248 0 57000 -129.29248 -129.29248 0.098557228 0.029867072 0.13980379 0.12600083 -129.29248 0 57100 -129.29248 -129.29248 0.039164539 0.10145473 -0.0063070222 0.022345906 -129.29248 0 57200 -129.29248 -129.29248 -0.00042533251 0.00053383452 -0.000788243 -0.001021589 -129.29248 0 57300 -129.29248 -129.29248 -3.0373916e-06 -5.6385195e-06 -5.2431864e-06 1.7695311e-06 -129.29248 0 57365 -129.29248 -129.29248 7.0862979e-07 -4.3536632e-06 2.8888138e-07 6.1906712e-06 -129.29248 0 Loop time of 1.60431 on 1 procs for 586 steps with 116 atoms 57.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.292432653 -129.292478064 -129.292478064 Force two-norm initial, final = 0.112859 2.12655e-08 Force max component initial, final = 0.0837583 1.72938e-08 Final line search alpha, max atom move = 1 1.72938e-08 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3178 | 1.3178 | 1.3178 | 0.0 | 82.14 Neigh | 0.04631 | 0.04631 | 0.04631 | 0.0 | 2.89 Comm | 0.06662 | 0.06662 | 0.06662 | 0.0 | 4.15 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.01 Modify | 0.00066066 | 0.00066066 | 0.00066066 | 0.0 | 0.04 Other | | 0.1728 | | | 10.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48606 ave 48606 max 48606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48606 Ave neighs/atom = 419.017 Neighbor list builds = 46 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 57365 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57365 -129.29857 -129.29857 -10.790169 17.407886 -21.306332 -28.47206 -129.29857 0 57400 -129.29861 -129.29861 0.2192208 -0.30812302 1.6928716 -0.72708621 -129.29861 0 57500 -129.29861 -129.29861 0.027630998 0.022878152 0.04206706 0.017947783 -129.29861 0 57600 -129.29861 -129.29861 0.083346469 0.12813497 0.055313447 0.066590988 -129.29861 0 57700 -129.29861 -129.29861 0.0014511263 0.0012766672 0.0022298967 0.00084681513 -129.29861 0 57800 -129.29861 -129.29861 -0.00023478003 -0.00015017846 -0.00037110686 -0.00018305476 -129.29861 0 57900 -129.29861 -129.29861 3.6799837e-09 -8.0650362e-08 5.9140696e-08 3.2549617e-08 -129.29861 0 57923 -129.29861 -129.29861 2.0760338e-08 1.6002402e-08 2.3065124e-08 2.3213488e-08 -129.29861 0 Loop time of 1.39252 on 1 procs for 558 steps with 116 atoms 61.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.298569778 -129.298611225 -129.298611225 Force two-norm initial, final = 0.11206 1.43482e-10 Force max component initial, final = 0.0795342 6.48455e-11 Final line search alpha, max atom move = 1 6.48455e-11 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1773 | 1.1773 | 1.1773 | 0.0 | 84.54 Neigh | 0.050975 | 0.050975 | 0.050975 | 0.0 | 3.66 Comm | 0.044743 | 0.044743 | 0.044743 | 0.0 | 3.21 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.01 Modify | 0.00063252 | 0.00063252 | 0.00063252 | 0.0 | 0.05 Other | | 0.1188 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48606 ave 48606 max 48606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48606 Ave neighs/atom = 419.017 Neighbor list builds = 30 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 57923 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57923 -129.30436 -129.30436 -10.172243 17.897927 -21.562784 -26.851873 -129.30436 0 58000 -129.3044 -129.3044 0.13955714 0.35615418 0.0089587144 0.053558523 -129.3044 0 58100 -129.3044 -129.3044 0.13964518 0.11482612 0.40520039 -0.10109095 -129.3044 0 58200 -129.3044 -129.3044 -0.067191555 0.007202441 -0.11852764 -0.090249464 -129.3044 0 58300 -129.3044 -129.3044 -0.17151934 -0.39987773 -0.074075756 -0.040604533 -129.3044 0 58327 -129.3044 -129.3044 -0.0026066125 -0.01321711 0.010177283 -0.0047800111 -129.3044 0 Loop time of 1.04262 on 1 procs for 404 steps with 116 atoms 61.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.304361333 -129.304398584 -129.304398584 Force two-norm initial, final = 0.109739 5.70384e-05 Force max component initial, final = 0.0750062 3.69172e-05 Final line search alpha, max atom move = 1 3.69172e-05 Iterations, force evaluations = 404 808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88047 | 0.88047 | 0.88047 | 0.0 | 84.45 Neigh | 0.019069 | 0.019069 | 0.019069 | 0.0 | 1.83 Comm | 0.023928 | 0.023928 | 0.023928 | 0.0 | 2.29 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.01 Modify | 0.00046921 | 0.00046921 | 0.00046921 | 0.0 | 0.05 Other | | 0.1186 | | | 11.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48606 ave 48606 max 48606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48606 Ave neighs/atom = 419.017 Neighbor list builds = 18 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 58327 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58327 -129.30976 -129.30976 -9.4700322 18.365308 -21.767696 -25.007709 -129.30976 0 58400 -129.30979 -129.30979 0.50359914 -0.071522784 0.69382068 0.88849953 -129.30979 0 58500 -129.30979 -129.30979 0.044370376 0.083408472 -0.076729502 0.12643216 -129.30979 0 58600 -129.30979 -129.30979 0.013778426 -0.020426332 -0.082472268 0.14423388 -129.30979 0 58700 -129.30979 -129.30979 0.055862157 0.021021731 0.30257632 -0.15601158 -129.30979 0 58800 -129.30979 -129.30979 -2.5557946e-05 6.746356e-05 -0.00011651023 -2.7627165e-05 -129.30979 0 58900 -129.30979 -129.30979 -1.3654669e-07 6.7509359e-07 9.2922734e-07 -2.013961e-06 -129.30979 0 59000 -129.30979 -129.30979 -8.7564348e-10 -1.5396852e-09 -5.7148875e-09 4.6276423e-09 -129.30979 0 59100 -129.30979 -129.30979 -5.6614265e-10 -6.3212065e-09 3.9358735e-10 4.2291912e-09 -129.30979 0 59141 -129.30979 -129.30979 1.1516126e-11 7.2244042e-10 -4.5450356e-10 -2.3338849e-10 -129.30979 0 Loop time of 1.97657 on 1 procs for 814 steps with 116 atoms 58.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.309756875 -129.309789665 -129.309789665 Force two-norm initial, final = 0.107049 3.92344e-12 Force max component initial, final = 0.0698529 2.01782e-12 Final line search alpha, max atom move = 1 2.01782e-12 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6851 | 1.6851 | 1.6851 | 0.0 | 85.25 Neigh | 0.019124 | 0.019124 | 0.019124 | 0.0 | 0.97 Comm | 0.083049 | 0.083049 | 0.083049 | 0.0 | 4.20 Output | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 0.01 Modify | 0.00089931 | 0.00089931 | 0.00089931 | 0.0 | 0.05 Other | | 0.1882 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48606 ave 48606 max 48606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48606 Ave neighs/atom = 419.017 Neighbor list builds = 20 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 59141 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59141 -129.3147 -129.3147 -8.6738377 18.847522 -21.94939 -22.919645 -129.3147 0 59200 -129.31473 -129.31473 -0.95553442 -1.1256501 -0.57840821 -1.162545 -129.31473 0 59300 -129.31473 -129.31473 -0.08829788 -0.33202457 0.25206796 -0.18493702 -129.31473 0 59400 -129.31473 -129.31473 0.0018655679 -0.05285919 -0.052255918 0.11071181 -129.31473 0 59500 -129.31473 -129.31473 0.0029077172 -0.058331137 -0.017790505 0.084844794 -129.31473 0 59600 -129.31473 -129.31473 0.00030855582 0.00043054822 0.00016762114 0.00032749808 -129.31473 0 59700 -129.31473 -129.31473 8.5671323e-06 1.4582891e-05 2.1258816e-06 8.9926243e-06 -129.31473 0 59800 -129.31473 -129.31473 8.0038955e-08 4.1481436e-08 1.0881145e-07 8.9823976e-08 -129.31473 0 59888 -129.31473 -129.31473 -1.6698931e-09 -1.5312143e-09 -2.7969905e-09 -6.8147442e-10 -129.31473 0 Loop time of 1.35725 on 1 procs for 747 steps with 116 atoms 75.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.314704697 -129.314732691 -129.314732691 Force two-norm initial, final = 0.104117 1.42702e-11 Force max component initial, final = 0.0640188 7.8126e-12 Final line search alpha, max atom move = 1 7.8126e-12 Iterations, force evaluations = 747 1494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1237 | 1.1237 | 1.1237 | 0.0 | 82.79 Neigh | 0.033458 | 0.033458 | 0.033458 | 0.0 | 2.47 Comm | 0.037603 | 0.037603 | 0.037603 | 0.0 | 2.77 Output | 0.00018883 | 0.00018883 | 0.00018883 | 0.0 | 0.01 Modify | 0.00070095 | 0.00070095 | 0.00070095 | 0.0 | 0.05 Other | | 0.1616 | | | 11.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48606 ave 48606 max 48606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48606 Ave neighs/atom = 419.017 Neighbor list builds = 18 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 59888 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59888 -129.31915 -129.31915 -7.789696 19.301186 -22.073723 -20.59655 -129.31915 0 59900 -129.31917 -129.31917 -4.4241098 -6.3173995 -5.3493248 -1.605605 -129.31917 0 60000 -129.31917 -129.31917 0.17700583 0.4126845 0.11193981 0.0063931926 -129.31917 0 60100 -129.31917 -129.31917 0.20809549 0.43021753 0.095447309 0.09862163 -129.31917 0 60200 -129.31917 -129.31917 -0.020654306 0.064376577 0.075090213 -0.20142971 -129.31917 0 60300 -129.31918 -129.31918 -0.010922893 -0.0072588684 -0.0096773664 -0.015832443 -129.31918 0 60400 -129.31918 -129.31918 7.4785896e-05 2.7635683e-05 0.00015840556 3.8316445e-05 -129.31918 0 60500 -129.31918 -129.31918 1.7996044e-05 6.8372607e-05 -5.3948189e-05 3.9563715e-05 -129.31918 0 60600 -129.31918 -129.31918 -3.9491835e-08 3.5543359e-07 3.1101825e-07 -7.8492735e-07 -129.31918 0 60673 -129.31918 -129.31918 1.8376676e-09 2.557329e-09 1.6164744e-09 1.3391995e-09 -129.31918 0 Loop time of 1.20182 on 1 procs for 785 steps with 116 atoms 87.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.319151836 -129.319175008 -129.319175008 Force two-norm initial, final = 0.100937 9.4615e-12 Force max component initial, final = 0.0616545 7.14246e-12 Final line search alpha, max atom move = 1 7.14246e-12 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0415 | 1.0415 | 1.0415 | 0.0 | 86.66 Neigh | 0.010813 | 0.010813 | 0.010813 | 0.0 | 0.90 Comm | 0.038338 | 0.038338 | 0.038338 | 0.0 | 3.19 Output | 0.00021601 | 0.00021601 | 0.00021601 | 0.0 | 0.02 Modify | 0.00075269 | 0.00075269 | 0.00075269 | 0.0 | 0.06 Other | | 0.1102 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48606 ave 48606 max 48606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48606 Ave neighs/atom = 419.017 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 60673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60673 -129.32305 -129.32305 -6.8143663 19.736327 -22.148442 -18.030984 -129.32305 0 60700 -129.32306 -129.32306 1.0409662 -0.9028824 2.5729183 1.4528629 -129.32306 0 60800 -129.32306 -129.32306 0.048927706 0.047995252 0.053989305 0.044798562 -129.32306 0 60900 -129.32306 -129.32306 -0.0032183209 -0.011958864 -0.0024275086 0.0047314096 -129.32306 0 61000 -129.32306 -129.32306 -0.0031466061 -0.0098147767 0.0057472804 -0.005372322 -129.32306 0 61100 -129.32306 -129.32306 6.3430258e-05 3.4006619e-05 0.00078606759 -0.00062978343 -129.32306 0 61200 -129.32306 -129.32306 4.7608024e-07 -8.9213765e-07 1.9386517e-06 3.8172669e-07 -129.32306 0 61210 -129.32306 -129.32306 6.304574e-08 3.4169234e-07 -2.9318328e-07 1.4062816e-07 -129.32306 0 Loop time of 0.924888 on 1 procs for 537 steps with 116 atoms 83.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.323045137 -129.323063562 -129.323063562 Force two-norm initial, final = 0.0976388 1.3333e-09 Force max component initial, final = 0.0618619 9.54307e-10 Final line search alpha, max atom move = 1 9.54307e-10 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76431 | 0.76431 | 0.76431 | 0.0 | 82.64 Neigh | 0.009228 | 0.009228 | 0.009228 | 0.0 | 1.00 Comm | 0.027861 | 0.027861 | 0.027861 | 0.0 | 3.01 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.02 Modify | 0.00056529 | 0.00056529 | 0.00056529 | 0.0 | 0.06 Other | | 0.1228 | | | 13.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48606 ave 48606 max 48606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48606 Ave neighs/atom = 419.017 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 61210 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61210 -129.32633 -129.32633 -5.7480186 20.149267 -22.17111 -15.222212 -129.32633 0 61300 -129.32634 -129.32634 -0.10943971 -0.3829946 -0.46276906 0.51744452 -129.32634 0 61400 -129.32635 -129.32635 -0.09556443 0.54515044 -0.18529554 -0.64654819 -129.32635 0 61500 -129.32635 -129.32635 0.077703555 -0.01960846 0.12725987 0.12545925 -129.32635 0 61600 -129.32635 -129.32635 0.0012449221 -0.032795963 0.021002312 0.015528417 -129.32635 0 61700 -129.32635 -129.32635 0.00018014099 0.0011216078 -0.0030532344 0.0024720495 -129.32635 0 61800 -129.32635 -129.32635 4.8861753e-06 4.4154245e-06 0.00011994794 -0.00010970484 -129.32635 0 61869 -129.32635 -129.32635 -1.9857444e-06 -2.5201955e-06 -1.5015026e-06 -1.9355349e-06 -129.32635 0 Loop time of 1.703 on 1 procs for 659 steps with 116 atoms 56.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.326331531 -129.326345466 -129.326345466 Force two-norm initial, final = 0.0943561 9.8555e-09 Force max component initial, final = 0.0619241 7.0385e-09 Final line search alpha, max atom move = 1 7.0385e-09 Iterations, force evaluations = 659 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.459 | 1.459 | 1.459 | 0.0 | 85.67 Neigh | 0.0093031 | 0.0093031 | 0.0093031 | 0.0 | 0.55 Comm | 0.051447 | 0.051447 | 0.051447 | 0.0 | 3.02 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.01 Modify | 0.00076127 | 0.00076127 | 0.00076127 | 0.0 | 0.04 Other | | 0.1823 | | | 10.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48606 ave 48606 max 48606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48606 Ave neighs/atom = 419.017 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 61869 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61869 -129.32896 -129.32896 -4.5918383 20.536067 -22.139613 -12.171969 -129.32896 0 61900 -129.32897 -129.32897 -0.4250731 0.053093873 -1.5445062 0.21619301 -129.32897 0 62000 -129.32897 -129.32897 0.092264298 0.082184321 0.1061538 0.088454774 -129.32897 0 62100 -129.32897 -129.32897 0.13323199 0.13969047 0.12823882 0.13176668 -129.32897 0 62200 -129.32897 -129.32897 0.0068951329 0.01697638 0.0021239657 0.0015850527 -129.32897 0 62300 -129.32897 -129.32897 7.0013645e-05 0.00069850136 -0.00091927113 0.0004308107 -129.32897 0 62323 -129.32897 -129.32897 0.00015878241 0.00023608746 0.00017331126 6.6948506e-05 -129.32897 0 Loop time of 0.925673 on 1 procs for 454 steps with 116 atoms 67.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.328958723 -129.328968628 -129.328968628 Force two-norm initial, final = 0.0912639 9.89597e-07 Force max component initial, final = 0.0618352 6.59346e-07 Final line search alpha, max atom move = 1 6.59346e-07 Iterations, force evaluations = 454 908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77621 | 0.77621 | 0.77621 | 0.0 | 83.85 Neigh | 0.010534 | 0.010534 | 0.010534 | 0.0 | 1.14 Comm | 0.04774 | 0.04774 | 0.04774 | 0.0 | 5.16 Output | 0.00012875 | 0.00012875 | 0.00012875 | 0.0 | 0.01 Modify | 0.00045252 | 0.00045252 | 0.00045252 | 0.0 | 0.05 Other | | 0.09061 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48606 ave 48606 max 48606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48606 Ave neighs/atom = 419.017 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 62323 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62323 -129.33088 -129.33088 -3.3479618 20.892829 -22.05206 -8.8846541 -129.33088 0 62400 -129.33088 -129.33088 0.0096201564 0.17856103 -0.058602927 -0.091097634 -129.33088 0 62500 -129.33088 -129.33088 -0.0020810533 -0.0033195351 -0.021660256 0.018736631 -129.33088 0 62600 -129.33088 -129.33088 -0.021109988 -0.046717939 0.00056189619 -0.017173921 -129.33088 0 62700 -129.33088 -129.33088 0.00049051654 0.0036595732 -0.0013392718 -0.00084875182 -129.33088 0 62800 -129.33088 -129.33088 8.1560105e-05 9.1783809e-05 6.054378e-05 9.2352725e-05 -129.33088 0 62900 -129.33088 -129.33088 9.4147907e-09 1.6172608e-09 -8.4590036e-09 3.5086115e-08 -129.33088 0 63000 -129.33088 -129.33088 1.6485914e-09 8.3121803e-10 3.5247539e-09 5.8980238e-10 -129.33088 0 63019 -129.33088 -129.33088 -1.9214084e-10 -1.4936369e-10 1.2174076e-10 -5.4879958e-10 -129.33088 0 Loop time of 1.04311 on 1 procs for 696 steps with 116 atoms 90.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.330875886 -129.330882445 -129.330882445 Force two-norm initial, final = 0.088578 2.56035e-12 Force max component initial, final = 0.0615899 1.53276e-12 Final line search alpha, max atom move = 1 1.53276e-12 Iterations, force evaluations = 696 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85207 | 0.85207 | 0.85207 | 0.0 | 81.69 Neigh | 0.02195 | 0.02195 | 0.02195 | 0.0 | 2.10 Comm | 0.048981 | 0.048981 | 0.048981 | 0.0 | 4.70 Output | 0.00016928 | 0.00016928 | 0.00016928 | 0.0 | 0.02 Modify | 0.00068116 | 0.00068116 | 0.00068116 | 0.0 | 0.07 Other | | 0.1193 | | | 11.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48606 ave 48606 max 48606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48606 Ave neighs/atom = 419.017 Neighbor list builds = 10 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 63019 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63019 -129.33203 -129.33203 -2.0203765 21.21453 -21.907732 -5.3679279 -129.33203 0 63100 -129.33204 -129.33204 -0.13450059 -0.20370725 -0.14445458 -0.055339935 -129.33204 0 63200 -129.33204 -129.33204 0.032145708 0.13052297 -0.012171664 -0.021914182 -129.33204 0 63300 -129.33204 -129.33204 -0.019747884 -0.045744403 0.0061360965 -0.019635347 -129.33204 0 63400 -129.33204 -129.33204 -0.0013330887 6.2418704e-05 -0.0026997866 -0.0013618981 -129.33204 0 63500 -129.33204 -129.33204 -2.3718177e-06 2.1989642e-05 -2.1996891e-05 -7.1082039e-06 -129.33204 0 63508 -129.33204 -129.33204 -6.2430953e-07 9.0481581e-06 1.3229445e-05 -2.4150531e-05 -129.33204 0 Loop time of 1.18642 on 1 procs for 489 steps with 116 atoms 55.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.332034414 -129.332038545 -129.332038545 Force two-norm initial, final = 0.0865494 9.34534e-08 Force max component initial, final = 0.0611863 6.74503e-08 Final line search alpha, max atom move = 1 6.74503e-08 Iterations, force evaluations = 489 978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96862 | 0.96862 | 0.96862 | 0.0 | 81.64 Neigh | 0.0051179 | 0.0051179 | 0.0051179 | 0.0 | 0.43 Comm | 0.052621 | 0.052621 | 0.052621 | 0.0 | 4.44 Output | 0.00012136 | 0.00012136 | 0.00012136 | 0.0 | 0.01 Modify | 0.00053239 | 0.00053239 | 0.00053239 | 0.0 | 0.04 Other | | 0.1594 | | | 13.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48603 ave 48603 max 48603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48603 Ave neighs/atom = 418.991 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 63508 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63508 -129.33239 -129.33239 -0.6133797 21.497511 -21.70541 -1.6322405 -129.33239 0 63600 -129.33239 -129.33239 0.00079046997 -0.087063514 0.080594896 0.0088400288 -129.33239 0 63700 -129.33239 -129.33239 -0.01491539 -0.020103196 -0.0048214179 -0.019821557 -129.33239 0 63800 -129.33239 -129.33239 0.0012201311 0.00028266054 0.0041361313 -0.00075839869 -129.33239 0 63900 -129.33239 -129.33239 5.9494507e-06 -7.258854e-05 0.00083708305 -0.00074664616 -129.33239 0 64000 -129.33239 -129.33239 9.0099648e-06 7.3005064e-06 1.0164736e-05 9.5646521e-06 -129.33239 0 64100 -129.33239 -129.33239 2.6389218e-10 -7.8757434e-10 -1.4561292e-09 3.0353801e-09 -129.33239 0 64108 -129.33239 -129.33239 1.5349236e-09 3.9056313e-11 6.6343486e-09 -2.068634e-09 -129.33239 0 Loop time of 1.76073 on 1 procs for 600 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.332388702 -129.332391562 -129.332391562 Force two-norm initial, final = 0.0854493 2.37643e-11 Force max component initial, final = 0.0606209 1.85298e-11 Final line search alpha, max atom move = 1 1.85298e-11 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5149 | 1.5149 | 1.5149 | 0.0 | 86.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060149 | 0.060149 | 0.060149 | 0.0 | 3.42 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.01 Modify | 0.00067186 | 0.00067186 | 0.00067186 | 0.0 | 0.04 Other | | 0.1849 | | | 10.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48603 ave 48603 max 48603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48603 Ave neighs/atom = 418.991 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 64108 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64108 -129.33197 -129.33197 0.73233129 -21.492611 21.744152 1.9454524 -129.33197 0 64200 -129.33198 -129.33198 -0.00093762776 0.0069813333 -0.0047785259 -0.0050156907 -129.33198 0 64300 -129.33198 -129.33198 0.00033711465 0.000311635 0.00045824401 0.00024146495 -129.33198 0 64400 -129.33198 -129.33198 -4.1222139e-07 -9.375134e-06 7.8544161e-06 2.8405372e-07 -129.33198 0 64441 -129.33198 -129.33198 -6.5746449e-06 -1.057922e-05 -1.8746876e-06 -7.2700269e-06 -129.33198 0 Loop time of 0.938335 on 1 procs for 333 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.331974247 -129.33197716 -129.33197716 Force two-norm initial, final = 0.0855701 3.63068e-08 Force max component initial, final = 0.060729 2.9548e-08 Final line search alpha, max atom move = 1 2.9548e-08 Iterations, force evaluations = 333 666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78855 | 0.78855 | 0.78855 | 0.0 | 84.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017032 | 0.017032 | 0.017032 | 0.0 | 1.82 Output | 7.2718e-05 | 7.2718e-05 | 7.2718e-05 | 0.0 | 0.01 Modify | 0.00035906 | 0.00035906 | 0.00035906 | 0.0 | 0.04 Other | | 0.1323 | | | 14.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48603 ave 48603 max 48603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48603 Ave neighs/atom = 418.991 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 64441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64441 -129.33076 -129.33076 2.1376372 -21.241965 21.980728 5.6741487 -129.33076 0 64500 -129.33076 -129.33076 0.19350512 0.10425384 0.32175308 0.15450844 -129.33076 0 64600 -129.33076 -129.33076 -0.033408462 -0.023733384 -0.033991398 -0.042500605 -129.33076 0 64660 -129.33076 -129.33076 -0.0011276054 -0.0017155119 -0.00072906507 -0.00093823927 -129.33076 0 Loop time of 0.336941 on 1 procs for 219 steps with 116 atoms 90.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.330759282 -129.330763572 -129.330763572 Force two-norm initial, final = 0.0869055 6.31048e-06 Force max component initial, final = 0.0613898 4.79149e-06 Final line search alpha, max atom move = 1 4.79149e-06 Iterations, force evaluations = 219 438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.276 | 0.276 | 0.276 | 0.0 | 81.91 Neigh | 0.005512 | 0.005512 | 0.005512 | 0.0 | 1.64 Comm | 0.023261 | 0.023261 | 0.023261 | 0.0 | 6.90 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.01 Modify | 0.00021935 | 0.00021935 | 0.00021935 | 0.0 | 0.07 Other | | 0.0319 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48603 ave 48603 max 48603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48603 Ave neighs/atom = 418.991 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 64660 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64660 -129.32879 -129.32879 3.4659317 -20.951063 22.15716 9.1916983 -129.32879 0 64700 -129.3288 -129.3288 0.024497266 -0.12612609 0.18995268 0.0096652141 -129.3288 0 64800 -129.3288 -129.3288 -0.0023097248 -0.010754585 -0.0072581842 0.011083595 -129.3288 0 64900 -129.3288 -129.3288 1.7656431e-07 3.2143944e-06 2.9789257e-06 -5.6636271e-06 -129.3288 0 64981 -129.3288 -129.3288 1.1036413e-07 9.0069223e-08 4.4367902e-08 1.9665527e-07 -129.3288 0 Loop time of 0.616023 on 1 procs for 321 steps with 116 atoms 72.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.328789593 -129.328796406 -129.328796406 Force two-norm initial, final = 0.0891447 6.94334e-10 Force max component initial, final = 0.0618829 5.49238e-10 Final line search alpha, max atom move = 1 5.49238e-10 Iterations, force evaluations = 321 642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53165 | 0.53165 | 0.53165 | 0.0 | 86.30 Neigh | 0.004801 | 0.004801 | 0.004801 | 0.0 | 0.78 Comm | 0.016126 | 0.016126 | 0.016126 | 0.0 | 2.62 Output | 6.3181e-05 | 6.3181e-05 | 6.3181e-05 | 0.0 | 0.01 Modify | 0.00030589 | 0.00030589 | 0.00030589 | 0.0 | 0.05 Other | | 0.06307 | | | 10.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48603 ave 48603 max 48603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48603 Ave neighs/atom = 418.991 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 64981 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64981 -129.32611 -129.32611 4.7151175 -20.61893 22.275794 12.488488 -129.32611 0 65000 -129.32612 -129.32612 -0.37883992 0.13720239 -0.44929454 -0.82442761 -129.32612 0 65100 -129.32612 -129.32612 0.24851382 0.23838987 0.54600313 -0.038851551 -129.32612 0 65200 -129.32612 -129.32612 0.027038841 -0.10877376 0.14902552 0.040864758 -129.32612 0 65300 -129.32612 -129.32612 -0.2440886 -0.26537418 -0.37025249 -0.096639115 -129.32612 0 65400 -129.32612 -129.32612 0.026391885 0.049911505 0.0064371077 0.022827041 -129.32612 0 65500 -129.32612 -129.32612 3.2029957e-07 -8.6089064e-07 -2.0629287e-06 3.884718e-06 -129.32612 0 65600 -129.32612 -129.32612 6.3957075e-09 -4.2440879e-09 1.5991993e-09 2.1832011e-08 -129.32612 0 65649 -129.32612 -129.32612 5.710206e-09 -6.9856814e-08 -7.3125094e-09 9.4299941e-08 -129.32612 0 Loop time of 1.99487 on 1 procs for 668 steps with 116 atoms 51.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.326113976 -129.326124212 -129.326124212 Force two-norm initial, final = 0.0920155 3.30642e-10 Force max component initial, final = 0.0622148 2.63372e-10 Final line search alpha, max atom move = 1 2.63372e-10 Iterations, force evaluations = 668 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7341 | 1.7341 | 1.7341 | 0.0 | 86.93 Neigh | 0.041546 | 0.041546 | 0.041546 | 0.0 | 2.08 Comm | 0.047693 | 0.047693 | 0.047693 | 0.0 | 2.39 Output | 0.0002346 | 0.0002346 | 0.0002346 | 0.0 | 0.01 Modify | 0.00075769 | 0.00075769 | 0.00075769 | 0.0 | 0.04 Other | | 0.1706 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48603 ave 48603 max 48603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48603 Ave neighs/atom = 418.991 Neighbor list builds = 18 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 65649 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65649 -129.32278 -129.32278 5.8776678 -20.25504 22.335447 15.552596 -129.32278 0 65700 -129.3228 -129.3228 -0.14111899 -1.4503925 1.066171 -0.039135537 -129.3228 0 65800 -129.3228 -129.3228 -0.0011346257 0.00051609923 0.00015106671 -0.004071043 -129.3228 0 65826 -129.3228 -129.3228 -0.00010050746 -0.0012146189 0.0008287711 8.4325425e-05 -129.3228 0 Loop time of 0.33634 on 1 procs for 177 steps with 116 atoms 90.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.322783376 -129.32279771 -129.32279771 Force two-norm initial, final = 0.0952723 4.82979e-06 Force max component initial, final = 0.0623822 3.3926e-06 Final line search alpha, max atom move = 1 3.3926e-06 Iterations, force evaluations = 177 354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28186 | 0.28186 | 0.28186 | 0.0 | 83.80 Neigh | 0.007617 | 0.007617 | 0.007617 | 0.0 | 2.26 Comm | 0.011419 | 0.011419 | 0.011419 | 0.0 | 3.40 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.02 Modify | 0.00021338 | 0.00021338 | 0.00021338 | 0.0 | 0.06 Other | | 0.03518 | | | 10.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48603 ave 48603 max 48603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48603 Ave neighs/atom = 418.991 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 65826 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65826 -129.31885 -129.31885 6.9516835 -19.863035 22.339114 18.378972 -129.31885 0 65900 -129.31887 -129.31887 -0.080340074 -0.043634548 -0.25255256 0.055166886 -129.31887 0 66000 -129.31887 -129.31887 -0.0014666119 -0.0013866885 -0.0015480817 -0.0014650656 -129.31887 0 66100 -129.31887 -129.31887 1.3881336e-07 2.8911214e-07 -1.5883474e-06 1.7156754e-06 -129.31887 0 66200 -129.31887 -129.31887 3.7845704e-07 1.200346e-06 6.1908356e-07 -6.8405841e-07 -129.31887 0 66280 -129.31887 -129.31887 2.0534518e-08 1.4886962e-08 4.9601924e-08 -2.8853334e-09 -129.31887 0 Loop time of 1.26492 on 1 procs for 454 steps with 116 atoms 61.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.318850162 -129.318869053 -129.318869053 Force two-norm initial, final = 0.0987044 1.48163e-10 Force max component initial, final = 0.0623934 1.38536e-10 Final line search alpha, max atom move = 1 1.38536e-10 Iterations, force evaluations = 454 908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0547 | 1.0547 | 1.0547 | 0.0 | 83.38 Neigh | 0.031174 | 0.031174 | 0.031174 | 0.0 | 2.46 Comm | 0.028597 | 0.028597 | 0.028597 | 0.0 | 2.26 Output | 0.00011039 | 0.00011039 | 0.00011039 | 0.0 | 0.01 Modify | 0.00060844 | 0.00060844 | 0.00060844 | 0.0 | 0.05 Other | | 0.1497 | | | 11.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48603 ave 48603 max 48603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48603 Ave neighs/atom = 418.991 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 66280 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66280 -129.31437 -129.31437 7.9356745 -19.443192 22.286132 20.964083 -129.31437 0 66300 -129.31439 -129.31439 -0.23098565 0.5446837 -1.5196426 0.28200191 -129.31439 0 66400 -129.31439 -129.31439 -0.0039130316 0.012841887 0.02478933 -0.049370312 -129.31439 0 66500 -129.31439 -129.31439 0.0056464956 -0.0035624151 -0.029455203 0.049957105 -129.31439 0 66600 -129.31439 -129.31439 0.037442809 0.078829667 -0.019594632 0.053093391 -129.31439 0 66676 -129.31439 -129.31439 -2.4143891e-05 0.00097961049 -0.0011597233 0.00010768109 -129.31439 0 Loop time of 0.665387 on 1 procs for 396 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.314367452 -129.314391138 -129.314391138 Force two-norm initial, final = 0.102128 5.06134e-06 Force max component initial, final = 0.0622466 3.23913e-06 Final line search alpha, max atom move = 1 3.23913e-06 Iterations, force evaluations = 396 792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54465 | 0.54465 | 0.54465 | 0.0 | 81.85 Neigh | 0.021523 | 0.021523 | 0.021523 | 0.0 | 3.23 Comm | 0.024558 | 0.024558 | 0.024558 | 0.0 | 3.69 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.02 Modify | 0.0004673 | 0.0004673 | 0.0004673 | 0.0 | 0.07 Other | | 0.07409 | | | 11.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48603 ave 48603 max 48603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48603 Ave neighs/atom = 418.991 Neighbor list builds = 20 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 66676 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66676 -129.30939 -129.30939 8.8286496 -19.002044 22.18023 23.307764 -129.30939 0 66700 -129.30941 -129.30941 0.32744984 0.34979552 0.30623173 0.32632228 -129.30941 0 66800 -129.30942 -129.30942 0.22692004 0.36072443 0.042971457 0.27706422 -129.30942 0 66900 -129.30942 -129.30942 -0.0064455552 -0.0053394234 -0.0060109728 -0.0079862694 -129.30942 0 67000 -129.30942 -129.30942 -0.00081941488 -0.001130729 -0.00020478743 -0.0011227282 -129.30942 0 67100 -129.30942 -129.30942 -3.3307343e-07 -4.0970115e-07 -6.9602632e-07 1.0650717e-07 -129.30942 0 67200 -129.30942 -129.30942 1.157757e-09 -4.2562063e-09 -4.0796549e-09 1.1809132e-08 -129.30942 0 67256 -129.30942 -129.30942 -2.7305024e-09 -2.6414175e-09 -1.5085131e-09 -4.0415768e-09 -129.30942 0 Loop time of 1.06722 on 1 procs for 580 steps with 116 atoms 91.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.309388429 -129.30941698 -129.30941698 Force two-norm initial, final = 0.105417 1.90004e-11 Force max component initial, final = 0.0651014 1.12885e-11 Final line search alpha, max atom move = 1 1.12885e-11 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88428 | 0.88428 | 0.88428 | 0.0 | 82.86 Neigh | 0.017489 | 0.017489 | 0.017489 | 0.0 | 1.64 Comm | 0.052451 | 0.052451 | 0.052451 | 0.0 | 4.91 Output | 0.00016141 | 0.00016141 | 0.00016141 | 0.0 | 0.02 Modify | 0.00072145 | 0.00072145 | 0.00072145 | 0.0 | 0.07 Other | | 0.1121 | | | 10.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48603 ave 48603 max 48603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48603 Ave neighs/atom = 418.991 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 67256 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67256 -129.30397 -129.30397 9.6310506 -18.544845 22.026654 25.411343 -129.30397 0 67300 -129.304 -129.304 -0.12923055 -0.10858478 0.087216284 -0.36632315 -129.304 0 67400 -129.304 -129.304 -0.044917936 0.12026696 0.055532678 -0.31055345 -129.304 0 67500 -129.304 -129.304 0.034562888 0.065916783 -0.07012471 0.10789659 -129.304 0 67600 -129.304 -129.304 0.0022942531 0.020940956 -0.011339059 -0.0027191367 -129.304 0 67673 -129.304 -129.304 -0.00011021974 -7.0894296e-06 -0.0002083573 -0.0001152125 -129.304 0 Loop time of 0.829354 on 1 procs for 417 steps with 116 atoms 81.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.303965835 -129.303999161 -129.303999161 Force two-norm initial, final = 0.108475 6.71772e-07 Force max component initial, final = 0.0709787 5.81976e-07 Final line search alpha, max atom move = 1 5.81976e-07 Iterations, force evaluations = 417 834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70699 | 0.70699 | 0.70699 | 0.0 | 85.25 Neigh | 0.013585 | 0.013585 | 0.013585 | 0.0 | 1.64 Comm | 0.024882 | 0.024882 | 0.024882 | 0.0 | 3.00 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.01 Modify | 0.00049853 | 0.00049853 | 0.00049853 | 0.0 | 0.06 Other | | 0.08329 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48603 ave 48603 max 48603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48603 Ave neighs/atom = 418.991 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 67673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67673 -129.29815 -129.29815 10.343812 -18.071935 21.824566 27.278805 -129.29815 0 67700 -129.29819 -129.29819 -1.6669785 0.24795619 -2.6686357 -2.5802558 -129.29819 0 67800 -129.29819 -129.29819 -0.0040152923 0.0047120632 -0.0080912502 -0.0086666899 -129.29819 0 67900 -129.29819 -129.29819 -1.1644459e-06 0.00023998953 -0.00012694483 -0.00011653804 -129.29819 0 68000 -129.29819 -129.29819 2.8955003e-06 3.7721887e-06 1.0422928e-06 3.8720195e-06 -129.29819 0 68100 -129.29819 -129.29819 -1.3950057e-08 9.2888535e-09 -3.6440895e-08 -1.4698129e-08 -129.29819 0 68191 -129.29819 -129.29819 2.2137814e-09 -1.9468439e-09 2.3366149e-09 6.2515733e-09 -129.29819 0 Loop time of 1.33432 on 1 procs for 518 steps with 116 atoms 56.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.298151469 -129.298189343 -129.298189343 Force two-norm initial, final = 0.111221 2.08662e-11 Force max component initial, final = 0.0761968 1.74621e-11 Final line search alpha, max atom move = 1 1.74621e-11 Iterations, force evaluations = 518 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1334 | 1.1334 | 1.1334 | 0.0 | 84.95 Neigh | 0.045027 | 0.045027 | 0.045027 | 0.0 | 3.37 Comm | 0.027661 | 0.027661 | 0.027661 | 0.0 | 2.07 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.01 Modify | 0.0005734 | 0.0005734 | 0.0005734 | 0.0 | 0.04 Other | | 0.1275 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48603 ave 48603 max 48603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48603 Ave neighs/atom = 418.991 Neighbor list builds = 20 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 68191 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68191 -129.292 -129.292 10.969138 -17.587269 21.578772 28.915912 -129.292 0 68200 -129.29203 -129.29203 1.3879132 1.2046374 1.4988907 1.4602114 -129.29203 0 68300 -129.29204 -129.29204 0.13451902 -0.08292092 -0.37560423 0.86208221 -129.29204 0 68400 -129.29204 -129.29204 -0.0029921605 0.00099020198 -0.00061806307 -0.0093486205 -129.29204 0 68500 -129.29204 -129.29204 0.00045503091 0.0004211799 0.00016604618 0.00077786666 -129.29204 0 68600 -129.29204 -129.29204 2.3719607e-06 5.909107e-06 -4.0010226e-06 5.2077978e-06 -129.29204 0 68659 -129.29204 -129.29204 1.7955863e-09 1.8062837e-08 7.1149929e-09 -1.9791071e-08 -129.29204 0 Loop time of 0.78044 on 1 procs for 468 steps with 116 atoms 84.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.29199578 -129.29203787 -129.29203787 Force two-norm initial, final = 0.113608 2.79797e-10 Force max component initial, final = 0.0807719 6.92248e-11 Final line search alpha, max atom move = 1 6.92248e-11 Iterations, force evaluations = 468 936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65906 | 0.65906 | 0.65906 | 0.0 | 84.45 Neigh | 0.028645 | 0.028645 | 0.028645 | 0.0 | 3.67 Comm | 0.024626 | 0.024626 | 0.024626 | 0.0 | 3.16 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.01 Modify | 0.00049853 | 0.00049853 | 0.00049853 | 0.0 | 0.06 Other | | 0.0675 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48603 ave 48603 max 48603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48603 Ave neighs/atom = 418.991 Neighbor list builds = 28 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 68659 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68659 -129.28555 -129.28555 12.255037 -15.343097 21.666525 30.441683 -129.28555 0 68700 -129.2856 -129.2856 0.30089592 0.32222507 0.30350563 0.27695707 -129.2856 0 68800 -129.2856 -129.2856 -0.018229898 0.072722729 -0.026555893 -0.10085653 -129.2856 0 68900 -129.2856 -129.2856 0.015018411 0.013705013 0.0069170564 0.024433164 -129.2856 0 69000 -129.2856 -129.2856 -0.0029418768 -0.0037868982 -0.0043683591 -0.00067037312 -129.2856 0 69100 -129.2856 -129.2856 0.0013031298 0.0045020213 0.0017827131 -0.002375345 -129.2856 0 69200 -129.2856 -129.2856 8.9357654e-06 0.00011297589 2.7605891e-05 -0.00011377449 -129.2856 0 69300 -129.2856 -129.2856 -1.7282797e-05 1.5628255e-05 -7.5748616e-06 -5.9901785e-05 -129.2856 0 69400 -129.2856 -129.2856 -3.0094419e-07 -3.0108878e-08 -5.9177136e-07 -2.8095233e-07 -129.2856 0 69450 -129.2856 -129.2856 1.4776292e-09 -5.8301265e-09 1.0189796e-08 7.3218439e-11 -129.2856 0 Loop time of 1.10982 on 1 procs for 791 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.285551538 -129.285597603 -129.285597603 Force two-norm initial, final = 0.114468 6.50423e-11 Force max component initial, final = 0.0850364 2.84645e-11 Final line search alpha, max atom move = 1 2.84645e-11 Iterations, force evaluations = 791 1581 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92306 | 0.92306 | 0.92306 | 0.0 | 83.17 Neigh | 0.02551 | 0.02551 | 0.02551 | 0.0 | 2.30 Comm | 0.040422 | 0.040422 | 0.040422 | 0.0 | 3.64 Output | 0.00023198 | 0.00023198 | 0.00023198 | 0.0 | 0.02 Modify | 0.00079918 | 0.00079918 | 0.00079918 | 0.0 | 0.07 Other | | 0.1198 | | | 10.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48611 ave 48611 max 48611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48611 Ave neighs/atom = 419.06 Neighbor list builds = 26 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 69450 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69450 -129.27887 -129.27887 11.960399 -16.605406 20.961638 31.524966 -129.27887 0 69500 -129.27891 -129.27891 1.0221128 2.1173159 0.63485842 0.31416422 -129.27891 0 69600 -129.27892 -129.27892 -0.097266115 -0.86076192 0.96690167 -0.3979381 -129.27892 0 69700 -129.27892 -129.27892 -0.26948228 -0.39879234 -0.31822136 -0.091433131 -129.27892 0 69800 -129.27892 -129.27892 0.0023684038 0.065528954 -0.17296653 0.11454279 -129.27892 0 69900 -129.27892 -129.27892 -0.0022372289 0.011382487 -0.0086700181 -0.0094241558 -129.27892 0 69933 -129.27892 -129.27892 -2.6842569e-05 1.4063889e-05 -0.0001353794 4.0787806e-05 -129.27892 0 Loop time of 0.793723 on 1 procs for 483 steps with 116 atoms 90.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.278866626 -129.278915828 -129.278915828 Force two-norm initial, final = 0.117191 5.07101e-07 Force max component initial, final = 0.0880654 3.78186e-07 Final line search alpha, max atom move = 1 3.78186e-07 Iterations, force evaluations = 483 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6288 | 0.6288 | 0.6288 | 0.0 | 79.22 Neigh | 0.032385 | 0.032385 | 0.032385 | 0.0 | 4.08 Comm | 0.050087 | 0.050087 | 0.050087 | 0.0 | 6.31 Output | 0.00012136 | 0.00012136 | 0.00012136 | 0.0 | 0.02 Modify | 0.00051594 | 0.00051594 | 0.00051594 | 0.0 | 0.07 Other | | 0.08181 | | | 10.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48587 ave 48587 max 48587 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48587 Ave neighs/atom = 418.853 Neighbor list builds = 34 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 69933 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69933 -129.27199 -129.27199 13.083504 -14.910838 20.643482 33.517868 -129.27199 0 70000 -129.27204 -129.27204 -0.49865537 0.057217083 -1.0937976 -0.45938559 -129.27204 0 70100 -129.27204 -129.27204 0.078356009 0.46493166 0.061565005 -0.29142864 -129.27204 0 70200 -129.27204 -129.27204 -0.28795812 -0.33450715 -0.23093361 -0.29843361 -129.27204 0 70300 -129.27204 -129.27204 -0.017017481 0.020871755 -0.080772638 0.008848439 -129.27204 0 70400 -129.27204 -129.27204 9.9776211e-05 -2.7427281e-05 0.00025556871 7.1187207e-05 -129.27204 0 70500 -129.27204 -129.27204 4.1597851e-05 6.1089577e-06 7.6306872e-05 4.2377723e-05 -129.27204 0 70600 -129.27204 -129.27204 2.7070852e-07 -9.9775941e-08 -2.693507e-07 1.1812522e-06 -129.27204 0 70700 -129.27204 -129.27204 -7.6161462e-10 -1.7038053e-08 1.9557966e-08 -4.804757e-09 -129.27204 0 70771 -129.27204 -129.27204 9.5479742e-10 5.2037007e-10 1.6048527e-09 7.3916953e-10 -129.27204 0 Loop time of 1.53375 on 1 procs for 838 steps with 116 atoms 81.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.271986621 -129.272039603 -129.272039603 Force two-norm initial, final = 0.119395 5.52087e-12 Force max component initial, final = 0.0936356 4.48337e-12 Final line search alpha, max atom move = 1 4.48337e-12 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2882 | 1.2882 | 1.2882 | 0.0 | 83.99 Neigh | 0.032607 | 0.032607 | 0.032607 | 0.0 | 2.13 Comm | 0.061924 | 0.061924 | 0.061924 | 0.0 | 4.04 Output | 0.00019264 | 0.00019264 | 0.00019264 | 0.0 | 0.01 Modify | 0.00091052 | 0.00091052 | 0.00091052 | 0.0 | 0.06 Other | | 0.1499 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48603 ave 48603 max 48603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48603 Ave neighs/atom = 418.991 Neighbor list builds = 36 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 70771 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70771 -129.26495 -129.26495 12.63605 -15.596112 20.207201 33.297059 -129.26495 0 70800 -129.265 -129.265 -3.3157233 0.19981228 -0.15174951 -9.9952326 -129.265 0 70900 -129.265 -129.265 -0.35363962 -0.83721612 -0.48234938 0.25864664 -129.265 0 71000 -129.26501 -129.26501 -0.034449757 0.1359962 -0.098688503 -0.14065697 -129.26501 0 71100 -129.26501 -129.26501 0.026157514 -0.15227109 0.16525911 0.065484518 -129.26501 0 71200 -129.26501 -129.26501 0.00024660556 0.0050326516 -0.0025194897 -0.0017733452 -129.26501 0 71300 -129.26501 -129.26501 1.7349904e-07 1.1792673e-06 -1.9651531e-07 -4.6225489e-07 -129.26501 0 71400 -129.26501 -129.26501 1.2160252e-06 1.9008521e-06 2.2713375e-07 1.5200896e-06 -129.26501 0 71466 -129.26501 -129.26501 -3.6589819e-09 -3.318925e-08 4.264962e-08 -2.0437316e-08 -129.26501 0 Loop time of 1.39426 on 1 procs for 695 steps with 116 atoms 77.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.26495088 -129.265005122 -129.265005122 Force two-norm initial, final = 0.119081 1.63659e-10 Force max component initial, final = 0.093022 1.19152e-10 Final line search alpha, max atom move = 1 1.19152e-10 Iterations, force evaluations = 695 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1694 | 1.1694 | 1.1694 | 0.0 | 83.87 Neigh | 0.027281 | 0.027281 | 0.027281 | 0.0 | 1.96 Comm | 0.039763 | 0.039763 | 0.039763 | 0.0 | 2.85 Output | 0.00020862 | 0.00020862 | 0.00020862 | 0.0 | 0.01 Modify | 0.00077343 | 0.00077343 | 0.00077343 | 0.0 | 0.06 Other | | 0.1568 | | | 11.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48603 ave 48603 max 48603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48603 Ave neighs/atom = 418.991 Neighbor list builds = 26 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 71466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71466 -129.2578 -129.2578 12.868095 -15.08761 19.787401 33.904495 -129.2578 0 71500 -129.25785 -129.25785 -0.64879845 -0.69766642 -1.1015918 -0.14713716 -129.25785 0 71600 -129.25785 -129.25785 -0.5745671 -0.29245633 -0.72868887 -0.70255611 -129.25785 0 71700 -129.25785 -129.25785 0.14421173 0.15659535 0.090541483 0.18549837 -129.25785 0 71800 -129.25785 -129.25785 0.0082346219 0.0072265691 0.0066565439 0.010820753 -129.25785 0 71900 -129.25785 -129.25785 2.1572872e-05 3.3742732e-05 3.019873e-05 7.7715552e-07 -129.25785 0 72000 -129.25785 -129.25785 -3.893551e-09 4.2870374e-08 -1.1795801e-08 -4.2755226e-08 -129.25785 0 72078 -129.25785 -129.25785 -6.4322884e-10 -9.6515507e-10 -1.4137037e-09 4.4917227e-10 -129.25785 0 Loop time of 1.19014 on 1 procs for 612 steps with 116 atoms 89.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.257795477 -129.257851428 -129.257851428 Force two-norm initial, final = 0.119425 6.94802e-12 Force max component initial, final = 0.0947223 3.94965e-12 Final line search alpha, max atom move = 1 3.94965e-12 Iterations, force evaluations = 612 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9552 | 0.9552 | 0.9552 | 0.0 | 80.26 Neigh | 0.044285 | 0.044285 | 0.044285 | 0.0 | 3.72 Comm | 0.039643 | 0.039643 | 0.039643 | 0.0 | 3.33 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.01 Modify | 0.00080347 | 0.00080347 | 0.00080347 | 0.0 | 0.07 Other | | 0.15 | | | 12.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48587 ave 48587 max 48587 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48587 Ave neighs/atom = 418.853 Neighbor list builds = 38 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 72078 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72078 -129.25056 -129.25056 13.779084 -13.832328 20.384313 34.785267 -129.25056 0 72100 -129.25061 -129.25061 0.14640985 4.8581747 -3.8716258 -0.54731927 -129.25061 0 72200 -129.25062 -129.25062 0.085223491 0.26059497 0.049954646 -0.054879148 -129.25062 0 72300 -129.25062 -129.25062 -0.017312052 0.079263905 0.022559334 -0.1537594 -129.25062 0 72400 -129.25062 -129.25062 0.0013334428 0.093092452 -0.092483561 0.003391438 -129.25062 0 72500 -129.25062 -129.25062 8.0520074e-05 -1.361182e-05 5.1574008e-05 0.00020359803 -129.25062 0 72600 -129.25062 -129.25062 5.7375511e-07 1.9317799e-06 -2.650391e-07 5.4524484e-08 -129.25062 0 72700 -129.25062 -129.25062 1.5550173e-09 4.2769999e-07 -1.862684e-07 -2.3676653e-07 -129.25062 0 72763 -129.25062 -129.25062 -3.0823631e-09 -2.4462592e-09 1.4060411e-09 -8.2068714e-09 -129.25062 0 Loop time of 1.25247 on 1 procs for 685 steps with 116 atoms 90.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.250561984 -129.250619864 -129.250619864 Force two-norm initial, final = 0.12105 2.70841e-11 Force max component initial, final = 0.0971864 2.2929e-11 Final line search alpha, max atom move = 1 2.2929e-11 Iterations, force evaluations = 685 1370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0211 | 1.0211 | 1.0211 | 0.0 | 81.53 Neigh | 0.031738 | 0.031738 | 0.031738 | 0.0 | 2.53 Comm | 0.041724 | 0.041724 | 0.041724 | 0.0 | 3.33 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.01 Modify | 0.00081396 | 0.00081396 | 0.00081396 | 0.0 | 0.06 Other | | 0.1569 | | | 12.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48587 ave 48587 max 48587 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48587 Ave neighs/atom = 418.853 Neighbor list builds = 28 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 72763 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72763 -129.24329 -129.24329 13.12805 -14.072679 18.863414 34.593415 -129.24329 0 72800 -129.24334 -129.24334 -0.38512178 -0.68024628 -0.27836025 -0.1967588 -129.24334 0 72900 -129.24335 -129.24335 -0.15915162 -0.63873903 0.059830487 0.10145367 -129.24335 0 73000 -129.24335 -129.24335 -0.00070157009 -0.01107679 0.023215371 -0.014243292 -129.24335 0 73100 -129.24335 -129.24335 0.0053399283 0.00219945 0.0066626792 0.0071576557 -129.24335 0 73200 -129.24335 -129.24335 -2.7568264e-06 -3.0045001e-06 -2.4295638e-06 -2.8364152e-06 -129.24335 0 73287 -129.24335 -129.24335 -1.7794182e-10 -1.1530146e-09 1.7632559e-12 6.1742585e-10 -129.24335 0 Loop time of 1.55868 on 1 procs for 524 steps with 116 atoms 49.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.243286998 -129.243345399 -129.243345399 Force two-norm initial, final = 0.118909 2.01926e-11 Force max component initial, final = 0.096654 5.07014e-12 Final line search alpha, max atom move = 1 5.07014e-12 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2895 | 1.2895 | 1.2895 | 0.0 | 82.73 Neigh | 0.051161 | 0.051161 | 0.051161 | 0.0 | 3.28 Comm | 0.072577 | 0.072577 | 0.072577 | 0.0 | 4.66 Output | 0.00012875 | 0.00012875 | 0.00012875 | 0.0 | 0.01 Modify | 0.00059271 | 0.00059271 | 0.00059271 | 0.0 | 0.04 Other | | 0.1447 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48587 ave 48587 max 48587 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48587 Ave neighs/atom = 418.853 Neighbor list builds = 28 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 73287 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73287 -129.23601 -129.23601 13.163812 -13.566411 18.366969 34.690876 -129.23601 0 73300 -129.23605 -129.23605 0.64826566 -0.61590783 3.0889908 -0.52828593 -129.23605 0 73400 -129.23606 -129.23606 -0.0087634869 -0.30308809 -0.31646386 0.5932615 -129.23606 0 73500 -129.23606 -129.23606 0.010953085 -0.078948583 0.09813385 0.013673988 -129.23606 0 73600 -129.23606 -129.23606 0.01354091 0.13501166 -0.077128548 -0.017260383 -129.23606 0 73700 -129.23606 -129.23606 -0.00085293707 -0.0048021798 0.010492395 -0.0082490265 -129.23606 0 73800 -129.23606 -129.23606 -6.4839753e-05 -9.839523e-05 1.0741492e-05 -0.00010686552 -129.23606 0 73828 -129.23606 -129.23606 -6.3961894e-06 -5.0191347e-05 3.1768728e-05 -7.6594893e-07 -129.23606 0 Loop time of 1.73998 on 1 procs for 541 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.236005039 -129.236062911 -129.236062911 Force two-norm initial, final = 0.118073 1.75899e-07 Force max component initial, final = 0.09693 1.40249e-07 Final line search alpha, max atom move = 1 1.40249e-07 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4484 | 1.4484 | 1.4484 | 0.0 | 83.25 Neigh | 0.062181 | 0.062181 | 0.062181 | 0.0 | 3.57 Comm | 0.067438 | 0.067438 | 0.067438 | 0.0 | 3.88 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.01 Modify | 0.00066805 | 0.00066805 | 0.00066805 | 0.0 | 0.04 Other | | 0.1611 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48571 ave 48571 max 48571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48571 Ave neighs/atom = 418.716 Neighbor list builds = 34 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 73828 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73828 -129.22874 -129.22874 13.897494 -12.660254 17.901612 36.451125 -129.22874 0 73900 -129.2288 -129.2288 -0.49750696 -0.61007785 -1.2087568 0.32631375 -129.2288 0 74000 -129.2288 -129.2288 -0.24068887 -0.40331613 -0.32317523 0.0044247371 -129.2288 0 74100 -129.2288 -129.2288 -0.14041837 -0.061164517 -0.2100171 -0.15007351 -129.2288 0 74200 -129.2288 -129.2288 -0.017781415 -0.059519495 -0.031944782 0.038120032 -129.2288 0 74300 -129.2288 -129.2288 -3.598046e-05 3.5484356e-05 -0.00025449001 0.00011106427 -129.2288 0 74400 -129.2288 -129.2288 -5.9131392e-06 -8.2216834e-06 -8.982475e-06 -5.352593e-07 -129.2288 0 74500 -129.2288 -129.2288 -5.971202e-08 -1.0468526e-07 2.357049e-08 -9.802129e-08 -129.2288 0 74589 -129.2288 -129.2288 -4.5782747e-09 -6.0558507e-09 -2.5289032e-09 -5.1500702e-09 -129.2288 0 Loop time of 1.42826 on 1 procs for 761 steps with 116 atoms 76.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.228740488 -129.228799584 -129.228799584 Force two-norm initial, final = 0.120859 3.4633e-11 Force max component initial, final = 0.101852 1.69224e-11 Final line search alpha, max atom move = 1 1.69224e-11 Iterations, force evaluations = 761 1522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1821 | 1.1821 | 1.1821 | 0.0 | 82.77 Neigh | 0.045245 | 0.045245 | 0.045245 | 0.0 | 3.17 Comm | 0.056239 | 0.056239 | 0.056239 | 0.0 | 3.94 Output | 0.00014377 | 0.00014377 | 0.00014377 | 0.0 | 0.01 Modify | 0.00079155 | 0.00079155 | 0.00079155 | 0.0 | 0.06 Other | | 0.1437 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48539 ave 48539 max 48539 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48539 Ave neighs/atom = 418.44 Neighbor list builds = 30 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 74589 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74589 -129.22153 -129.22153 13.077452 -12.565373 17.33249 34.465238 -129.22153 0 74600 -129.22157 -129.22157 -7.0429701 -9.0374398 8.1407073 -20.232178 -129.22157 0 74700 -129.22159 -129.22159 0.12764943 -0.14401036 0.26687743 0.26008123 -129.22159 0 74800 -129.22159 -129.22159 -1.2227246e-05 2.3402369e-05 0.00034559567 -0.00040567978 -129.22159 0 74900 -129.22159 -129.22159 2.6063773e-06 2.977895e-06 2.8882995e-06 1.9529374e-06 -129.22159 0 75000 -129.22159 -129.22159 -1.1366816e-08 -7.3456583e-08 1.2256698e-08 2.7099439e-08 -129.22159 0 75010 -129.22159 -129.22159 -8.1653629e-10 -1.2685845e-10 -4.0285295e-09 1.7057791e-09 -129.22159 0 Loop time of 0.733926 on 1 procs for 421 steps with 116 atoms 81.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.221528483 -129.221585253 -129.221585253 Force two-norm initial, final = 0.115415 1.78979e-11 Force max component initial, final = 0.0963067 1.12572e-11 Final line search alpha, max atom move = 1 1.12572e-11 Iterations, force evaluations = 421 842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59433 | 0.59433 | 0.59433 | 0.0 | 80.98 Neigh | 0.026773 | 0.026773 | 0.026773 | 0.0 | 3.65 Comm | 0.022841 | 0.022841 | 0.022841 | 0.0 | 3.11 Output | 0.00012159 | 0.00012159 | 0.00012159 | 0.0 | 0.02 Modify | 0.00041223 | 0.00041223 | 0.00041223 | 0.0 | 0.06 Other | | 0.08944 | | | 12.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48523 ave 48523 max 48523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48523 Ave neighs/atom = 418.302 Neighbor list builds = 26 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 75010 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75010 -129.21439 -129.21439 12.962918 -12.073174 16.795567 34.166359 -129.21439 0 75100 -129.21444 -129.21444 -0.48309425 -1.8643939 2.6219412 -2.20683 -129.21444 0 75200 -129.21444 -129.21444 6.7334134e-05 -0.00041889522 0.00013707804 0.00048381957 -129.21444 0 75300 -129.21444 -129.21444 -1.5124192e-07 1.1869967e-08 -7.9654234e-08 -3.8594148e-07 -129.21444 0 75370 -129.21444 -129.21444 -3.599794e-09 -6.8494426e-09 -1.5877592e-09 -2.3621803e-09 -129.21444 0 Loop time of 0.565797 on 1 procs for 360 steps with 116 atoms 96.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.214386799 -129.214442422 -129.214442422 Force two-norm initial, final = 0.113642 2.33948e-11 Force max component initial, final = 0.095475 1.91413e-11 Final line search alpha, max atom move = 1 1.91413e-11 Iterations, force evaluations = 360 720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45946 | 0.45946 | 0.45946 | 0.0 | 81.21 Neigh | 0.028238 | 0.028238 | 0.028238 | 0.0 | 4.99 Comm | 0.02062 | 0.02062 | 0.02062 | 0.0 | 3.64 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.01 Modify | 0.00040293 | 0.00040293 | 0.00040293 | 0.0 | 0.07 Other | | 0.057 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7624 ave 7624 max 7624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48523 ave 48523 max 48523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48523 Ave neighs/atom = 418.302 Neighbor list builds = 28 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 75370 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75370 -129.20734 -129.20734 15.046972 -10.756036 16.74828 39.148673 -129.20734 0 75400 -129.2074 -129.2074 -0.82158692 -0.16929947 -0.59589111 -1.6995702 -129.2074 0 75500 -129.2074 -129.2074 -0.0060168162 -0.0068322235 -0.0051742186 -0.0060440065 -129.2074 0 75600 -129.2074 -129.2074 -0.0018996407 -0.0018947349 -0.0015997871 -0.0022044 -129.2074 0 75700 -129.2074 -129.2074 -3.8292342e-05 -1.5587749e-05 -2.6765971e-05 -7.2523305e-05 -129.2074 0 75800 -129.2074 -129.2074 3.2900644e-09 1.1269056e-08 -1.8358563e-08 1.69597e-08 -129.2074 0 75816 -129.2074 -129.2074 -1.8400148e-08 -2.4886771e-08 -1.319793e-08 -1.7115742e-08 -129.2074 0 Loop time of 0.65779 on 1 procs for 446 steps with 116 atoms 94.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.20734401 -129.207402937 -129.207402937 Force two-norm initial, final = 0.124559 9.63716e-11 Force max component initial, final = 0.109402 6.95508e-11 Final line search alpha, max atom move = 1 6.95508e-11 Iterations, force evaluations = 446 892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54471 | 0.54471 | 0.54471 | 0.0 | 82.81 Neigh | 0.021028 | 0.021028 | 0.021028 | 0.0 | 3.20 Comm | 0.023826 | 0.023826 | 0.023826 | 0.0 | 3.62 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.02 Modify | 0.00046015 | 0.00046015 | 0.00046015 | 0.0 | 0.07 Other | | 0.06766 | | | 10.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7624 ave 7624 max 7624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48523 ave 48523 max 48523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48523 Ave neighs/atom = 418.302 Neighbor list builds = 22 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 75816 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75816 -129.20044 -129.20044 12.588419 -11.092338 15.674464 33.183129 -129.20044 0 75900 -129.20049 -129.20049 -0.70942906 0.031925227 -2.2324355 0.072223099 -129.20049 0 76000 -129.20049 -129.20049 0.0023129051 0.0031072465 -0.0056741621 0.0095056309 -129.20049 0 76100 -129.20049 -129.20049 -3.000864e-05 -2.9799098e-05 -4.6015702e-05 -1.421112e-05 -129.20049 0 76200 -129.20049 -129.20049 -1.8538681e-06 -2.0103044e-06 -1.7349017e-06 -1.8163983e-06 -129.20049 0 76300 -129.20049 -129.20049 -1.2914778e-09 -3.2813286e-09 -7.4394053e-10 1.5083581e-10 -129.20049 0 76310 -129.20049 -129.20049 -1.2404309e-09 -7.4786303e-10 -1.1581826e-10 -2.8576114e-09 -129.20049 0 Loop time of 0.808433 on 1 procs for 494 steps with 116 atoms 89.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.200435884 -129.200488152 -129.200488152 Force two-norm initial, final = 0.109133 1.48044e-11 Force max component initial, final = 0.0927346 7.98591e-12 Final line search alpha, max atom move = 1 7.98591e-12 Iterations, force evaluations = 494 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68494 | 0.68494 | 0.68494 | 0.0 | 84.72 Neigh | 0.015949 | 0.015949 | 0.015949 | 0.0 | 1.97 Comm | 0.028528 | 0.028528 | 0.028528 | 0.0 | 3.53 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.01 Modify | 0.00054812 | 0.00054812 | 0.00054812 | 0.0 | 0.07 Other | | 0.07835 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7624 ave 7624 max 7624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48523 ave 48523 max 48523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48523 Ave neighs/atom = 418.302 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 76310 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76310 -129.19366 -129.19366 12.350192 -10.615722 15.106901 32.559396 -129.19366 0 76400 -129.19371 -129.19371 -0.38730668 -0.40420756 -0.14702283 -0.61068965 -129.19371 0 76500 -129.19371 -129.19371 -0.024428722 0.0051529188 -0.031630577 -0.046808509 -129.19371 0 76600 -129.19371 -129.19371 0.057981691 0.075717933 0.070380297 0.027846844 -129.19371 0 76700 -129.19371 -129.19371 -0.014114827 -0.030479892 -0.011775892 -8.8697482e-05 -129.19371 0 76800 -129.19371 -129.19371 0.025673049 0.038529771 0.016962002 0.021527375 -129.19371 0 76900 -129.19371 -129.19371 -0.00414364 -0.0046859526 -0.0011572432 -0.0065877242 -129.19371 0 77000 -129.19371 -129.19371 0.00048929645 7.4681377e-05 0.00048037941 0.00091282856 -129.19371 0 77100 -129.19371 -129.19371 -1.0465478e-08 -5.6597149e-08 4.1800263e-08 -1.6599547e-08 -129.19371 0 77181 -129.19371 -129.19371 -1.135065e-08 -6.3610857e-09 -8.2461988e-09 -1.9444667e-08 -129.19371 0 Loop time of 1.74602 on 1 procs for 871 steps with 116 atoms 69.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.193660972 -129.193711174 -129.193711174 Force two-norm initial, final = 0.106566 6.48771e-11 Force max component initial, final = 0.0909947 5.43422e-11 Final line search alpha, max atom move = 1 5.43422e-11 Iterations, force evaluations = 871 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4583 | 1.4583 | 1.4583 | 0.0 | 83.52 Neigh | 0.026073 | 0.026073 | 0.026073 | 0.0 | 1.49 Comm | 0.060166 | 0.060166 | 0.060166 | 0.0 | 3.45 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.01 Modify | 0.00088501 | 0.00088501 | 0.00088501 | 0.0 | 0.05 Other | | 0.2004 | | | 11.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48523 ave 48523 max 48523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48523 Ave neighs/atom = 418.302 Neighbor list builds = 26 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 77181 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77181 -129.18705 -129.18705 12.823164 -9.8614518 16.032782 32.298162 -129.18705 0 77200 -129.18709 -129.18709 -1.5735446 -0.021676268 -1.534902 -3.1640556 -129.18709 0 77300 -129.18709 -129.18709 -0.13627815 0.094624953 -0.0605197 -0.4429397 -129.18709 0 77400 -129.18709 -129.18709 -0.020903826 0.066431793 -0.036651585 -0.092491686 -129.18709 0 77500 -129.18709 -129.18709 -0.00077644337 -0.071314225 -0.035532121 0.10451702 -129.18709 0 77600 -129.18709 -129.18709 -4.4603803e-05 -0.0001216499 -7.7351465e-05 6.5189959e-05 -129.18709 0 77700 -129.18709 -129.18709 -5.8982004e-07 -8.1127675e-07 -4.0902786e-07 -5.4915551e-07 -129.18709 0 77749 -129.18709 -129.18709 -2.9504283e-09 5.4832637e-08 -2.0235149e-08 -4.3448773e-08 -129.18709 0 Loop time of 1.72671 on 1 procs for 568 steps with 116 atoms 49.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.187045719 -129.187094374 -129.187094374 Force two-norm initial, final = 0.106364 2.0431e-10 Force max component initial, final = 0.0902678 1.53256e-10 Final line search alpha, max atom move = 1 1.53256e-10 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.419 | 1.419 | 1.419 | 0.0 | 82.18 Neigh | 0.09096 | 0.09096 | 0.09096 | 0.0 | 5.27 Comm | 0.062188 | 0.062188 | 0.062188 | 0.0 | 3.60 Output | 0.00015736 | 0.00015736 | 0.00015736 | 0.0 | 0.01 Modify | 0.00065708 | 0.00065708 | 0.00065708 | 0.0 | 0.04 Other | | 0.1538 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48523 ave 48523 max 48523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48523 Ave neighs/atom = 418.302 Neighbor list builds = 30 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 77749 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77749 -129.18061 -129.18061 11.768077 -9.6764948 13.942709 31.038018 -129.18061 0 77800 -129.18065 -129.18065 0.49845651 0.76616369 0.23407477 0.49513106 -129.18065 0 77900 -129.18065 -129.18065 -0.01904212 -0.019137253 -0.026368034 -0.011621072 -129.18065 0 78000 -129.18065 -129.18065 -0.00074378337 -0.00045399945 -0.0023891697 0.00061181901 -129.18065 0 78100 -129.18065 -129.18065 -0.00068678882 -0.00079534399 -0.00094411099 -0.00032091147 -129.18065 0 78104 -129.18065 -129.18065 4.3784458e-06 9.0621313e-06 -3.1954065e-06 7.2686126e-06 -129.18065 0 Loop time of 0.930653 on 1 procs for 355 steps with 116 atoms 61.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -129.180605662 -129.180651095 -129.180651095 Force two-norm initial, final = 0.100746 2.10209e-06 Force max component initial, final = 0.086749 4.38024e-07 Final line search alpha, max atom move = 0.5 2.19012e-07 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77302 | 0.77302 | 0.77302 | 0.0 | 83.06 Neigh | 0.059623 | 0.059623 | 0.059623 | 0.0 | 6.41 Comm | 0.021279 | 0.021279 | 0.021279 | 0.0 | 2.29 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.01 Modify | 0.0004003 | 0.0004003 | 0.0004003 | 0.0 | 0.04 Other | | 0.07623 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48555 ave 48555 max 48555 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48555 Ave neighs/atom = 418.578 Neighbor list builds = 26 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 78104 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78104 -129.17435 -129.17435 11.433585 -9.2162444 13.356811 30.16019 -129.17435 0 78200 -129.1744 -129.1744 -0.17172827 -0.5538984 0.0095249149 0.029188662 -129.1744 0 78300 -129.1744 -129.1744 -0.00075895939 0.0017381475 0.001728562 -0.0057435877 -129.1744 0 78384 -129.1744 -129.1744 -2.9590329e-05 0.00035039291 0.0003168111 -0.000755975 -129.1744 0 Loop time of 0.452285 on 1 procs for 280 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.174353493 -129.174396326 -129.174396326 Force two-norm initial, final = 0.0975508 2.52908e-06 Force max component initial, final = 0.0842984 2.11295e-06 Final line search alpha, max atom move = 1 2.11295e-06 Iterations, force evaluations = 280 560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35576 | 0.35576 | 0.35576 | 0.0 | 78.66 Neigh | 0.032441 | 0.032441 | 0.032441 | 0.0 | 7.17 Comm | 0.016812 | 0.016812 | 0.016812 | 0.0 | 3.72 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.01 Modify | 0.00030708 | 0.00030708 | 0.00030708 | 0.0 | 0.07 Other | | 0.04692 | | | 10.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48555 ave 48555 max 48555 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48555 Ave neighs/atom = 418.578 Neighbor list builds = 30 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 78384 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78384 -129.16831 -129.16831 11.819652 -8.5830118 13.811982 30.229987 -129.16831 0 78400 -129.16834 -129.16834 4.631801 0.73401437 10.508796 2.6525925 -129.16834 0 78500 -129.16835 -129.16835 0.0077288253 -0.092045665 0.15358146 -0.038349318 -129.16835 0 78600 -129.16835 -129.16835 -2.5537196e-05 0.00063953804 -0.00017739265 -0.00053875697 -129.16835 0 78665 -129.16835 -129.16835 -6.5693496e-05 -0.00010569358 1.9571631e-05 -0.00011095854 -129.16835 0 Loop time of 0.418923 on 1 procs for 281 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.168305064 -129.168346162 -129.168346162 Force two-norm initial, final = 0.0976712 4.32489e-07 Force max component initial, final = 0.0844962 3.1014e-07 Final line search alpha, max atom move = 1 3.1014e-07 Iterations, force evaluations = 281 562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34979 | 0.34979 | 0.34979 | 0.0 | 83.50 Neigh | 0.0086513 | 0.0086513 | 0.0086513 | 0.0 | 2.07 Comm | 0.015498 | 0.015498 | 0.015498 | 0.0 | 3.70 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.02 Modify | 0.00028992 | 0.00028992 | 0.00028992 | 0.0 | 0.07 Other | | 0.04463 | | | 10.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48571 ave 48571 max 48571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48571 Ave neighs/atom = 418.716 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 78665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78665 -129.16248 -129.16248 10.682728 -8.3091576 12.168054 28.189286 -129.16248 0 78700 -129.16251 -129.16251 0.82445081 1.1564048 0.68339426 0.63355334 -129.16251 0 78800 -129.16251 -129.16251 0.0084464414 -0.0064148206 -0.0006595821 0.032413727 -129.16251 0 78900 -129.16251 -129.16251 -2.1133368e-05 -1.5019784e-05 -8.1397979e-06 -4.0240522e-05 -129.16251 0 79000 -129.16251 -129.16251 -4.2603917e-06 -5.7493172e-06 -7.5388171e-06 5.0695915e-07 -129.16251 0 79100 -129.16251 -129.16251 3.4305982e-10 4.8167007e-09 3.8195544e-09 -7.6070756e-09 -129.16251 0 79141 -129.16251 -129.16251 -6.6811555e-09 -2.914378e-08 2.8889204e-11 9.0714242e-09 -129.16251 0 Loop time of 0.834169 on 1 procs for 476 steps with 116 atoms 93.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.162475363 -129.162512652 -129.162512652 Force two-norm initial, final = 0.0906189 8.9487e-11 Force max component initial, final = 0.0787948 8.14664e-11 Final line search alpha, max atom move = 1 8.14664e-11 Iterations, force evaluations = 476 952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69398 | 0.69398 | 0.69398 | 0.0 | 83.19 Neigh | 0.022084 | 0.022084 | 0.022084 | 0.0 | 2.65 Comm | 0.028708 | 0.028708 | 0.028708 | 0.0 | 3.44 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.02 Modify | 0.00059462 | 0.00059462 | 0.00059462 | 0.0 | 0.07 Other | | 0.08866 | | | 10.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48587 ave 48587 max 48587 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48587 Ave neighs/atom = 418.853 Neighbor list builds = 20 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 79141 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79141 -129.15687 -129.15687 10.274793 -7.8647042 11.572712 27.11637 -129.15687 0 79200 -129.1569 -129.1569 -0.27966189 -0.33239138 -0.61110591 0.10451161 -129.1569 0 79300 -129.15691 -129.15691 -0.026181164 -0.10106357 -0.028467091 0.050987174 -129.15691 0 79400 -129.15691 -129.15691 0.085824443 0.091879866 0.12709398 0.038499482 -129.15691 0 79500 -129.15691 -129.15691 0.010446496 -0.054297814 0.09748731 -0.011850009 -129.15691 0 79537 -129.15691 -129.15691 -0.0019781543 -0.0013906585 -0.002123277 -0.0024205273 -129.15691 0 Loop time of 0.693278 on 1 procs for 396 steps with 116 atoms 94.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.156871161 -129.156905614 -129.156905614 Force two-norm initial, final = 0.0869399 1.76179e-05 Force max component initial, final = 0.0757981 6.76604e-06 Final line search alpha, max atom move = 1 6.76604e-06 Iterations, force evaluations = 396 792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55561 | 0.55561 | 0.55561 | 0.0 | 80.14 Neigh | 0.04165 | 0.04165 | 0.04165 | 0.0 | 6.01 Comm | 0.024406 | 0.024406 | 0.024406 | 0.0 | 3.52 Output | 0.00010729 | 0.00010729 | 0.00010729 | 0.0 | 0.02 Modify | 0.00049448 | 0.00049448 | 0.00049448 | 0.0 | 0.07 Other | | 0.07102 | | | 10.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48555 ave 48555 max 48555 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48555 Ave neighs/atom = 418.578 Neighbor list builds = 32 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 79537 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79537 -129.15151 -129.15151 9.0924086 -8.6527096 10.973462 24.956473 -129.15151 0 79600 -129.15154 -129.15154 0.2083324 0.17500193 0.35455279 0.095442494 -129.15154 0 79700 -129.15154 -129.15154 0.00034805798 0.00038297162 0.00022525246 0.00043594986 -129.15154 0 79800 -129.15154 -129.15154 0.00014283515 0.00010445058 0.00021161529 0.00011243958 -129.15154 0 79900 -129.15154 -129.15154 -4.7345349e-07 -2.1821951e-07 -4.7158235e-07 -7.3055862e-07 -129.15154 0 79940 -129.15154 -129.15154 1.6595641e-08 -3.5192356e-07 1.3196303e-07 2.6974746e-07 -129.15154 0 Loop time of 1.27426 on 1 procs for 403 steps with 116 atoms 51.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.151509232 -129.151539974 -129.151539974 Force two-norm initial, final = 0.0815523 1.30108e-09 Force max component initial, final = 0.0697626 9.83796e-10 Final line search alpha, max atom move = 1 9.83796e-10 Iterations, force evaluations = 403 806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0693 | 1.0693 | 1.0693 | 0.0 | 83.92 Neigh | 0.041452 | 0.041452 | 0.041452 | 0.0 | 3.25 Comm | 0.060211 | 0.060211 | 0.060211 | 0.0 | 4.73 Output | 8.7738e-05 | 8.7738e-05 | 8.7738e-05 | 0.0 | 0.01 Modify | 0.00047612 | 0.00047612 | 0.00047612 | 0.0 | 0.04 Other | | 0.1027 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48555 ave 48555 max 48555 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48555 Ave neighs/atom = 418.578 Neighbor list builds = 26 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 79940 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79940 -129.14639 -129.14639 9.3961199 -6.9982751 10.379329 24.807306 -129.14639 0 80000 -129.14642 -129.14642 -0.51053705 -1.0246672 0.19683676 -0.70378074 -129.14642 0 80100 -129.14642 -129.14642 -9.9957415e-05 -0.0051478536 0.0057527629 -0.00090478154 -129.14642 0 80200 -129.14642 -129.14642 0.0004776108 6.1371989e-05 -0.0013183362 0.0026897966 -129.14642 0 80300 -129.14642 -129.14642 1.7795236e-05 1.6890222e-05 1.7421987e-05 1.9073499e-05 -129.14642 0 80400 -129.14642 -129.14642 -4.9573401e-09 7.1691159e-08 -7.7471494e-08 -9.0916855e-09 -129.14642 0 80402 -129.14642 -129.14642 -2.2661924e-09 2.2238377e-09 6.486377e-09 -1.5508792e-08 -129.14642 0 Loop time of 0.737005 on 1 procs for 462 steps with 116 atoms 86.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.146393544 -129.146422314 -129.146422314 Force two-norm initial, final = 0.0791844 5.89046e-11 Force max component initial, final = 0.0693475 4.33538e-11 Final line search alpha, max atom move = 1 4.33538e-11 Iterations, force evaluations = 462 924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5898 | 0.5898 | 0.5898 | 0.0 | 80.03 Neigh | 0.050256 | 0.050256 | 0.050256 | 0.0 | 6.82 Comm | 0.025258 | 0.025258 | 0.025258 | 0.0 | 3.43 Output | 0.00010729 | 0.00010729 | 0.00010729 | 0.0 | 0.01 Modify | 0.00047016 | 0.00047016 | 0.00047016 | 0.0 | 0.06 Other | | 0.07112 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48563 ave 48563 max 48563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48563 Ave neighs/atom = 418.647 Neighbor list builds = 32 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 80402 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80402 -129.14154 -129.14154 8.5568794 -7.4649107 9.7804052 23.355144 -129.14154 0 80500 -129.14156 -129.14156 0.023183551 0.016367029 -0.0079425571 0.061126181 -129.14156 0 80600 -129.14156 -129.14156 0.0020191681 0.0048787954 0.0025274734 -0.0013487646 -129.14156 0 80700 -129.14156 -129.14156 -6.5418587e-06 -1.8632102e-05 -2.855201e-05 2.7558536e-05 -129.14156 0 80800 -129.14156 -129.14156 1.1266984e-09 -1.7055569e-09 1.9960508e-09 3.0896014e-09 -129.14156 0 80834 -129.14156 -129.14156 -3.6633412e-09 -6.0013831e-09 -9.7037811e-11 -4.8916026e-09 -129.14156 0 Loop time of 0.60942 on 1 procs for 432 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.141535879 -129.141561621 -129.141561621 Force two-norm initial, final = 0.0752208 2.18765e-11 Force max component initial, final = 0.0652898 1.67776e-11 Final line search alpha, max atom move = 1 1.67776e-11 Iterations, force evaluations = 432 864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50487 | 0.50487 | 0.50487 | 0.0 | 82.85 Neigh | 0.017616 | 0.017616 | 0.017616 | 0.0 | 2.89 Comm | 0.023657 | 0.023657 | 0.023657 | 0.0 | 3.88 Output | 9.1791e-05 | 9.1791e-05 | 9.1791e-05 | 0.0 | 0.02 Modify | 0.00043249 | 0.00043249 | 0.00043249 | 0.0 | 0.07 Other | | 0.06275 | | | 10.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48563 ave 48563 max 48563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48563 Ave neighs/atom = 418.647 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 80834 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80834 -129.13694 -129.13694 9.9473981 -4.0465139 9.5163093 24.372399 -129.13694 0 80900 -129.13697 -129.13697 -1.3645554 -2.4102615 -1.4808898 -0.20251482 -129.13697 0 81000 -129.13697 -129.13697 -0.11257311 -0.263162 0.68606814 -0.76062547 -129.13697 0 81100 -129.13697 -129.13697 0.120911 0.22367713 0.11474201 0.024313866 -129.13697 0 81200 -129.13697 -129.13697 -0.019655915 -0.039584175 -0.027270097 0.0078865275 -129.13697 0 81300 -129.13697 -129.13697 -1.354911e-05 -2.045343e-05 -2.5494031e-05 5.3001304e-06 -129.13697 0 81400 -129.13697 -129.13697 1.7786051e-07 2.647626e-07 2.2858016e-07 4.0238754e-08 -129.13697 0 81500 -129.13697 -129.13697 -2.2608825e-09 -1.8174073e-09 -1.0413313e-09 -3.923909e-09 -129.13697 0 81581 -129.13697 -129.13697 -1.8927654e-08 -1.9232975e-08 -1.7382392e-08 -2.0167596e-08 -129.13697 0 Loop time of 1.27561 on 1 procs for 747 steps with 116 atoms 86.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.136942623 -129.136967387 -129.136967387 Force two-norm initial, final = 0.0753136 9.45567e-11 Force max component initial, final = 0.0681352 5.63802e-11 Final line search alpha, max atom move = 1 5.63802e-11 Iterations, force evaluations = 747 1494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0769 | 1.0769 | 1.0769 | 0.0 | 84.42 Neigh | 0.019077 | 0.019077 | 0.019077 | 0.0 | 1.50 Comm | 0.040354 | 0.040354 | 0.040354 | 0.0 | 3.16 Output | 0.00017858 | 0.00017858 | 0.00017858 | 0.0 | 0.01 Modify | 0.0008142 | 0.0008142 | 0.0008142 | 0.0 | 0.06 Other | | 0.1383 | | | 10.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48563 ave 48563 max 48563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48563 Ave neighs/atom = 418.647 Neighbor list builds = 22 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 81581 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81581 -129.13263 -129.13263 7.9483539 -5.7352076 8.5767775 21.003492 -129.13263 0 81600 -129.13265 -129.13265 2.1751716 1.6421669 2.3463599 2.536988 -129.13265 0 81700 -129.13265 -129.13265 -0.0094059721 -0.026339746 -0.0071525463 0.0052743758 -129.13265 0 81800 -129.13265 -129.13265 -5.6858502e-06 -6.3226383e-06 -4.409939e-06 -6.3249734e-06 -129.13265 0 81900 -129.13265 -129.13265 2.6106429e-08 2.1950921e-08 2.476959e-08 3.1598775e-08 -129.13265 0 81921 -129.13265 -129.13265 5.3528342e-09 -2.1547302e-08 1.6924382e-08 2.0681422e-08 -129.13265 0 Loop time of 0.704152 on 1 procs for 340 steps with 116 atoms 76.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.132633363 -129.132653951 -129.132653951 Force two-norm initial, final = 0.0667001 9.9438e-11 Force max component initial, final = 0.0587188 6.0241e-11 Final line search alpha, max atom move = 1 6.0241e-11 Iterations, force evaluations = 340 680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55243 | 0.55243 | 0.55243 | 0.0 | 78.45 Neigh | 0.062053 | 0.062053 | 0.062053 | 0.0 | 8.81 Comm | 0.020002 | 0.020002 | 0.020002 | 0.0 | 2.84 Output | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.01 Modify | 0.00036311 | 0.00036311 | 0.00036311 | 0.0 | 0.05 Other | | 0.06922 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48563 ave 48563 max 48563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48563 Ave neighs/atom = 418.647 Neighbor list builds = 24 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 81921 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81921 -129.1286 -129.1286 7.4448772 -5.3180022 7.9782756 19.674358 -129.1286 0 82000 -129.12861 -129.12861 -0.021989562 0.18239091 -0.15674371 -0.091615887 -129.12861 0 82100 -129.12861 -129.12861 -0.093127338 -0.25058214 0.046602315 -0.075402192 -129.12861 0 82200 -129.12862 -129.12862 -0.015089392 0.00095395017 -0.018080515 -0.02814161 -129.12862 0 82300 -129.12862 -129.12862 0.0052435904 0.0052840208 0.0049326861 0.0055140645 -129.12862 0 82400 -129.12862 -129.12862 2.9807319e-08 2.8298482e-08 3.50814e-08 2.6042075e-08 -129.12862 0 82405 -129.12862 -129.12862 -3.1561145e-07 -4.1166735e-07 -2.8215432e-07 -2.5301269e-07 -129.12862 0 Loop time of 0.727253 on 1 procs for 484 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.128596952 -129.128615002 -129.128615002 Force two-norm initial, final = 0.0623868 1.6102e-09 Force max component initial, final = 0.0550043 1.15095e-09 Final line search alpha, max atom move = 1 1.15095e-09 Iterations, force evaluations = 484 968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60801 | 0.60801 | 0.60801 | 0.0 | 83.60 Neigh | 0.012844 | 0.012844 | 0.012844 | 0.0 | 1.77 Comm | 0.02658 | 0.02658 | 0.02658 | 0.0 | 3.65 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.02 Modify | 0.00051999 | 0.00051999 | 0.00051999 | 0.0 | 0.07 Other | | 0.07918 | | | 10.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48563 ave 48563 max 48563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48563 Ave neighs/atom = 418.647 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 82405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82405 -129.12484 -129.12484 6.1813173 -6.9912031 7.33841 18.196745 -129.12484 0 82500 -129.12486 -129.12486 -0.46607839 -0.47550432 -1.1396027 0.21687189 -129.12486 0 82600 -129.12486 -129.12486 0.0025716358 0.00091541255 0.0061634377 0.00063605719 -129.12486 0 82602 -129.12486 -129.12486 3.2216498e-05 -0.00054094748 0.00015780173 0.00047979525 -129.12486 0 Loop time of 0.335529 on 1 procs for 197 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.124841893 -129.124857374 -129.124857374 Force two-norm initial, final = 0.05931 2.67742e-06 Force max component initial, final = 0.0508743 1.51242e-06 Final line search alpha, max atom move = 1 1.51242e-06 Iterations, force evaluations = 197 394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26286 | 0.26286 | 0.26286 | 0.0 | 78.34 Neigh | 0.024154 | 0.024154 | 0.024154 | 0.0 | 7.20 Comm | 0.012787 | 0.012787 | 0.012787 | 0.0 | 3.81 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.02 Modify | 0.00026083 | 0.00026083 | 0.00026083 | 0.0 | 0.08 Other | | 0.03541 | | | 10.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48577 ave 48577 max 48577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48577 Ave neighs/atom = 418.767 Neighbor list builds = 20 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 82602 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82602 -129.12138 -129.12138 6.4002154 -4.5139692 6.7832082 16.931407 -129.12138 0 82700 -129.12139 -129.12139 0.16880554 0.1711764 0.25091854 0.08432167 -129.12139 0 82800 -129.12139 -129.12139 -0.001521897 0.002952251 0.035465628 -0.04298357 -129.12139 0 82900 -129.12139 -129.12139 -0.025925257 -0.035828422 -0.037268752 -0.0046785964 -129.12139 0 83000 -129.12139 -129.12139 0.0042266069 0.010393044 0.0033262777 -0.0010395015 -129.12139 0 83100 -129.12139 -129.12139 0.0039277466 0.0053638106 0.0030059844 0.0034134448 -129.12139 0 83107 -129.12139 -129.12139 -0.0015127179 0.0037944726 -0.0037146026 -0.0046180238 -129.12139 0 Loop time of 0.987675 on 1 procs for 505 steps with 116 atoms 74.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.121378801 -129.121392414 -129.121392414 Force two-norm initial, final = 0.0535644 2.13801e-05 Force max component initial, final = 0.0473376 1.29113e-05 Final line search alpha, max atom move = 1 1.29113e-05 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80783 | 0.80783 | 0.80783 | 0.0 | 81.79 Neigh | 0.0092928 | 0.0092928 | 0.0092928 | 0.0 | 0.94 Comm | 0.029759 | 0.029759 | 0.029759 | 0.0 | 3.01 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.01 Modify | 0.00054455 | 0.00054455 | 0.00054455 | 0.0 | 0.06 Other | | 0.1401 | | | 14.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48577 ave 48577 max 48577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48577 Ave neighs/atom = 418.767 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 83107 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83107 -129.11821 -129.11821 5.8597855 -4.1137082 6.1805083 15.512556 -129.11821 0 83200 -129.11822 -129.11822 2.1776884 2.8584671 2.180445 1.4941531 -129.11822 0 83300 -129.11822 -129.11822 -0.0012400449 -0.001066757 -0.0013965102 -0.0012568677 -129.11822 0 83400 -129.11822 -129.11822 -1.8624944e-05 3.1987396e-05 7.770027e-05 -0.0001655625 -129.11822 0 83500 -129.11822 -129.11822 4.2220792e-09 6.5179025e-06 5.4105113e-06 -1.1915748e-05 -129.11822 0 83552 -129.11822 -129.11822 2.5196887e-10 -4.3552666e-10 2.2760265e-09 -1.0845932e-09 -129.11822 0 Loop time of 1.31303 on 1 procs for 445 steps with 116 atoms 51.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.11821339 -129.118224614 -129.118224614 Force two-norm initial, final = 0.0490286 1.48436e-11 Force max component initial, final = 0.0433716 6.36364e-12 Final line search alpha, max atom move = 1 6.36364e-12 Iterations, force evaluations = 445 890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1705 | 1.1705 | 1.1705 | 0.0 | 89.14 Neigh | 0.011417 | 0.011417 | 0.011417 | 0.0 | 0.87 Comm | 0.028304 | 0.028304 | 0.028304 | 0.0 | 2.16 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.01 Modify | 0.00048161 | 0.00048161 | 0.00048161 | 0.0 | 0.04 Other | | 0.1023 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48619 ave 48619 max 48619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48619 Ave neighs/atom = 419.129 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 83552 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83552 -129.11534 -129.11534 5.3215339 -3.7137846 5.5888926 14.089493 -129.11534 0 83600 -129.11535 -129.11535 0.63188714 0.49769634 0.58358268 0.81438241 -129.11535 0 83700 -129.11535 -129.11535 0.0086699032 0.014012843 0.0043534467 0.0076434197 -129.11535 0 83800 -129.11535 -129.11535 0.00031960463 0.00098453 -0.00016445855 0.00013874244 -129.11535 0 83900 -129.11535 -129.11535 2.1551885e-05 3.0949629e-05 9.9152162e-06 2.3790809e-05 -129.11535 0 83921 -129.11535 -129.11535 -6.1895535e-06 -8.5629999e-06 -8.036303e-06 -1.9693576e-06 -129.11535 0 Loop time of 0.656894 on 1 procs for 369 steps with 116 atoms 89.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.115339861 -129.115349101 -129.115349101 Force two-norm initial, final = 0.0444912 4.90944e-08 Force max component initial, final = 0.0393935 2.39422e-08 Final line search alpha, max atom move = 1 2.39422e-08 Iterations, force evaluations = 369 738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53034 | 0.53034 | 0.53034 | 0.0 | 80.73 Neigh | 0.015253 | 0.015253 | 0.015253 | 0.0 | 2.32 Comm | 0.021664 | 0.021664 | 0.021664 | 0.0 | 3.30 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.02 Modify | 0.00040913 | 0.00040913 | 0.00040913 | 0.0 | 0.06 Other | | 0.08913 | | | 13.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48635 ave 48635 max 48635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48635 Ave neighs/atom = 419.267 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 83921 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83921 -129.11276 -129.11276 4.7752794 -3.312806 4.9945748 12.644069 -129.11276 0 84000 -129.11277 -129.11277 0.067462866 -0.17436186 0.25620612 0.12054434 -129.11277 0 84100 -129.11277 -129.11277 -0.11280654 -0.086867071 -0.08047581 -0.17107675 -129.11277 0 84200 -129.11277 -129.11277 -0.008512797 0.021941856 -0.085493881 0.038013634 -129.11277 0 84300 -129.11277 -129.11277 -0.0029542946 0.020259062 0.036985605 -0.066107551 -129.11277 0 84336 -129.11277 -129.11277 -0.0002346094 -0.0010522573 0.0012335628 -0.00088513372 -129.11277 0 Loop time of 0.794946 on 1 procs for 415 steps with 116 atoms 79.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.112761612 -129.112769051 -129.112769051 Force two-norm initial, final = 0.0398932 7.02093e-06 Force max component initial, final = 0.0353527 3.44907e-06 Final line search alpha, max atom move = 1 3.44907e-06 Iterations, force evaluations = 415 830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68209 | 0.68209 | 0.68209 | 0.0 | 85.80 Neigh | 0.0074618 | 0.0074618 | 0.0074618 | 0.0 | 0.94 Comm | 0.023031 | 0.023031 | 0.023031 | 0.0 | 2.90 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.01 Modify | 0.00043011 | 0.00043011 | 0.00043011 | 0.0 | 0.05 Other | | 0.08183 | | | 10.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48651 ave 48651 max 48651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48651 Ave neighs/atom = 419.405 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 84336 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84336 -129.11048 -129.11048 4.2231684 -2.915304 4.4024943 11.182315 -129.11048 0 84400 -129.11049 -129.11049 0.042551251 0.092965503 0.051312857 -0.016624607 -129.11049 0 84500 -129.11049 -129.11049 -7.1006494e-05 0.00020262666 0.00078799265 -0.0012036388 -129.11049 0 84600 -129.11049 -129.11049 -5.6067923e-06 -9.1226397e-05 -2.0779213e-05 9.5185233e-05 -129.11049 0 84700 -129.11049 -129.11049 3.2973379e-10 -1.0926772e-10 1.0796978e-08 -9.6985088e-09 -129.11049 0 84741 -129.11049 -129.11049 7.7640672e-09 7.3573953e-09 8.6201789e-09 7.3146274e-09 -129.11049 0 Loop time of 0.788191 on 1 procs for 405 steps with 116 atoms 82.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.110481404 -129.110487208 -129.110487208 Force two-norm initial, final = 0.0352575 4.00912e-11 Force max component initial, final = 0.0312661 2.41025e-11 Final line search alpha, max atom move = 1 2.41025e-11 Iterations, force evaluations = 405 810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63915 | 0.63915 | 0.63915 | 0.0 | 81.09 Neigh | 0.015253 | 0.015253 | 0.015253 | 0.0 | 1.94 Comm | 0.036209 | 0.036209 | 0.036209 | 0.0 | 4.59 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.02 Modify | 0.00047421 | 0.00047421 | 0.00047421 | 0.0 | 0.06 Other | | 0.09698 | | | 12.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48651 ave 48651 max 48651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48651 Ave neighs/atom = 419.405 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 84741 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84741 -129.1085 -129.1085 3.6667885 -2.517945 3.8089994 9.709311 -129.1085 0 84800 -129.10851 -129.10851 -0.058158532 0.15850326 -0.081673733 -0.25130513 -129.10851 0 84900 -129.10851 -129.10851 -0.10818821 -0.076179779 -0.13387199 -0.11451286 -129.10851 0 85000 -129.10851 -129.10851 0.16901534 0.2014558 0.13633913 0.1692511 -129.10851 0 85100 -129.10851 -129.10851 0.010800826 0.023758754 0.0032372799 0.0054064431 -129.10851 0 85200 -129.10851 -129.10851 -7.4027739e-05 -0.00044478001 0.00017143481 5.1261987e-05 -129.10851 0 85300 -129.10851 -129.10851 -9.1046421e-06 7.1886329e-07 -5.1178411e-06 -2.2914948e-05 -129.10851 0 85400 -129.10851 -129.10851 -6.9106246e-08 -9.9521773e-08 -7.3424107e-08 -3.4372859e-08 -129.10851 0 85417 -129.10851 -129.10851 1.7903364e-07 1.888314e-07 2.3244179e-07 1.1582772e-07 -129.10851 0 Loop time of 1.49173 on 1 procs for 676 steps with 116 atoms 61.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.108501534 -129.108505919 -129.108505919 Force two-norm initial, final = 0.0305912 9.03807e-10 Force max component initial, final = 0.0271479 6.49929e-10 Final line search alpha, max atom move = 1 6.49929e-10 Iterations, force evaluations = 676 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2863 | 1.2863 | 1.2863 | 0.0 | 86.23 Neigh | 0.01378 | 0.01378 | 0.01378 | 0.0 | 0.92 Comm | 0.05716 | 0.05716 | 0.05716 | 0.0 | 3.83 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.01 Modify | 0.00067759 | 0.00067759 | 0.00067759 | 0.0 | 0.05 Other | | 0.1337 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48667 ave 48667 max 48667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48667 Ave neighs/atom = 419.543 Neighbor list builds = 12 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 85417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85417 -129.10683 -129.10683 4.6013551 -2.023083 3.9703203 11.856828 -129.10683 0 85500 -129.10683 -129.10683 -0.034977422 -0.050455113 -0.0071212037 -0.04735595 -129.10683 0 85600 -129.10683 -129.10683 -0.017435856 -0.010023621 -0.0021203915 -0.040163556 -129.10683 0 85700 -129.10683 -129.10683 -0.00045088783 -0.00064217202 -0.00015294138 -0.00055755008 -129.10683 0 85750 -129.10683 -129.10683 -2.0267828e-06 -1.1859548e-06 1.6990014e-05 -2.1884407e-05 -129.10683 0 Loop time of 0.72991 on 1 procs for 333 steps with 116 atoms 77.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.106825223 -129.106829261 -129.106829261 Force two-norm initial, final = 0.0357798 1.24979e-07 Force max component initial, final = 0.0331528 6.11908e-08 Final line search alpha, max atom move = 1 6.11908e-08 Iterations, force evaluations = 333 666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59603 | 0.59603 | 0.59603 | 0.0 | 81.66 Neigh | 0.010046 | 0.010046 | 0.010046 | 0.0 | 1.38 Comm | 0.020561 | 0.020561 | 0.020561 | 0.0 | 2.82 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.01 Modify | 0.00042367 | 0.00042367 | 0.00042367 | 0.0 | 0.06 Other | | 0.1028 | | | 14.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48651 ave 48651 max 48651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48651 Ave neighs/atom = 419.405 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 85750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85750 -129.10546 -129.10546 3.2861155 -1.6768882 3.0005623 8.5346724 -129.10546 0 85800 -129.10546 -129.10546 -0.20978414 -0.47587994 -0.11201067 -0.041461831 -129.10546 0 85859 -129.10546 -129.10546 0.0064754807 0.018512937 0.0047815518 -0.0038680469 -129.10546 0 Loop time of 0.193211 on 1 procs for 109 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.105457571 -129.105460015 -129.105460015 Force two-norm initial, final = 0.0260829 5.9706e-05 Force max component initial, final = 0.0238641 5.17653e-05 Final line search alpha, max atom move = 1 5.17653e-05 Iterations, force evaluations = 109 218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15758 | 0.15758 | 0.15758 | 0.0 | 81.56 Neigh | 0.0067251 | 0.0067251 | 0.0067251 | 0.0 | 3.48 Comm | 0.0071037 | 0.0071037 | 0.0071037 | 0.0 | 3.68 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.01 Modify | 0.00014067 | 0.00014067 | 0.00014067 | 0.0 | 0.07 Other | | 0.02164 | | | 11.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48651 ave 48651 max 48651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48651 Ave neighs/atom = 419.405 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 85859 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85859 -129.10439 -129.10439 1.9779149 -1.3172373 2.0389295 5.2120526 -129.10439 0 85900 -129.1044 -129.1044 -0.10115331 -0.33569313 0.49582273 -0.46358953 -129.1044 0 86000 -129.1044 -129.1044 -0.0018768974 -0.010153188 -0.0089450832 0.013467579 -129.1044 0 86100 -129.1044 -129.1044 0.0018093161 0.0024283186 0.00097731533 0.0020223143 -129.1044 0 86200 -129.1044 -129.1044 -0.00084246748 -0.0012624839 0.00021700952 -0.0014819281 -129.1044 0 86300 -129.1044 -129.1044 4.6750549e-08 -4.9342621e-07 -3.1963375e-07 9.5331161e-07 -129.1044 0 86338 -129.1044 -129.1044 1.1295361e-09 3.092e-09 -5.3892185e-09 5.6858269e-09 -129.1044 0 Loop time of 0.797478 on 1 procs for 479 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.104394822 -129.104396082 -129.104396082 Force two-norm initial, final = 0.0163963 1.53069e-10 Force max component initial, final = 0.0145737 3.65896e-11 Final line search alpha, max atom move = 1 3.65896e-11 Iterations, force evaluations = 479 958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67507 | 0.67507 | 0.67507 | 0.0 | 84.65 Neigh | 0.003876 | 0.003876 | 0.003876 | 0.0 | 0.49 Comm | 0.028349 | 0.028349 | 0.028349 | 0.0 | 3.55 Output | 0.00014925 | 0.00014925 | 0.00014925 | 0.0 | 0.02 Modify | 0.0005722 | 0.0005722 | 0.0005722 | 0.0 | 0.07 Other | | 0.08947 | | | 11.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48651 ave 48651 max 48651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48651 Ave neighs/atom = 419.405 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 86338 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86338 -129.10364 -129.10364 0.65174369 -2.3559116 1.0666792 3.2444635 -129.10364 0 86400 -129.10364 -129.10364 -0.024504514 -0.057507939 -0.040731204 0.024725601 -129.10364 0 86500 -129.10364 -129.10364 -0.0081694686 -0.03203587 -0.0040007393 0.011528204 -129.10364 0 86600 -129.10364 -129.10364 -0.023438583 0.0028236269 -0.015800362 -0.057339012 -129.10364 0 86700 -129.10364 -129.10364 0.00077559608 -0.019961246 0.028277774 -0.0059897396 -129.10364 0 86800 -129.10364 -129.10364 1.6864941e-06 1.3872352e-06 1.1846663e-06 2.4875807e-06 -129.10364 0 86900 -129.10364 -129.10364 -3.1348479e-09 -4.5491211e-09 -4.704671e-09 -1.5075157e-10 -129.10364 0 86972 -129.10364 -129.10364 -1.674468e-09 -1.6973681e-09 -8.1115616e-10 -2.5148797e-09 -129.10364 0 Loop time of 1.22059 on 1 procs for 634 steps with 116 atoms 85.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.103643055 -129.103643629 -129.103643629 Force two-norm initial, final = 0.0118123 9.33831e-12 Force max component initial, final = 0.00907209 7.03203e-12 Final line search alpha, max atom move = 1 7.03203e-12 Iterations, force evaluations = 634 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98292 | 0.98292 | 0.98292 | 0.0 | 80.53 Neigh | 0.0025229 | 0.0025229 | 0.0025229 | 0.0 | 0.21 Comm | 0.052743 | 0.052743 | 0.052743 | 0.0 | 4.32 Output | 0.00017476 | 0.00017476 | 0.00017476 | 0.0 | 0.01 Modify | 0.00080442 | 0.00080442 | 0.00080442 | 0.0 | 0.07 Other | | 0.1814 | | | 14.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48651 ave 48651 max 48651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48651 Ave neighs/atom = 419.405 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 86972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86972 -129.1032 -129.1032 0.82879072 -0.56553506 0.85441395 2.1974933 -129.1032 0 87000 -129.1032 -129.1032 0.0028016398 0.0016828966 0.0038595937 0.0028624291 -129.1032 0 87100 -129.1032 -129.1032 0.0096177387 0.0085329365 0.010043412 0.010276867 -129.1032 0 87200 -129.1032 -129.1032 0.0024748136 -0.0042547033 0.0040592129 0.0076199311 -129.1032 0 87238 -129.1032 -129.1032 0.0004851865 -0.0016109893 0.00090302635 0.0021635225 -129.1032 0 Loop time of 0.444123 on 1 procs for 266 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.103200608 -129.103200834 -129.103200834 Force two-norm initial, final = 0.00691492 1.84906e-05 Force max component initial, final = 0.00614459 6.0496e-06 Final line search alpha, max atom move = 1 6.0496e-06 Iterations, force evaluations = 266 532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37403 | 0.37403 | 0.37403 | 0.0 | 84.22 Neigh | 0.0024881 | 0.0024881 | 0.0024881 | 0.0 | 0.56 Comm | 0.016172 | 0.016172 | 0.016172 | 0.0 | 3.64 Output | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.02 Modify | 0.00031853 | 0.00031853 | 0.00031853 | 0.0 | 0.07 Other | | 0.051 | | | 11.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48643 ave 48643 max 48643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48643 Ave neighs/atom = 419.336 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 87238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87238 -129.10307 -129.10307 0.25945743 -0.17887296 0.2680927 0.68915254 -129.10307 0 87300 -129.10307 -129.10307 0.0016401252 0.00140274 0.0015198979 0.0019977378 -129.10307 0 87400 -129.10307 -129.10307 1.3639679e-05 1.6661354e-05 1.4129754e-05 1.0127929e-05 -129.10307 0 87500 -129.10307 -129.10307 7.9960234e-09 2.7027988e-08 4.5915928e-08 -4.8955846e-08 -129.10307 0 87600 -129.10307 -129.10307 -1.5878377e-09 -4.3253926e-09 -2.3909744e-10 -1.9902296e-10 -129.10307 0 87628 -129.10307 -129.10307 -3.193978e-09 1.8455295e-09 -3.6394249e-09 -7.7880388e-09 -129.10307 0 Loop time of 0.706288 on 1 procs for 390 steps with 116 atoms 91.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.103065525 -129.103065547 -129.103065547 Force two-norm initial, final = 0.00217154 2.51143e-11 Force max component initial, final = 0.001927 2.17768e-11 Final line search alpha, max atom move = 1 2.17768e-11 Iterations, force evaluations = 390 780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59577 | 0.59577 | 0.59577 | 0.0 | 84.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035295 | 0.035295 | 0.035295 | 0.0 | 5.00 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.02 Modify | 0.00046372 | 0.00046372 | 0.00046372 | 0.0 | 0.07 Other | | 0.07464 | | | 10.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48643 ave 48643 max 48643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48643 Ave neighs/atom = 419.336 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 87628 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87628 -129.10324 -129.10324 -0.3107767 0.21061138 -0.31955769 -0.82338378 -129.10324 0 87700 -129.10324 -129.10324 0.0047661791 -0.012388813 0.033387972 -0.0067006215 -129.10324 0 87800 -129.10324 -129.10324 0.00043872778 0.00060516821 0.00040224334 0.0003087718 -129.10324 0 87826 -129.10324 -129.10324 0.00058063034 0.00022739782 0.0038545449 -0.0023400517 -129.10324 0 Loop time of 0.328203 on 1 procs for 198 steps with 116 atoms 93.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.103237867 -129.103237898 -129.103237898 Force two-norm initial, final = 0.00258759 1.27839e-05 Force max component initial, final = 0.00230234 1.0778e-05 Final line search alpha, max atom move = 1 1.0778e-05 Iterations, force evaluations = 198 396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2789 | 0.2789 | 0.2789 | 0.0 | 84.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011711 | 0.011711 | 0.011711 | 0.0 | 3.57 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.02 Modify | 0.00022459 | 0.00022459 | 0.00022459 | 0.0 | 0.07 Other | | 0.03731 | | | 11.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48643 ave 48643 max 48643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48643 Ave neighs/atom = 419.336 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 87826 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87826 -129.10372 -129.10372 -0.87925408 0.59857452 -0.90208512 -2.3342516 -129.10372 0 87900 -129.10372 -129.10372 -0.030272057 -0.049691316 -0.070007094 0.028882238 -129.10372 0 88000 -129.10372 -129.10372 -0.014471794 -0.034207998 -0.010243815 0.0010364296 -129.10372 0 88100 -129.10372 -129.10372 -0.0023546338 -0.0035907787 -0.0040809522 0.00060782965 -129.10372 0 88174 -129.10372 -129.10372 -0.0054371056 -0.0063916203 0.00313447 -0.013054167 -129.10372 0 Loop time of 0.583329 on 1 procs for 348 steps with 116 atoms 95.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.103717487 -129.103717739 -129.103717739 Force two-norm initial, final = 0.00733536 4.21885e-05 Force max component initial, final = 0.00652701 3.65019e-05 Final line search alpha, max atom move = 1 3.65019e-05 Iterations, force evaluations = 348 696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49385 | 0.49385 | 0.49385 | 0.0 | 84.66 Neigh | 0.0025349 | 0.0025349 | 0.0025349 | 0.0 | 0.43 Comm | 0.020289 | 0.020289 | 0.020289 | 0.0 | 3.48 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.02 Modify | 0.0004313 | 0.0004313 | 0.0004313 | 0.0 | 0.07 Other | | 0.06613 | | | 11.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48651 ave 48651 max 48651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48651 Ave neighs/atom = 419.405 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 88174 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88174 -129.10451 -129.10451 -0.70771174 2.3800387 -1.1141466 -3.3890273 -129.10451 0 88200 -129.10451 -129.10451 -0.12704854 0.3082339 -0.53068301 -0.15869651 -129.10451 0 88300 -129.10451 -129.10451 -0.029240651 -0.033920295 -0.02487062 -0.028931038 -129.10451 0 88400 -129.10451 -129.10451 -0.012094485 -0.0090395601 -0.021527976 -0.0057159199 -129.10451 0 88500 -129.10451 -129.10451 -0.0070250682 -0.014379247 0.00075984701 -0.0074558049 -129.10451 0 88600 -129.10451 -129.10451 0.00026014833 -3.9125759e-05 -0.0013614496 0.0021810203 -129.10451 0 88630 -129.10451 -129.10451 1.3741155e-05 2.0947961e-05 -1.3120725e-06 2.1587576e-05 -129.10451 0 Loop time of 0.780468 on 1 procs for 456 steps with 116 atoms 94.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.104507737 -129.104508347 -129.104508347 Force two-norm initial, final = 0.0122075 1.39155e-07 Force max component initial, final = 0.00947633 6.03629e-08 Final line search alpha, max atom move = 1 6.03629e-08 Iterations, force evaluations = 456 912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66613 | 0.66613 | 0.66613 | 0.0 | 85.35 Neigh | 0.002486 | 0.002486 | 0.002486 | 0.0 | 0.32 Comm | 0.026633 | 0.026633 | 0.026633 | 0.0 | 3.41 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.02 Modify | 0.00051999 | 0.00051999 | 0.00051999 | 0.0 | 0.07 Other | | 0.08456 | | | 10.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48651 ave 48651 max 48651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48651 Ave neighs/atom = 419.405 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 88630 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88630 -129.10561 -129.10561 -2.018702 1.3659318 -2.0814991 -5.3405387 -129.10561 0 88700 -129.10561 -129.10561 0.009021618 0.047649401 -0.023228584 0.0026440371 -129.10561 0 88800 -129.10561 -129.10561 0.0010900877 -0.00012680193 0.0021964481 0.0012006168 -129.10561 0 88900 -129.10561 -129.10561 8.087065e-06 2.4969041e-05 -3.7315179e-05 3.6607333e-05 -129.10561 0 89000 -129.10561 -129.10561 -2.7315528e-08 -9.446305e-08 1.0621473e-07 -9.3698263e-08 -129.10561 0 89100 -129.10561 -129.10561 -1.2205899e-08 1.7269689e-08 -3.060837e-08 -2.3279014e-08 -129.10561 0 89108 -129.10561 -129.10561 2.041484e-09 1.4205409e-08 -4.8328781e-09 -3.2480787e-09 -129.10561 0 Loop time of 0.786677 on 1 procs for 478 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.105607906 -129.105609231 -129.105609231 Force two-norm initial, final = 0.0167992 4.51956e-11 Force max component initial, final = 0.0149331 3.97205e-11 Final line search alpha, max atom move = 1 3.97205e-11 Iterations, force evaluations = 478 956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.662 | 0.662 | 0.662 | 0.0 | 84.15 Neigh | 0.004179 | 0.004179 | 0.004179 | 0.0 | 0.53 Comm | 0.028296 | 0.028296 | 0.028296 | 0.0 | 3.60 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.02 Modify | 0.00057483 | 0.00057483 | 0.00057483 | 0.0 | 0.07 Other | | 0.09148 | | | 11.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48651 ave 48651 max 48651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48651 Ave neighs/atom = 419.405 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 89108 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89108 -129.10701 -129.10701 -2.5818024 1.7547867 -2.667296 -6.832898 -129.10701 0 89200 -129.10702 -129.10702 -0.011015757 -0.010397409 -0.011277449 -0.011372413 -129.10702 0 89300 -129.10702 -129.10702 9.6340415e-06 1.2236648e-05 7.8177323e-06 8.8477444e-06 -129.10702 0 89400 -129.10702 -129.10702 9.0936734e-08 -8.4079764e-08 8.5714699e-07 -5.0025703e-07 -129.10702 0 89500 -129.10702 -129.10702 -2.5952925e-10 5.3514709e-10 1.1140095e-09 -2.4277444e-09 -129.10702 0 89509 -129.10702 -129.10702 1.9764231e-10 1.5024438e-09 -1.6014302e-09 6.9191334e-10 -129.10702 0 Loop time of 0.78511 on 1 procs for 401 steps with 116 atoms 86.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.107013171 -129.107015344 -129.107015344 Force two-norm initial, final = 0.0215027 1.16844e-11 Force max component initial, final = 0.0191059 4.47782e-12 Final line search alpha, max atom move = 1 4.47782e-12 Iterations, force evaluations = 401 802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65299 | 0.65299 | 0.65299 | 0.0 | 83.17 Neigh | 0.0060272 | 0.0060272 | 0.0060272 | 0.0 | 0.77 Comm | 0.024968 | 0.024968 | 0.024968 | 0.0 | 3.18 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.02 Modify | 0.00048828 | 0.00048828 | 0.00048828 | 0.0 | 0.06 Other | | 0.1005 | | | 12.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48651 ave 48651 max 48651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48651 Ave neighs/atom = 419.405 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 89509 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89509 -129.10872 -129.10872 -3.1416198 2.144566 -3.2531233 -8.3163019 -129.10872 0 89600 -129.10873 -129.10873 2.1975478e-06 -0.0016327333 0.0033816534 -0.0017423274 -129.10873 0 89700 -129.10873 -129.10873 -9.5929577e-07 2.6942197e-05 1.1829471e-05 -4.1649555e-05 -129.10873 0 89800 -129.10873 -129.10873 8.2248053e-09 6.14706e-09 6.8376644e-09 1.1689692e-08 -129.10873 0 89872 -129.10873 -129.10873 -2.9430414e-10 -3.7464041e-11 -2.5101907e-10 -5.944293e-10 -129.10873 0 Loop time of 0.603564 on 1 procs for 363 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.108722138 -129.108725362 -129.108725362 Force two-norm initial, final = 0.0261835 4.01242e-12 Force max component initial, final = 0.0232535 1.66211e-12 Final line search alpha, max atom move = 1 1.66211e-12 Iterations, force evaluations = 363 726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50273 | 0.50273 | 0.50273 | 0.0 | 83.29 Neigh | 0.0097828 | 0.0097828 | 0.0097828 | 0.0 | 1.62 Comm | 0.02186 | 0.02186 | 0.02186 | 0.0 | 3.62 Output | 7.6771e-05 | 7.6771e-05 | 7.6771e-05 | 0.0 | 0.01 Modify | 0.00041437 | 0.00041437 | 0.00041437 | 0.0 | 0.07 Other | | 0.0687 | | | 11.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48667 ave 48667 max 48667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48667 Ave neighs/atom = 419.543 Neighbor list builds = 8 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 89872 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89872 -129.11073 -129.11073 -3.6974735 2.5355115 -3.839057 -9.7888749 -129.11073 0 89900 -129.11074 -129.11074 -0.068020414 -0.060098574 0.017879537 -0.1618422 -129.11074 0 90000 -129.11074 -129.11074 0.010800845 0.03559248 0.0024127774 -0.0056027234 -129.11074 0 90100 -129.11074 -129.11074 -0.0085405637 0.023682923 -0.040117277 -0.009187337 -129.11074 0 90200 -129.11074 -129.11074 0.0012473933 0.0043449367 -0.0018138541 0.0012110974 -129.11074 0 90277 -129.11074 -129.11074 -0.00014460411 -0.00015555159 -0.0001245847 -0.00015367604 -129.11074 0 Loop time of 0.712327 on 1 procs for 405 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.11073316 -129.110737631 -129.110737631 Force two-norm initial, final = 0.030837 7.14955e-07 Force max component initial, final = 0.0273708 4.34933e-07 Final line search alpha, max atom move = 1 4.34933e-07 Iterations, force evaluations = 405 810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59276 | 0.59276 | 0.59276 | 0.0 | 83.21 Neigh | 0.011836 | 0.011836 | 0.011836 | 0.0 | 1.66 Comm | 0.026026 | 0.026026 | 0.026026 | 0.0 | 3.65 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.02 Modify | 0.00052047 | 0.00052047 | 0.00052047 | 0.0 | 0.07 Other | | 0.08106 | | | 11.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48667 ave 48667 max 48667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48667 Ave neighs/atom = 419.543 Neighbor list builds = 10 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 90277 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90277 -129.11304 -129.11304 -4.2487819 2.9277315 -4.4252846 -11.248793 -129.11304 0 90300 -129.11305 -129.11305 1.606293 1.5267833 0.53686302 2.7552325 -129.11305 0 90400 -129.11305 -129.11305 0.044914792 -0.04183949 0.13216223 0.044421638 -129.11305 0 90500 -129.11305 -129.11305 0.054156298 0.14913774 0.035656088 -0.022324934 -129.11305 0 90600 -129.11305 -129.11305 -0.013711516 -0.0062905218 -0.035658945 0.00081491914 -129.11305 0 90700 -129.11305 -129.11305 -0.00046401093 -0.00090803922 -0.0010888305 0.00060483688 -129.11305 0 90800 -129.11305 -129.11305 1.8645494e-06 1.955977e-06 4.1406238e-07 3.2236087e-06 -129.11305 0 90900 -129.11305 -129.11305 1.643381e-09 -1.3820359e-07 6.7190643e-08 7.5943092e-08 -129.11305 0 91000 -129.11305 -129.11305 8.111438e-09 1.7469284e-08 -2.7842057e-09 9.6492354e-09 -129.11305 0 91039 -129.11305 -129.11305 -4.411853e-10 -1.1990608e-09 -1.4582097e-09 1.3337145e-09 -129.11305 0 Loop time of 1.32317 on 1 procs for 762 steps with 116 atoms 92.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.113044242 -129.113050154 -129.113050154 Force two-norm initial, final = 0.0354588 6.96216e-12 Force max component initial, final = 0.0314525 4.07723e-12 Final line search alpha, max atom move = 1 4.07723e-12 Iterations, force evaluations = 762 1524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1101 | 1.1101 | 1.1101 | 0.0 | 83.90 Neigh | 0.015901 | 0.015901 | 0.015901 | 0.0 | 1.20 Comm | 0.044919 | 0.044919 | 0.044919 | 0.0 | 3.39 Output | 0.00024319 | 0.00024319 | 0.00024319 | 0.0 | 0.02 Modify | 0.00091624 | 0.00091624 | 0.00091624 | 0.0 | 0.07 Other | | 0.1511 | | | 11.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48651 ave 48651 max 48651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48651 Ave neighs/atom = 419.405 Neighbor list builds = 14 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 91039 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91039 -129.11565 -129.11565 -4.7943457 3.3219574 -5.0114774 -12.693517 -129.11565 0 91100 -129.11566 -129.11566 -0.029633612 -0.22032037 -0.16585988 0.29727941 -129.11566 0 91200 -129.11566 -129.11566 -0.0082904204 0.063961418 -0.065900385 -0.022932295 -129.11566 0 91300 -129.11566 -129.11566 -0.0020002655 -0.0022824073 -0.0055194873 0.0018010982 -129.11566 0 91365 -129.11566 -129.11566 -0.00068156372 0.00029523022 0.002591425 -0.0049313464 -129.11566 0 Loop time of 0.681375 on 1 procs for 326 steps with 116 atoms 76.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.11565302 -129.115660558 -129.115660558 Force two-norm initial, final = 0.0400425 1.94666e-05 Force max component initial, final = 0.0354917 1.37883e-05 Final line search alpha, max atom move = 1 1.37883e-05 Iterations, force evaluations = 326 652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55288 | 0.55288 | 0.55288 | 0.0 | 81.14 Neigh | 0.014019 | 0.014019 | 0.014019 | 0.0 | 2.06 Comm | 0.043445 | 0.043445 | 0.043445 | 0.0 | 6.38 Output | 8.3685e-05 | 8.3685e-05 | 8.3685e-05 | 0.0 | 0.01 Modify | 0.00038648 | 0.00038648 | 0.00038648 | 0.0 | 0.06 Other | | 0.07056 | | | 10.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48651 ave 48651 max 48651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48651 Ave neighs/atom = 419.405 Neighbor list builds = 12 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 91365 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91365 -129.11856 -129.11856 -5.3344523 3.7182692 -5.5954213 -14.126205 -129.11856 0 91400 -129.11857 -129.11857 -0.2271542 -0.31247366 -0.13038198 -0.23860696 -129.11857 0 91500 -129.11857 -129.11857 0.0045861768 0.0308739 -0.013721212 -0.0033941575 -129.11857 0 91600 -129.11857 -129.11857 6.9153831e-05 2.0595803e-05 1.221216e-05 0.00017465353 -129.11857 0 91700 -129.11857 -129.11857 4.4779464e-06 3.1046133e-07 2.460517e-05 -1.1481793e-05 -129.11857 0 91800 -129.11857 -129.11857 6.7152928e-08 1.0519893e-07 6.6490476e-08 2.9769378e-08 -129.11857 0 91814 -129.11857 -129.11857 2.4306482e-09 -3.4111715e-11 5.0691127e-09 2.2569436e-09 -129.11857 0 Loop time of 1.33313 on 1 procs for 449 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.118556723 -129.118566074 -129.118566074 Force two-norm initial, final = 0.0445935 2.55625e-11 Force max component initial, final = 0.039497 1.41731e-11 Final line search alpha, max atom move = 1 1.41731e-11 Iterations, force evaluations = 449 898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1441 | 1.1441 | 1.1441 | 0.0 | 85.82 Neigh | 0.028634 | 0.028634 | 0.028634 | 0.0 | 2.15 Comm | 0.048021 | 0.048021 | 0.048021 | 0.0 | 3.60 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.01 Modify | 0.00048566 | 0.00048566 | 0.00048566 | 0.0 | 0.04 Other | | 0.1117 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48651 ave 48651 max 48651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48651 Ave neighs/atom = 419.405 Neighbor list builds = 14 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 91814 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91814 -129.12175 -129.12175 -6.6145989 2.5006539 -6.3523477 -15.992103 -129.12175 0 91900 -129.12176 -129.12176 0.14131273 0.15358925 0.10194974 0.16839921 -129.12176 0 92000 -129.12176 -129.12176 0.044808087 0.073988112 -0.012554523 0.072990672 -129.12176 0 92100 -129.12176 -129.12176 0.0088302982 0.0076006515 0.028563103 -0.00967286 -129.12176 0 92200 -129.12176 -129.12176 0.0025791882 0.011674876 0.0074091905 -0.011346502 -129.12176 0 92300 -129.12176 -129.12176 -6.5085034e-06 -3.1700452e-06 -8.2828375e-06 -8.0726275e-06 -129.12176 0 92318 -129.12176 -129.12176 1.4323686e-07 3.1800324e-07 1.6267553e-08 9.5439776e-08 -129.12176 0 Loop time of 1.19326 on 1 procs for 504 steps with 116 atoms 66.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.121752789 -129.121764435 -129.121764435 Force two-norm initial, final = 0.0495652 9.90078e-10 Force max component initial, final = 0.0447133 8.89105e-10 Final line search alpha, max atom move = 1 8.89105e-10 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0453 | 1.0453 | 1.0453 | 0.0 | 87.60 Neigh | 0.018791 | 0.018791 | 0.018791 | 0.0 | 1.57 Comm | 0.029191 | 0.029191 | 0.029191 | 0.0 | 2.45 Output | 0.00012231 | 0.00012231 | 0.00012231 | 0.0 | 0.01 Modify | 0.00055504 | 0.00055504 | 0.00055504 | 0.0 | 0.05 Other | | 0.09926 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48651 ave 48651 max 48651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48651 Ave neighs/atom = 419.405 Neighbor list builds = 16 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 92318 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92318 -129.12525 -129.12525 -7.1489929 3.6636881 -7.1537074 -17.956959 -129.12525 0 92400 -129.12526 -129.12526 -0.25547729 -0.64180645 0.19264367 -0.31726908 -129.12526 0 92500 -129.12526 -129.12526 -0.28469827 0.043878306 -0.99925025 0.10127713 -129.12526 0 92600 -129.12526 -129.12526 0.3437896 0.36988375 0.14960375 0.5118813 -129.12526 0 92700 -129.12526 -129.12526 0.069797907 0.089385054 0.086231627 0.033777039 -129.12526 0 92783 -129.12526 -129.12526 0.0020302059 0.00093861035 0.0042026978 0.0009493097 -129.12526 0 Loop time of 0.9824 on 1 procs for 465 steps with 116 atoms 78.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.125250931 -129.125264956 -129.125264956 Force two-norm initial, final = 0.056008 1.23576e-05 Force max component initial, final = 0.050206 1.17502e-05 Final line search alpha, max atom move = 1 1.17502e-05 Iterations, force evaluations = 465 930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83311 | 0.83311 | 0.83311 | 0.0 | 84.80 Neigh | 0.019351 | 0.019351 | 0.019351 | 0.0 | 1.97 Comm | 0.02945 | 0.02945 | 0.02945 | 0.0 | 3.00 Output | 9.2745e-05 | 9.2745e-05 | 9.2745e-05 | 0.0 | 0.01 Modify | 0.00056648 | 0.00056648 | 0.00056648 | 0.0 | 0.06 Other | | 0.09983 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48638 ave 48638 max 48638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48638 Ave neighs/atom = 419.293 Neighbor list builds = 16 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 92783 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92783 -129.12904 -129.12904 -6.1737603 6.975928 -7.3203493 -18.17686 -129.12904 0 92800 -129.12906 -129.12906 -0.063809852 2.1215448 0.28804362 -2.601018 -129.12906 0 92900 -129.12906 -129.12906 -0.0049008943 0.65136282 -0.085610511 -0.58045499 -129.12906 0 93000 -129.12906 -129.12906 0.11928131 0.071656669 -0.078350791 0.36453807 -129.12906 0 93100 -129.12906 -129.12906 -0.061624329 0.045262521 -0.001933676 -0.22820183 -129.12906 0 93200 -129.12906 -129.12906 0.0079696861 0.0016841833 0.020221327 0.0020035476 -129.12906 0 93300 -129.12906 -129.12906 1.3379731e-05 4.0156554e-05 -9.8848396e-06 9.867478e-06 -129.12906 0 93400 -129.12906 -129.12906 4.9502498e-08 2.6772049e-08 8.3666271e-09 1.1336882e-07 -129.12906 0 93498 -129.12906 -129.12906 3.003583e-10 -2.444536e-10 6.8520733e-10 4.6032117e-10 -129.12906 0 Loop time of 1.2571 on 1 procs for 715 steps with 116 atoms 94.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.129043194 -129.129058769 -129.129058769 Force two-norm initial, final = 0.0592259 3.49244e-12 Force max component initial, final = 0.0508198 1.91571e-12 Final line search alpha, max atom move = 1 1.91571e-12 Iterations, force evaluations = 715 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0516 | 1.0516 | 1.0516 | 0.0 | 83.65 Neigh | 0.02295 | 0.02295 | 0.02295 | 0.0 | 1.83 Comm | 0.044421 | 0.044421 | 0.044421 | 0.0 | 3.53 Output | 0.00023246 | 0.00023246 | 0.00023246 | 0.0 | 0.02 Modify | 0.00089002 | 0.00089002 | 0.00089002 | 0.0 | 0.07 Other | | 0.1371 | | | 10.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48638 ave 48638 max 48638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48638 Ave neighs/atom = 419.293 Neighbor list builds = 18 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 93498 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 93498 -129.13311 -129.13311 -7.4294821 5.2964561 -7.9534322 -19.63147 -129.13311 0 93500 -129.13312 -129.13312 -2.0873532 -3.0415979 -2.6319324 -0.58852927 -129.13312 0 93600 -129.13313 -129.13313 0.098039316 -0.3765 0.43535112 0.23526683 -129.13313 0 93700 -129.13313 -129.13313 -0.19028849 -0.52939304 0.37402611 -0.41549854 -129.13313 0 93800 -129.13313 -129.13313 0.1511903 0.2178415 0.35607547 -0.12034606 -129.13313 0 93900 -129.13313 -129.13313 0.027822349 -0.047478339 0.080087535 0.050857852 -129.13313 0 94000 -129.13313 -129.13313 3.981342e-05 -5.0627405e-06 6.755449e-05 5.6948511e-05 -129.13313 0 94100 -129.13313 -129.13313 1.8169324e-05 1.9075924e-05 1.8187294e-05 1.7244753e-05 -129.13313 0 94200 -129.13313 -129.13313 -8.2656811e-09 -2.8066647e-09 -1.2727071e-08 -9.2633079e-09 -129.13313 0 94299 -129.13313 -129.13313 1.9481963e-09 -2.2490472e-09 1.3425374e-10 7.9593824e-09 -129.13313 0 Loop time of 1.34726 on 1 procs for 801 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.13311468 -129.133132814 -129.133132814 Force two-norm initial, final = 0.062234 2.31825e-11 Force max component initial, final = 0.0548857 2.22529e-11 Final line search alpha, max atom move = 1 2.22529e-11 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1267 | 1.1267 | 1.1267 | 0.0 | 83.63 Neigh | 0.02113 | 0.02113 | 0.02113 | 0.0 | 1.57 Comm | 0.048743 | 0.048743 | 0.048743 | 0.0 | 3.62 Output | 0.00024247 | 0.00024247 | 0.00024247 | 0.0 | 0.02 Modify | 0.00093985 | 0.00093985 | 0.00093985 | 0.0 | 0.07 Other | | 0.1495 | | | 11.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48638 ave 48638 max 48638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48638 Ave neighs/atom = 419.293 Neighbor list builds = 18 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 94299 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 94299 -129.13746 -129.13746 -7.923502 5.7064922 -8.5407976 -20.9362 -129.13746 0 94300 -129.13746 -129.13746 3.4157594 7.5719993 2.1766276 0.49865141 -129.13746 0 94400 -129.13748 -129.13748 -0.12469197 -0.074724518 0.013883912 -0.31323529 -129.13748 0 94500 -129.13748 -129.13748 -0.015902509 0.0050614847 -0.26160167 0.20883266 -129.13748 0 94600 -129.13748 -129.13748 0.069638415 0.092200051 -0.0037364072 0.1204516 -129.13748 0 94700 -129.13748 -129.13748 -0.0064386348 0.0074418541 0.055328439 -0.082086197 -129.13748 0 94800 -129.13748 -129.13748 0.0045770378 0.019570967 0.00071550461 -0.0065553579 -129.13748 0 94900 -129.13748 -129.13748 0.007418349 0.010298758 -0.0025008107 0.014457099 -129.13748 0 95000 -129.13748 -129.13748 0.00018111818 0.00012130255 0.0013641351 -0.0009420831 -129.13748 0 95041 -129.13748 -129.13748 -1.0566306e-05 8.3485374e-05 8.223166e-05 -0.00019741595 -129.13748 0 Loop time of 1.30521 on 1 procs for 742 steps with 116 atoms 95.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.137460255 -129.137481277 -129.137481277 Force two-norm initial, final = 0.0664683 6.64563e-07 Force max component initial, final = 0.0585322 5.51925e-07 Final line search alpha, max atom move = 1 5.51925e-07 Iterations, force evaluations = 742 1484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0838 | 1.0838 | 1.0838 | 0.0 | 83.03 Neigh | 0.033172 | 0.033172 | 0.033172 | 0.0 | 2.54 Comm | 0.046014 | 0.046014 | 0.046014 | 0.0 | 3.53 Output | 0.0002346 | 0.0002346 | 0.0002346 | 0.0 | 0.02 Modify | 0.00086808 | 0.00086808 | 0.00086808 | 0.0 | 0.07 Other | | 0.1411 | | | 10.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48638 ave 48638 max 48638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48638 Ave neighs/atom = 419.293 Neighbor list builds = 28 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 95041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 95041 -129.14209 -129.14209 -9.1639391 5.0616167 -9.2996633 -23.253771 -129.14209 0 95100 -129.14211 -129.14211 -0.2967042 -0.65558697 -0.30676364 0.072238013 -129.14211 0 95200 -129.14211 -129.14211 0.021008867 0.017209693 0.023663636 0.02215327 -129.14211 0 95243 -129.14211 -129.14211 0.00021009567 9.6604381e-05 0.00024054582 0.0002931368 -129.14211 0 Loop time of 0.444644 on 1 procs for 202 steps with 116 atoms 84.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.142088183 -129.142112235 -129.142112235 Force two-norm initial, final = 0.0727403 1.15059e-06 Force max component initial, final = 0.0650098 8.19516e-07 Final line search alpha, max atom move = 1 8.19516e-07 Iterations, force evaluations = 202 404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35479 | 0.35479 | 0.35479 | 0.0 | 79.79 Neigh | 0.035986 | 0.035986 | 0.035986 | 0.0 | 8.09 Comm | 0.014375 | 0.014375 | 0.014375 | 0.0 | 3.23 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.01 Modify | 0.00025702 | 0.00025702 | 0.00025702 | 0.0 | 0.06 Other | | 0.03917 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48638 ave 48638 max 48638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48638 Ave neighs/atom = 419.293 Neighbor list builds = 34 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 95243 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 95243 -129.14698 -129.14698 -8.5127101 7.4195873 -9.7206729 -23.237045 -129.14698 0 95300 -129.14701 -129.14701 -0.09546723 -0.36121175 0.34211532 -0.26730525 -129.14701 0 95400 -129.14701 -129.14701 0.040467239 0.087877342 0.064529021 -0.031004645 -129.14701 0 95500 -129.14701 -129.14701 -0.0016706875 -0.091982186 0.029226959 0.057743164 -129.14701 0 95600 -129.14701 -129.14701 -0.012542414 -0.067255898 0.0001050163 0.029523639 -129.14701 0 95700 -129.14701 -129.14701 -0.0005982726 -0.00081360939 -0.00038740459 -0.00059380383 -129.14701 0 95800 -129.14701 -129.14701 -7.1912669e-06 -1.0044659e-05 -5.3463999e-06 -6.182742e-06 -129.14701 0 95900 -129.14701 -129.14701 -6.6296086e-06 -2.4720978e-06 -1.0058753e-05 -7.3579747e-06 -129.14701 0 95976 -129.14701 -129.14701 -1.0573356e-07 -1.0342665e-07 -9.7682314e-08 -1.1609171e-07 -129.14701 0 Loop time of 1.26901 on 1 procs for 733 steps with 116 atoms 93.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.146981492 -129.147007266 -129.147007266 Force two-norm initial, final = 0.0748214 5.71978e-10 Force max component initial, final = 0.0649614 3.24547e-10 Final line search alpha, max atom move = 1 3.24547e-10 Iterations, force evaluations = 733 1466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0497 | 1.0497 | 1.0497 | 0.0 | 82.72 Neigh | 0.027862 | 0.027862 | 0.027862 | 0.0 | 2.20 Comm | 0.049265 | 0.049265 | 0.049265 | 0.0 | 3.88 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.01 Modify | 0.00082755 | 0.00082755 | 0.00082755 | 0.0 | 0.07 Other | | 0.1412 | | | 11.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48638 ave 48638 max 48638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48638 Ave neighs/atom = 419.293 Neighbor list builds = 24 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 95976 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 95976 -129.15213 -129.15213 -9.3405794 6.9457121 -10.306456 -24.660994 -129.15213 0 96000 -129.15215 -129.15215 0.23076246 0.45119614 0.053166848 0.18792439 -129.15215 0 96100 -129.15216 -129.15216 0.20370821 1.0438663 0.23250026 -0.66524196 -129.15216 0 96200 -129.15216 -129.15216 0.00070745774 -0.011637994 0.0063712967 0.007389071 -129.15216 0 96300 -129.15216 -129.15216 -0.0015061384 0.0022361095 3.0987146e-05 -0.006785512 -129.15216 0 96352 -129.15216 -129.15216 3.7657389e-05 0.00097862299 -0.00096132369 9.5672869e-05 -129.15216 0 Loop time of 0.549339 on 1 procs for 376 steps with 116 atoms 96.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.152129249 -129.152158023 -129.152158023 Force two-norm initial, final = 0.0786948 4.26805e-06 Force max component initial, final = 0.0689404 2.73566e-06 Final line search alpha, max atom move = 1 2.73566e-06 Iterations, force evaluations = 376 752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44549 | 0.44549 | 0.44549 | 0.0 | 81.10 Neigh | 0.028262 | 0.028262 | 0.028262 | 0.0 | 5.14 Comm | 0.020257 | 0.020257 | 0.020257 | 0.0 | 3.69 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.02 Modify | 0.00038743 | 0.00038743 | 0.00038743 | 0.0 | 0.07 Other | | 0.05486 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48630 ave 48630 max 48630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48630 Ave neighs/atom = 419.224 Neighbor list builds = 30 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 96352 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 96352 -129.15753 -129.15753 -9.0312738 8.5897697 -10.892403 -24.791188 -129.15753 0 96400 -129.15756 -129.15756 0.13195267 0.086461878 0.095926605 0.21346952 -129.15756 0 96500 -129.15756 -129.15756 -0.034123153 -0.13514708 0.13122289 -0.098445272 -129.15756 0 96600 -129.15756 -129.15756 -0.001871255 -0.03640871 0.033572564 -0.0027776188 -129.15756 0 96700 -129.15756 -129.15756 0.00072062949 -0.0025205512 0.0021901795 0.0024922601 -129.15756 0 96800 -129.15756 -129.15756 3.1673776e-05 -4.538428e-05 0.0001019165 3.8489108e-05 -129.15756 0 96900 -129.15756 -129.15756 4.9216439e-09 3.5764053e-09 5.9769003e-09 5.2116263e-09 -129.15756 0 96901 -129.15756 -129.15756 -8.7442379e-09 -1.4055914e-08 -6.3375776e-09 -5.8392217e-09 -129.15756 0 Loop time of 0.804707 on 1 procs for 549 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.157527009 -129.157557781 -129.157557781 Force two-norm initial, final = 0.0809968 5.5177e-11 Force max component initial, final = 0.0693025 3.9291e-11 Final line search alpha, max atom move = 1 3.9291e-11 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66053 | 0.66053 | 0.66053 | 0.0 | 82.08 Neigh | 0.030501 | 0.030501 | 0.030501 | 0.0 | 3.79 Comm | 0.029482 | 0.029482 | 0.029482 | 0.0 | 3.66 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.02 Modify | 0.00056982 | 0.00056982 | 0.00056982 | 0.0 | 0.07 Other | | 0.08346 | | | 10.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48630 ave 48630 max 48630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48630 Ave neighs/atom = 419.224 Neighbor list builds = 32 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 96901 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 96901 -129.16316 -129.16316 -10.197552 7.7945994 -11.47294 -26.914315 -129.16316 0 97000 -129.1632 -129.1632 -0.65239118 -0.23275053 -1.1812498 -0.54317323 -129.1632 0 97100 -129.1632 -129.1632 -0.12445663 -0.36925112 -0.087009337 0.082890556 -129.1632 0 97200 -129.1632 -129.1632 0.27759611 0.4293389 0.322246 0.081203446 -129.1632 0 97300 -129.1632 -129.1632 -0.0016127408 -0.00023564813 -0.0023085684 -0.0022940059 -129.1632 0 97400 -129.1632 -129.1632 2.8853003e-05 -0.0012259282 0.0011577066 0.00015478068 -129.1632 0 97500 -129.1632 -129.1632 -0.00077937422 -5.0219248e-06 -0.00071453359 -0.0016185672 -129.1632 0 97600 -129.1632 -129.1632 0.00013494887 0.00019606463 7.3221975e-05 0.00013555999 -129.1632 0 97700 -129.1632 -129.1632 1.8465981e-09 1.2509161e-08 2.2377666e-09 -9.207133e-09 -129.1632 0 97725 -129.1632 -129.1632 2.9219723e-10 -3.265248e-09 2.2430468e-09 1.8987929e-09 -129.1632 0 Loop time of 1.73154 on 1 procs for 824 steps with 116 atoms 69.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.163162165 -129.163196561 -129.163196561 Force two-norm initial, final = 0.086267 2.20493e-11 Force max component initial, final = 0.0752356 9.12722e-12 Final line search alpha, max atom move = 1 9.12722e-12 Iterations, force evaluations = 824 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4974 | 1.4974 | 1.4974 | 0.0 | 86.48 Neigh | 0.029288 | 0.029288 | 0.029288 | 0.0 | 1.69 Comm | 0.055485 | 0.055485 | 0.055485 | 0.0 | 3.20 Output | 0.00020671 | 0.00020671 | 0.00020671 | 0.0 | 0.01 Modify | 0.00085163 | 0.00085163 | 0.00085163 | 0.0 | 0.05 Other | | 0.1483 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48662 ave 48662 max 48662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48662 Ave neighs/atom = 419.5 Neighbor list builds = 32 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 97725 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 97725 -129.16902 -129.16902 -10.594562 8.2297745 -12.054311 -27.959151 -129.16902 0 97800 -129.16906 -129.16906 0.47536614 0.18212572 1.3830642 -0.13909151 -129.16906 0 97900 -129.16906 -129.16906 -0.27315745 -0.47007626 -0.45925009 0.10985402 -129.16906 0 98000 -129.16906 -129.16906 0.044579751 0.14729288 0.0010476249 -0.014601255 -129.16906 0 98100 -129.16906 -129.16906 0.0040687129 0.0069903306 -0.00032633096 0.005542139 -129.16906 0 98200 -129.16906 -129.16906 -0.00020340889 -0.00035720092 -0.00057447681 0.00032145106 -129.16906 0 98300 -129.16906 -129.16906 -4.2769439e-07 8.9492322e-07 -4.4850971e-07 -1.7294967e-06 -129.16906 0 98400 -129.16906 -129.16906 -3.1188392e-07 -1.6411736e-06 4.02466e-06 -3.3191381e-06 -129.16906 0 98465 -129.16906 -129.16906 -6.1197206e-08 -1.027829e-07 -7.3639446e-09 -7.3444777e-08 -129.16906 0 Loop time of 1.34084 on 1 procs for 740 steps with 116 atoms 88.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.169023841 -129.169061038 -129.169061038 Force two-norm initial, final = 0.0898528 3.55944e-10 Force max component initial, final = 0.078154 2.87296e-10 Final line search alpha, max atom move = 1 2.87296e-10 Iterations, force evaluations = 740 1480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1247 | 1.1247 | 1.1247 | 0.0 | 83.88 Neigh | 0.040087 | 0.040087 | 0.040087 | 0.0 | 2.99 Comm | 0.047707 | 0.047707 | 0.047707 | 0.0 | 3.56 Output | 0.00021577 | 0.00021577 | 0.00021577 | 0.0 | 0.02 Modify | 0.00083113 | 0.00083113 | 0.00083113 | 0.0 | 0.06 Other | | 0.1273 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48646 ave 48646 max 48646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48646 Ave neighs/atom = 419.362 Neighbor list builds = 38 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 98465 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 98465 -129.1751 -129.1751 -10.969329 8.6699044 -12.633082 -28.944808 -129.1751 0 98500 -129.17514 -129.17514 0.10155291 -0.68450786 -1.1134951 2.1026616 -129.17514 0 98600 -129.17514 -129.17514 0.044173011 0.12239336 0.020509873 -0.010384199 -129.17514 0 98700 -129.17514 -129.17514 0.013858648 0.030094113 0.026813006 -0.015331174 -129.17514 0 98800 -129.17514 -129.17514 0.080968177 0.077599219 0.14519672 0.020108596 -129.17514 0 98900 -129.17514 -129.17514 -0.0005401432 -0.00060485416 -0.00052551131 -0.00049006414 -129.17514 0 99000 -129.17514 -129.17514 -3.923776e-07 -1.3778727e-07 -1.6915662e-07 -8.7018891e-07 -129.17514 0 99100 -129.17514 -129.17514 6.7781218e-09 -8.2515266e-08 6.3382146e-08 3.9467486e-08 -129.17514 0 99104 -129.17514 -129.17514 1.7593099e-09 2.2519878e-08 -7.952604e-09 -9.2893439e-09 -129.17514 0 Loop time of 1.36996 on 1 procs for 639 steps with 116 atoms 71.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.175099758 -129.175139711 -129.175139711 Force two-norm initial, final = 0.0932912 7.96193e-11 Force max component initial, final = 0.0809068 6.29449e-11 Final line search alpha, max atom move = 1 6.29449e-11 Iterations, force evaluations = 639 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1037 | 1.1037 | 1.1037 | 0.0 | 80.57 Neigh | 0.042729 | 0.042729 | 0.042729 | 0.0 | 3.12 Comm | 0.044813 | 0.044813 | 0.044813 | 0.0 | 3.27 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.01 Modify | 0.00074792 | 0.00074792 | 0.00074792 | 0.0 | 0.05 Other | | 0.1778 | | | 12.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7624 ave 7624 max 7624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48646 ave 48646 max 48646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48646 Ave neighs/atom = 419.362 Neighbor list builds = 34 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 99104 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 99104 -129.18138 -129.18138 -11.31975 9.1151678 -13.208586 -29.865831 -129.18138 0 99200 -129.18142 -129.18142 0.33045102 0.5014642 0.71807878 -0.22818991 -129.18142 0 99300 -129.18142 -129.18142 -0.04450729 -0.18969713 -0.042610792 0.098786049 -129.18142 0 99400 -129.18142 -129.18142 -0.0097756233 -0.014708156 -0.075510534 0.060891819 -129.18142 0 99500 -129.18142 -129.18142 0.072172073 0.10178462 0.054055402 0.06067619 -129.18142 0 99600 -129.18142 -129.18142 -0.010934458 -0.0090243987 -0.015826598 -0.0079523774 -129.18142 0 99700 -129.18142 -129.18142 -0.00064957787 -0.00085233069 0.00032869213 -0.0014250951 -129.18142 0 99800 -129.18142 -129.18142 -0.00063066645 -0.00076345519 -0.00027879414 -0.00084975004 -129.18142 0 99900 -129.18142 -129.18142 -2.8302758e-08 -4.5075231e-08 8.865129e-09 -4.8698171e-08 -129.18142 0 99983 -129.18142 -129.18142 9.5458195e-09 2.4429257e-10 1.3413591e-08 1.4979575e-08 -129.18142 0 Loop time of 1.31516 on 1 procs for 879 steps with 116 atoms 95.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.181377231 -129.181419864 -129.181419864 Force two-norm initial, final = 0.0965689 5.69696e-11 Force max component initial, final = 0.0834786 4.187e-11 Final line search alpha, max atom move = 1 4.187e-11 Iterations, force evaluations = 879 1758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1076 | 1.1076 | 1.1076 | 0.0 | 84.22 Neigh | 0.025332 | 0.025332 | 0.025332 | 0.0 | 1.93 Comm | 0.047191 | 0.047191 | 0.047191 | 0.0 | 3.59 Output | 0.00018764 | 0.00018764 | 0.00018764 | 0.0 | 0.01 Modify | 0.00089836 | 0.00089836 | 0.00089836 | 0.0 | 0.07 Other | | 0.1339 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7624 ave 7624 max 7624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48614 ave 48614 max 48614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48614 Ave neighs/atom = 419.086 Neighbor list builds = 28 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 99983 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 99983 -129.18784 -129.18784 -11.643569 9.5657155 -13.780054 -30.716367 -129.18784 0 100000 -129.18788 -129.18788 -3.8282622 -7.2460208 -10.80796 6.5691937 -129.18788 0 100100 -129.18789 -129.18789 0.45493782 2.1325184 -0.31223834 -0.45546665 -129.18789 0 100200 -129.18789 -129.18789 -0.075285944 -0.078858844 -0.056948717 -0.09005027 -129.18789 0 100300 -129.18789 -129.18789 -0.016202516 0.0031605403 0.015596975 -0.067365065 -129.18789 0 100400 -129.18789 -129.18789 0.00049770025 0.00039723253 0.00068125477 0.00041461345 -129.18789 0 100500 -129.18789 -129.18789 0.00011962699 -0.000200219 0.00018283018 0.00037626979 -129.18789 0 100582 -129.18789 -129.18789 1.5545147e-05 2.4492041e-05 7.4018439e-06 1.4741557e-05 -129.18789 0 Loop time of 0.875642 on 1 procs for 599 steps with 116 atoms 96.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.187842263 -129.187887466 -129.187887466 Force two-norm initial, final = 0.0996716 8.33252e-08 Force max component initial, final = 0.0858532 6.84526e-08 Final line search alpha, max atom move = 1 6.84526e-08 Iterations, force evaluations = 599 1198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72226 | 0.72226 | 0.72226 | 0.0 | 82.48 Neigh | 0.033148 | 0.033148 | 0.033148 | 0.0 | 3.79 Comm | 0.032598 | 0.032598 | 0.032598 | 0.0 | 3.72 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.02 Modify | 0.00060201 | 0.00060201 | 0.00060201 | 0.0 | 0.07 Other | | 0.08689 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7624 ave 7624 max 7624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48582 ave 48582 max 48582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48582 Ave neighs/atom = 418.81 Neighbor list builds = 36 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 100582 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 100582 -129.19448 -129.19448 -12.686785 9.7403567 -15.853643 -31.94707 -129.19448 0 100600 -129.19452 -129.19452 -7.7269893 -10.626014 -4.6114324 -7.9435215 -129.19452 0 100700 -129.19453 -129.19453 0.0060896905 -0.022567787 -0.0045266629 0.045363521 -129.19453 0 100800 -129.19453 -129.19453 0.0052545061 -5.6454587e-05 -0.001563315 0.017383288 -129.19453 0 100900 -129.19453 -129.19453 0.0099141534 0.0053954987 0.010099489 0.014247472 -129.19453 0 101000 -129.19453 -129.19453 5.9425212e-06 1.2973268e-05 1.1342512e-05 -6.4882162e-06 -129.19453 0 101089 -129.19453 -129.19453 -7.5144172e-09 5.4756886e-09 -3.7946244e-08 9.9273034e-09 -129.19453 0 Loop time of 0.964315 on 1 procs for 507 steps with 116 atoms 79.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.194479574 -129.194527948 -129.194527948 Force two-norm initial, final = 0.10519 1.20332e-10 Force max component initial, final = 0.08929 1.06055e-10 Final line search alpha, max atom move = 1 1.06055e-10 Iterations, force evaluations = 507 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78359 | 0.78359 | 0.78359 | 0.0 | 81.26 Neigh | 0.051406 | 0.051406 | 0.051406 | 0.0 | 5.33 Comm | 0.028598 | 0.028598 | 0.028598 | 0.0 | 2.97 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.01 Modify | 0.00056148 | 0.00056148 | 0.00056148 | 0.0 | 0.06 Other | | 0.1 | | | 10.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48566 ave 48566 max 48566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48566 Ave neighs/atom = 418.672 Neighbor list builds = 32 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 101089 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 101089 -129.20128 -129.20128 -12.205355 10.485447 -14.915647 -32.185866 -129.20128 0 101100 -129.20131 -129.20131 14.604519 17.204678 5.2752972 21.333581 -129.20131 0 101200 -129.20133 -129.20133 0.15900724 0.19213707 0.14677865 0.138106 -129.20133 0 101300 -129.20133 -129.20133 0.13584387 0.041899033 0.22082772 0.14480486 -129.20133 0 101400 -129.20133 -129.20133 0.055829633 0.051685495 0.034575723 0.081227681 -129.20133 0 101492 -129.20133 -129.20133 0.0025482936 0.0013635725 0.0035756932 0.0027056151 -129.20133 0 Loop time of 0.603693 on 1 procs for 403 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.201276958 -129.201326835 -129.201326835 Force two-norm initial, final = 0.105315 2.42665e-05 Force max component initial, final = 0.0899542 9.99324e-06 Final line search alpha, max atom move = 1 9.99324e-06 Iterations, force evaluations = 403 806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48598 | 0.48598 | 0.48598 | 0.0 | 80.50 Neigh | 0.033071 | 0.033071 | 0.033071 | 0.0 | 5.48 Comm | 0.022602 | 0.022602 | 0.022602 | 0.0 | 3.74 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.02 Modify | 0.00047612 | 0.00047612 | 0.00047612 | 0.0 | 0.08 Other | | 0.06143 | | | 10.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48566 ave 48566 max 48566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48566 Ave neighs/atom = 418.672 Neighbor list builds = 36 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 101492 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 101492 -129.20821 -129.20821 -12.431557 10.953702 -15.465633 -32.78274 -129.20821 0 101500 -129.20824 -129.20824 1.8096323 0.76341033 2.1055977 2.5598887 -129.20824 0 101600 -129.20826 -129.20826 0.6199082 1.1737023 0.055540398 0.63048192 -129.20826 0 101700 -129.20826 -129.20826 -0.084025879 0.090365613 0.043055157 -0.38549841 -129.20826 0 101800 -129.20826 -129.20826 -0.10304192 0.10366249 -0.038234886 -0.37455338 -129.20826 0 101900 -129.20826 -129.20826 -0.1916896 -0.012936465 -0.11690704 -0.4452253 -129.20826 0 102000 -129.20826 -129.20826 0.016206664 0.010465569 -0.038228155 0.076382578 -129.20826 0 102100 -129.20826 -129.20826 -0.045388517 -0.01969934 0.024199006 -0.14066522 -129.20826 0 102200 -129.20826 -129.20826 0.0076670127 -0.0047480461 0.020474397 0.007274687 -129.20826 0 102300 -129.20826 -129.20826 -0.0037482856 -0.005475522 -0.0040622931 -0.0017070416 -129.20826 0 102336 -129.20826 -129.20826 -0.012651459 -0.0099062035 -0.017881321 -0.010166853 -129.20826 0 Loop time of 1.28771 on 1 procs for 844 steps with 116 atoms 88.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.208210196 -129.208262157 -129.208262157 Force two-norm initial, final = 0.107789 6.7875e-05 Force max component initial, final = 0.0916192 4.99725e-05 Final line search alpha, max atom move = 1 4.99725e-05 Iterations, force evaluations = 844 1688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0535 | 1.0535 | 1.0535 | 0.0 | 81.81 Neigh | 0.024312 | 0.024312 | 0.024312 | 0.0 | 1.89 Comm | 0.060036 | 0.060036 | 0.060036 | 0.0 | 4.66 Output | 0.00020623 | 0.00020623 | 0.00020623 | 0.0 | 0.02 Modify | 0.00084376 | 0.00084376 | 0.00084376 | 0.0 | 0.07 Other | | 0.1488 | | | 11.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48550 ave 48550 max 48550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48550 Ave neighs/atom = 418.534 Neighbor list builds = 24 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 102336 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 102336 -129.21526 -129.21526 -12.638496 11.415099 -16.032802 -33.297785 -129.21526 0 102400 -129.21531 -129.21531 -1.6328178 -4.9705212 -3.4101028 3.4821707 -129.21531 0 102500 -129.21531 -129.21531 -0.059591501 -0.12374678 -0.16385742 0.10882969 -129.21531 0 102600 -129.21531 -129.21531 0.0074028191 0.059902338 0.003538645 -0.041232526 -129.21531 0 102700 -129.21531 -129.21531 0.00072057938 0.0015939606 -0.0012936249 0.0018614024 -129.21531 0 102800 -129.21531 -129.21531 6.8847541e-07 -1.5106988e-06 2.4755496e-06 1.1005754e-06 -129.21531 0 102899 -129.21531 -129.21531 9.6467472e-10 -2.7311017e-09 9.4607949e-09 -3.835669e-09 -129.21531 0 Loop time of 0.775209 on 1 procs for 563 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.215259946 -129.21531355 -129.21531355 Force two-norm initial, final = 0.110079 3.21177e-11 Force max component initial, final = 0.0930553 2.64389e-11 Final line search alpha, max atom move = 1 2.64389e-11 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64021 | 0.64021 | 0.64021 | 0.0 | 82.58 Neigh | 0.027911 | 0.027911 | 0.027911 | 0.0 | 3.60 Comm | 0.028425 | 0.028425 | 0.028425 | 0.0 | 3.67 Output | 0.00011277 | 0.00011277 | 0.00011277 | 0.0 | 0.01 Modify | 0.00052953 | 0.00052953 | 0.00052953 | 0.0 | 0.07 Other | | 0.07802 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48550 ave 48550 max 48550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48550 Ave neighs/atom = 418.534 Neighbor list builds = 30 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 102899 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 102899 -129.2224 -129.2224 -12.776923 11.902798 -16.550603 -33.682964 -129.2224 0 102900 -129.22241 -129.22241 6.1307819 13.42307 3.02781 1.9414655 -129.22241 0 103000 -129.22246 -129.22246 -0.061556429 -0.028954889 -0.075064396 -0.08065 -129.22246 0 103100 -129.22246 -129.22246 -0.0020887385 -0.0036628438 -0.00026379258 -0.002339579 -129.22246 0 103200 -129.22246 -129.22246 -3.4179668e-06 -3.9169181e-06 -2.7125267e-06 -3.6244557e-06 -129.22246 0 103300 -129.22246 -129.22246 8.5393989e-08 1.1107052e-07 7.4177612e-08 7.0933839e-08 -129.22246 0 103400 -129.22246 -129.22246 -6.0616391e-08 -6.0541782e-08 -2.09346e-08 -1.0037279e-07 -129.22246 0 103491 -129.22246 -129.22246 -1.7868747e-09 -4.744378e-10 -2.5551671e-09 -2.3310191e-09 -129.22246 0 Loop time of 0.846359 on 1 procs for 592 steps with 116 atoms 97.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.222403697 -129.222458793 -129.222458793 Force two-norm initial, final = 0.112027 1.29414e-11 Force max component initial, final = 0.0941284 7.14036e-12 Final line search alpha, max atom move = 1 7.14036e-12 Iterations, force evaluations = 592 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7039 | 0.7039 | 0.7039 | 0.0 | 83.17 Neigh | 0.026564 | 0.026564 | 0.026564 | 0.0 | 3.14 Comm | 0.03031 | 0.03031 | 0.03031 | 0.0 | 3.58 Output | 0.00012851 | 0.00012851 | 0.00012851 | 0.0 | 0.02 Modify | 0.00057149 | 0.00057149 | 0.00057149 | 0.0 | 0.07 Other | | 0.08488 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48550 ave 48550 max 48550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48550 Ave neighs/atom = 418.534 Neighbor list builds = 26 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 103491 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 103491 -129.22962 -129.22962 -12.884397 12.385878 -17.075195 -33.963874 -129.22962 0 103500 -129.22965 -129.22965 -1.4933214 -1.2077586 -1.1054362 -2.1667694 -129.22965 0 103600 -129.22967 -129.22967 0.087689145 0.080682927 0.098538653 0.083845856 -129.22967 0 103700 -129.22967 -129.22967 -0.03697471 -0.096670332 -0.057744722 0.043490926 -129.22967 0 103800 -129.22967 -129.22967 -0.0010537493 0.00024039835 -0.0013746549 -0.0020269915 -129.22967 0 103900 -129.22967 -129.22967 8.382292e-06 7.4935165e-06 7.5468128e-06 1.0106547e-05 -129.22967 0 104000 -129.22967 -129.22967 1.9011238e-08 1.6270445e-07 -3.7157791e-09 -1.0195496e-07 -129.22967 0 104040 -129.22967 -129.22967 1.3104597e-09 8.3898125e-10 9.6614855e-10 2.1262494e-09 -129.22967 0 Loop time of 0.799232 on 1 procs for 549 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.229617496 -129.229673692 -129.229673692 Force two-norm initial, final = 0.113734 8.55095e-12 Force max component initial, final = 0.09491 5.94173e-12 Final line search alpha, max atom move = 1 5.94173e-12 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65597 | 0.65597 | 0.65597 | 0.0 | 82.07 Neigh | 0.03307 | 0.03307 | 0.03307 | 0.0 | 4.14 Comm | 0.029098 | 0.029098 | 0.029098 | 0.0 | 3.64 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.02 Modify | 0.00060225 | 0.00060225 | 0.00060225 | 0.0 | 0.08 Other | | 0.08034 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48550 ave 48550 max 48550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48550 Ave neighs/atom = 418.534 Neighbor list builds = 32 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 104040 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 104040 -129.23688 -129.23688 -13.694901 12.470195 -17.628878 -35.926019 -129.23688 0 104100 -129.23693 -129.23693 0.48844955 -0.24828675 -0.51699221 2.2306276 -129.23693 0 104200 -129.23693 -129.23693 0.42213684 -0.4787777 1.1749765 0.57021175 -129.23693 0 104300 -129.23694 -129.23694 0.1122015 0.17939181 -0.23934182 0.3965545 -129.23694 0 104400 -129.23694 -129.23694 -0.036879587 -0.089379506 0.20089793 -0.22215718 -129.23694 0 104500 -129.23694 -129.23694 0.05097741 0.048265105 0.064314167 0.040352959 -129.23694 0 104600 -129.23694 -129.23694 -0.00029730119 0.0025132061 -0.003719028 0.00031391828 -129.23694 0 104639 -129.23694 -129.23694 0.00024069708 0.00015508661 0.00073887687 -0.00017187224 -129.23694 0 Loop time of 0.880908 on 1 procs for 599 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.236877365 -129.236935832 -129.236935832 Force two-norm initial, final = 0.119093 3.03804e-06 Force max component initial, final = 0.100389 2.06463e-06 Final line search alpha, max atom move = 1 2.06463e-06 Iterations, force evaluations = 599 1198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72381 | 0.72381 | 0.72381 | 0.0 | 82.17 Neigh | 0.033014 | 0.033014 | 0.033014 | 0.0 | 3.75 Comm | 0.031998 | 0.031998 | 0.031998 | 0.0 | 3.63 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.02 Modify | 0.00058055 | 0.00058055 | 0.00058055 | 0.0 | 0.07 Other | | 0.09137 | | | 10.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48550 ave 48550 max 48550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48550 Ave neighs/atom = 418.534 Neighbor list builds = 34 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 104639 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 104639 -129.24416 -129.24416 -12.95973 13.370455 -18.08741 -34.162234 -129.24416 0 104700 -129.24421 -129.24421 -0.51120563 -0.93255748 0.07019094 -0.67125034 -129.24421 0 104800 -129.24421 -129.24421 -0.043228656 -0.076781036 -0.053290001 0.00038507011 -129.24421 0 104900 -129.24421 -129.24421 -0.048837875 -0.072251074 -0.053428984 -0.020833568 -129.24421 0 105000 -129.24421 -129.24421 0.0075867083 0.011541048 0.0063177985 0.0049012783 -129.24421 0 105100 -129.24421 -129.24421 1.2848208e-07 1.3472074e-07 7.5195844e-08 1.7552966e-07 -129.24421 0 105200 -129.24421 -129.24421 1.0027464e-09 4.8900881e-09 -2.6784351e-09 7.9658607e-10 -129.24421 0 105300 -129.24421 -129.24421 1.0891091e-08 1.5616761e-08 1.0398918e-08 6.6575932e-09 -129.24421 0 105365 -129.24421 -129.24421 1.1396103e-09 -3.4241298e-09 1.2306365e-09 5.6123241e-09 -129.24421 0 Loop time of 1.18125 on 1 procs for 726 steps with 116 atoms 86.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.244157612 -129.244214826 -129.244214826 Force two-norm initial, final = 0.116285 2.1657e-11 Force max component initial, final = 0.0954572 1.56823e-11 Final line search alpha, max atom move = 1 1.56823e-11 Iterations, force evaluations = 726 1452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97172 | 0.97172 | 0.97172 | 0.0 | 82.26 Neigh | 0.028718 | 0.028718 | 0.028718 | 0.0 | 2.43 Comm | 0.049448 | 0.049448 | 0.049448 | 0.0 | 4.19 Output | 0.00019145 | 0.00019145 | 0.00019145 | 0.0 | 0.02 Modify | 0.00074887 | 0.00074887 | 0.00074887 | 0.0 | 0.06 Other | | 0.1304 | | | 11.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48566 ave 48566 max 48566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48566 Ave neighs/atom = 418.672 Neighbor list builds = 32 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 105365 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 105365 -129.25142 -129.25142 -12.915272 13.86709 -18.568479 -34.044428 -129.25142 0 105400 -129.25147 -129.25147 -0.023875439 0.30619744 0.5816137 -0.95943746 -129.25147 0 105500 -129.25148 -129.25148 -0.028581633 0.10723276 -0.074399 -0.11857866 -129.25148 0 105600 -129.25148 -129.25148 -0.0010238255 -0.019673697 0.013420899 0.0031813209 -129.25148 0 105700 -129.25148 -129.25148 -0.0021087823 -0.0036013673 -0.004625432 0.0019004526 -129.25148 0 105800 -129.25148 -129.25148 -1.4982981e-06 -1.8481019e-06 -1.4633215e-06 -1.1834709e-06 -129.25148 0 105838 -129.25148 -129.25148 2.3799411e-08 1.7393785e-08 3.6614827e-08 1.7389622e-08 -129.25148 0 Loop time of 0.77328 on 1 procs for 473 steps with 116 atoms 83.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.251421076 -129.251478115 -129.251478115 Force two-norm initial, final = 0.117046 1.36832e-10 Force max component initial, final = 0.0951246 1.02305e-10 Final line search alpha, max atom move = 1 1.02305e-10 Iterations, force evaluations = 473 946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5868 | 0.5868 | 0.5868 | 0.0 | 75.88 Neigh | 0.071067 | 0.071067 | 0.071067 | 0.0 | 9.19 Comm | 0.050986 | 0.050986 | 0.050986 | 0.0 | 6.59 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.01 Modify | 0.00048327 | 0.00048327 | 0.00048327 | 0.0 | 0.06 Other | | 0.06383 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48566 ave 48566 max 48566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48566 Ave neighs/atom = 418.672 Neighbor list builds = 30 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 105838 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 105838 -129.25864 -129.25864 -12.440564 14.293306 -20.080008 -31.53499 -129.25864 0 105900 -129.25869 -129.25869 0.16115114 -1.638206 0.28338828 1.8382712 -129.25869 0 106000 -129.2587 -129.2587 -0.0016125957 -0.0030448362 0.0028057267 -0.0045986777 -129.2587 0 106100 -129.2587 -129.2587 -1.73086e-05 -5.443413e-05 -6.9070227e-07 3.1990313e-06 -129.2587 0 106200 -129.2587 -129.2587 -1.2703311e-08 -5.1821567e-08 2.1490088e-08 -7.778453e-09 -129.2587 0 106219 -129.2587 -129.2587 -1.197333e-07 -2.0111257e-07 -1.6650191e-07 8.4145776e-09 -129.2587 0 Loop time of 0.538653 on 1 procs for 381 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.258639802 -129.258696225 -129.258696225 Force two-norm initial, final = 0.113832 7.35004e-10 Force max component initial, final = 0.0881097 5.61877e-10 Final line search alpha, max atom move = 1 5.61877e-10 Iterations, force evaluations = 381 762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43383 | 0.43383 | 0.43383 | 0.0 | 80.54 Neigh | 0.030965 | 0.030965 | 0.030965 | 0.0 | 5.75 Comm | 0.020375 | 0.020375 | 0.020375 | 0.0 | 3.78 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.02 Modify | 0.00036645 | 0.00036645 | 0.00036645 | 0.0 | 0.07 Other | | 0.05303 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48566 ave 48566 max 48566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48566 Ave neighs/atom = 418.672 Neighbor list builds = 34 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 106219 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 106219 -129.26578 -129.26578 -11.533426 15.546525 -19.479792 -30.667011 -129.26578 0 106300 -129.26583 -129.26583 -0.12387016 -1.2875997 0.48580608 0.4301831 -129.26583 0 106400 -129.26584 -129.26584 0.082438013 0.16653762 0.039891463 0.040884952 -129.26584 0 106500 -129.26584 -129.26584 -0.019393652 -0.025253078 -0.11235808 0.079430208 -129.26584 0 106600 -129.26584 -129.26584 0.0032065949 -0.01562948 -0.0059533903 0.031202655 -129.26584 0 106700 -129.26584 -129.26584 -0.0002467253 -0.0002616959 -0.00021965499 -0.000258825 -129.26584 0 106800 -129.26584 -129.26584 1.7258692e-05 2.6851747e-05 2.2758346e-05 2.1659844e-06 -129.26584 0 106900 -129.26584 -129.26584 -8.4095555e-09 1.6665508e-08 -3.3313546e-08 -8.580629e-09 -129.26584 0 106907 -129.26584 -129.26584 1.229891e-08 2.7763331e-09 8.5599838e-09 2.5560413e-08 -129.26584 0 Loop time of 1.02669 on 1 procs for 688 steps with 116 atoms 98.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.265783051 -129.265836091 -129.265836091 Force two-norm initial, final = 0.112377 8.46049e-11 Force max component initial, final = 0.0856813 7.14145e-11 Final line search alpha, max atom move = 1 7.14145e-11 Iterations, force evaluations = 688 1376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82012 | 0.82012 | 0.82012 | 0.0 | 79.88 Neigh | 0.065232 | 0.065232 | 0.065232 | 0.0 | 6.35 Comm | 0.037531 | 0.037531 | 0.037531 | 0.0 | 3.66 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.02 Modify | 0.00066876 | 0.00066876 | 0.00066876 | 0.0 | 0.07 Other | | 0.1029 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48582 ave 48582 max 48582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48582 Ave neighs/atom = 418.81 Neighbor list builds = 50 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 106907 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 106907 -129.2728 -129.2728 -12.422866 15.370793 -19.889559 -32.749833 -129.2728 0 107000 -129.27286 -129.27286 -0.045263343 -0.015213266 -0.033877896 -0.086698866 -129.27286 0 107100 -129.27286 -129.27286 -0.054110045 -0.13545836 -0.049986549 0.023114771 -129.27286 0 107200 -129.27286 -129.27286 0.00049104385 -0.0014208666 -0.0023386305 0.0052326287 -129.27286 0 107300 -129.27286 -129.27286 0.00024589832 0.00062171926 0.00074971264 -0.00063373694 -129.27286 0 107400 -129.27286 -129.27286 1.2723119e-06 1.5145491e-06 9.0792421e-07 1.3944625e-06 -129.27286 0 107484 -129.27286 -129.27286 3.8731695e-09 5.5243556e-09 3.4790506e-09 2.6161024e-09 -129.27286 0 Loop time of 0.869737 on 1 procs for 577 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.272802188 -129.27285565 -129.27285565 Force two-norm initial, final = 0.117175 2.06172e-11 Force max component initial, final = 0.0914976 1.54331e-11 Final line search alpha, max atom move = 1 1.54331e-11 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71864 | 0.71864 | 0.71864 | 0.0 | 82.63 Neigh | 0.026268 | 0.026268 | 0.026268 | 0.0 | 3.02 Comm | 0.031817 | 0.031817 | 0.031817 | 0.0 | 3.66 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.02 Modify | 0.00067043 | 0.00067043 | 0.00067043 | 0.0 | 0.08 Other | | 0.0922 | | | 10.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48582 ave 48582 max 48582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48582 Ave neighs/atom = 418.81 Neighbor list builds = 26 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 107484 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 107484 -129.27966 -129.27966 -12.12205 15.87564 -20.279503 -31.962289 -129.27966 0 107500 -129.2797 -129.2797 0.13698467 -0.021625553 2.7906152 -2.3580357 -129.2797 0 107600 -129.27971 -129.27971 0.62328895 0.43364486 0.67700711 0.75921488 -129.27971 0 107700 -129.27971 -129.27971 0.14976429 0.16656793 0.19085615 0.091868798 -129.27971 0 107800 -129.27971 -129.27971 0.058943846 0.034124153 0.0021101125 0.14059727 -129.27971 0 107900 -129.27971 -129.27971 -0.00013008259 -5.7258719e-05 -0.00069469218 0.00036170314 -129.27971 0 107926 -129.27971 -129.27971 -8.806929e-06 6.9580647e-05 -6.6373994e-05 -2.9627441e-05 -129.27971 0 Loop time of 0.656285 on 1 procs for 442 steps with 116 atoms 96.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.279662045 -129.279713245 -129.279713245 Force two-norm initial, final = 0.116436 5.71959e-07 Force max component initial, final = 0.0892943 1.94377e-07 Final line search alpha, max atom move = 1 1.94377e-07 Iterations, force evaluations = 442 884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53075 | 0.53075 | 0.53075 | 0.0 | 80.87 Neigh | 0.036332 | 0.036332 | 0.036332 | 0.0 | 5.54 Comm | 0.024196 | 0.024196 | 0.024196 | 0.0 | 3.69 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.02 Modify | 0.00049639 | 0.00049639 | 0.00049639 | 0.0 | 0.08 Other | | 0.06441 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48582 ave 48582 max 48582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48582 Ave neighs/atom = 418.81 Neighbor list builds = 36 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 107926 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 107926 -129.28632 -129.28632 -11.747533 16.379604 -20.640333 -30.98187 -129.28632 0 108000 -129.28637 -129.28637 0.25141731 -0.64491116 1.7917059 -0.39254277 -129.28637 0 108100 -129.28637 -129.28637 0.071361412 -0.2411935 0.22141358 0.23386415 -129.28637 0 108200 -129.28637 -129.28637 0.070691914 -0.054383361 0.2122631 0.054196003 -129.28637 0 108300 -129.28637 -129.28637 0.15732629 0.10514416 0.13678608 0.23004863 -129.28637 0 108400 -129.28637 -129.28637 0.003127283 -0.0033178612 0.014374105 -0.0016743947 -129.28637 0 108500 -129.28637 -129.28637 0.010732545 0.015136532 0.0081292534 0.0089318483 -129.28637 0 108514 -129.28637 -129.28637 0.0072294438 0.0090186406 0.0091794853 0.0034902055 -129.28637 0 Loop time of 0.857445 on 1 procs for 588 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.28631798 -129.286366384 -129.286366384 Force two-norm initial, final = 0.115297 4.1661e-05 Force max component initial, final = 0.0865524 2.56441e-05 Final line search alpha, max atom move = 1 2.56441e-05 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70106 | 0.70106 | 0.70106 | 0.0 | 81.76 Neigh | 0.035865 | 0.035865 | 0.035865 | 0.0 | 4.18 Comm | 0.031651 | 0.031651 | 0.031651 | 0.0 | 3.69 Output | 0.00017333 | 0.00017333 | 0.00017333 | 0.0 | 0.02 Modify | 0.00061393 | 0.00061393 | 0.00061393 | 0.0 | 0.07 Other | | 0.08808 | | | 10.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48590 ave 48590 max 48590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48590 Ave neighs/atom = 418.879 Neighbor list builds = 36 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 108514 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 108514 -129.29273 -129.29273 -12.040858 15.125864 -21.339083 -29.909354 -129.29273 0 108600 -129.29277 -129.29277 -0.19457821 -2.3727934 1.155568 0.63349077 -129.29277 0 108700 -129.29278 -129.29278 -0.0012302081 -0.0020282468 -0.001921911 0.00025953361 -129.29278 0 108800 -129.29278 -129.29278 -1.9894902e-05 -8.1205146e-05 4.6611892e-05 -2.5091452e-05 -129.29278 0 108900 -129.29278 -129.29278 2.1654806e-07 2.9632412e-07 3.1410023e-07 3.9219822e-08 -129.29278 0 109000 -129.29278 -129.29278 8.8066465e-10 1.5322303e-09 -2.4402215e-09 3.5499852e-09 -129.29278 0 109081 -129.29278 -129.29278 3.4380436e-10 3.2827504e-10 1.2896852e-10 5.7416952e-10 -129.29278 0 Loop time of 0.823751 on 1 procs for 567 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.29273044 -129.292775686 -129.292775686 Force two-norm initial, final = 0.112597 3.58576e-12 Force max component initial, final = 0.0835535 1.60399e-12 Final line search alpha, max atom move = 1 1.60399e-12 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67734 | 0.67734 | 0.67734 | 0.0 | 82.23 Neigh | 0.029832 | 0.029832 | 0.029832 | 0.0 | 3.62 Comm | 0.030271 | 0.030271 | 0.030271 | 0.0 | 3.67 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.02 Modify | 0.00055122 | 0.00055122 | 0.00055122 | 0.0 | 0.07 Other | | 0.08564 | | | 10.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48590 ave 48590 max 48590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48590 Ave neighs/atom = 418.879 Neighbor list builds = 34 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 109081 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 109081 -129.29885 -129.29885 -10.769465 17.365248 -21.268025 -28.405619 -129.29885 0 109100 -129.29889 -129.29889 1.3595462 3.5941691 0.3180161 0.16645334 -129.29889 0 109200 -129.29889 -129.29889 -0.42663085 0.9942808 -1.9567462 -0.31742717 -129.29889 0 109300 -129.29889 -129.29889 0.28880257 0.38213402 0.12055514 0.36371857 -129.29889 0 109400 -129.29889 -129.29889 0.0014617322 -0.27286484 0.10908574 0.1681643 -129.29889 0 109500 -129.29889 -129.29889 0.014099835 0.0033612232 0.019300384 0.019637898 -129.29889 0 109600 -129.29889 -129.29889 -6.2020651e-05 -0.00012397466 7.2196942e-05 -0.00013428424 -129.29889 0 109700 -129.29889 -129.29889 2.0001956e-06 3.9119975e-06 2.807233e-06 -7.186438e-07 -129.29889 0 109776 -129.29889 -129.29889 8.0077113e-07 1.3222995e-06 1.1012802e-06 -2.1266315e-08 -129.29889 0 Loop time of 0.990659 on 1 procs for 695 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.298851286 -129.298892614 -129.298892614 Force two-norm initial, final = 0.111816 5.9153e-09 Force max component initial, final = 0.0793501 3.69354e-09 Final line search alpha, max atom move = 1 3.69354e-09 Iterations, force evaluations = 695 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81824 | 0.81824 | 0.81824 | 0.0 | 82.60 Neigh | 0.033228 | 0.033228 | 0.033228 | 0.0 | 3.35 Comm | 0.03743 | 0.03743 | 0.03743 | 0.0 | 3.78 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.02 Modify | 0.00072789 | 0.00072789 | 0.00072789 | 0.0 | 0.07 Other | | 0.1009 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48590 ave 48590 max 48590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48590 Ave neighs/atom = 418.879 Neighbor list builds = 34 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 109776 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 109776 -129.30463 -129.30463 -10.152842 17.855225 -21.523763 -26.789988 -129.30463 0 109800 -129.30466 -129.30466 -0.72700722 -0.38576164 -1.0757636 -0.71949647 -129.30466 0 109900 -129.30466 -129.30466 0.28631823 0.29401053 0.35179307 0.2131511 -129.30466 0 110000 -129.30466 -129.30466 -0.0049649447 -0.010794599 -0.0049818003 0.00088156563 -129.30466 0 110100 -129.30466 -129.30466 -6.7969204e-07 -1.0476196e-06 -1.3885404e-06 3.9708383e-07 -129.30466 0 110200 -129.30466 -129.30466 1.0739759e-09 5.9380214e-10 1.0245301e-09 1.6035954e-09 -129.30466 0 110228 -129.30466 -129.30466 -7.5397506e-10 -1.6117894e-09 2.2655234e-09 -2.9156591e-09 -129.30466 0 Loop time of 0.864686 on 1 procs for 452 steps with 116 atoms 75.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.304627702 -129.304664847 -129.304664847 Force two-norm initial, final = 0.109504 1.42536e-11 Force max component initial, final = 0.0748347 8.14462e-12 Final line search alpha, max atom move = 1 8.14462e-12 Iterations, force evaluations = 452 904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72775 | 0.72775 | 0.72775 | 0.0 | 84.16 Neigh | 0.02677 | 0.02677 | 0.02677 | 0.0 | 3.10 Comm | 0.031065 | 0.031065 | 0.031065 | 0.0 | 3.59 Output | 0.00011039 | 0.00011039 | 0.00011039 | 0.0 | 0.01 Modify | 0.0004468 | 0.0004468 | 0.0004468 | 0.0 | 0.05 Other | | 0.07855 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48590 ave 48590 max 48590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48590 Ave neighs/atom = 418.879 Neighbor list builds = 28 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 110228 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 110228 -129.31001 -129.31001 -9.4495979 18.335997 -21.738474 -24.946317 -129.31001 0 110300 -129.31004 -129.31004 0.43298439 -1.2383306 1.226768 1.3105158 -129.31004 0 110400 -129.31004 -129.31004 0.20255227 0.050077255 0.1821776 0.37540195 -129.31004 0 110500 -129.31004 -129.31004 -0.023366432 0.042103169 -0.12459789 0.012395422 -129.31004 0 110600 -129.31004 -129.31004 -0.022874498 -0.025822895 -0.061960034 0.019159436 -129.31004 0 110700 -129.31004 -129.31004 -1.4109189e-05 -3.5551601e-05 2.0416195e-05 -2.7192162e-05 -129.31004 0 110800 -129.31004 -129.31004 -3.1140198e-08 -6.9317871e-08 -2.615653e-07 2.3746258e-07 -129.31004 0 110865 -129.31004 -129.31004 -2.1057922e-09 -2.6823807e-09 -1.3192724e-09 -2.3157237e-09 -129.31004 0 Loop time of 1.00227 on 1 procs for 637 steps with 116 atoms 95.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.310009383 -129.310042022 -129.310042022 Force two-norm initial, final = 0.106849 1.26647e-11 Force max component initial, final = 0.0696827 7.4922e-12 Final line search alpha, max atom move = 1 7.4922e-12 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84499 | 0.84499 | 0.84499 | 0.0 | 84.31 Neigh | 0.018565 | 0.018565 | 0.018565 | 0.0 | 1.85 Comm | 0.034634 | 0.034634 | 0.034634 | 0.0 | 3.46 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.02 Modify | 0.00069427 | 0.00069427 | 0.00069427 | 0.0 | 0.07 Other | | 0.1032 | | | 10.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48590 ave 48590 max 48590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48590 Ave neighs/atom = 418.879 Neighbor list builds = 18 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 110865 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 110865 -129.31494 -129.31494 -8.6575782 18.804776 -21.909199 -22.868312 -129.31494 0 110900 -129.31497 -129.31497 1.11686 1.0216309 0.79244679 1.5365023 -129.31497 0 111000 -129.31497 -129.31497 0.030317334 -0.062775673 -0.024193401 0.17792108 -129.31497 0 111100 -129.31497 -129.31497 -0.10680161 0.28367505 -0.14161257 -0.46246732 -129.31497 0 111200 -129.31497 -129.31497 -6.2046715e-05 0.0001109006 0.00056200407 -0.00085904481 -129.31497 0 111300 -129.31497 -129.31497 3.2721118e-08 -4.9220515e-06 9.197659e-06 -4.1774441e-06 -129.31497 0 111400 -129.31497 -129.31497 1.32366e-08 2.0901264e-08 6.2537721e-09 1.2554763e-08 -129.31497 0 111433 -129.31497 -129.31497 -3.5742293e-10 -7.4784545e-10 -5.8311343e-10 2.5869009e-10 -129.31497 0 Loop time of 1.12664 on 1 procs for 568 steps with 116 atoms 75.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.314944567 -129.314972482 -129.314972482 Force two-norm initial, final = 0.1039 3.93526e-12 Force max component initial, final = 0.0638766 2.08877e-12 Final line search alpha, max atom move = 1 2.08877e-12 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94836 | 0.94836 | 0.94836 | 0.0 | 84.18 Neigh | 0.018872 | 0.018872 | 0.018872 | 0.0 | 1.68 Comm | 0.043083 | 0.043083 | 0.043083 | 0.0 | 3.82 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.01 Modify | 0.00061297 | 0.00061297 | 0.00061297 | 0.0 | 0.05 Other | | 0.1156 | | | 10.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48590 ave 48590 max 48590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48590 Ave neighs/atom = 418.879 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 111433 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 111433 -129.31938 -129.31938 -7.7752827 19.258464 -22.033091 -20.551222 -129.31938 0 111500 -129.3194 -129.3194 -0.67758447 -0.73286839 -0.73516363 -0.5647214 -129.3194 0 111600 -129.3194 -129.3194 -0.14993278 -0.096044772 -0.17347379 -0.18027977 -129.3194 0 111700 -129.3194 -129.3194 -0.0014533624 0.03563417 -0.035682467 -0.0043117901 -129.3194 0 111800 -129.3194 -129.3194 -0.00016770195 0.00075261535 0.0012165803 -0.0024723015 -129.3194 0 111900 -129.3194 -129.3194 -8.8294462e-08 2.7971037e-07 -5.3880917e-07 -5.7845843e-09 -129.3194 0 112000 -129.3194 -129.3194 -2.3979698e-10 1.4777252e-09 -2.2832603e-09 8.614418e-11 -129.3194 0 112043 -129.3194 -129.3194 1.3214711e-09 9.9697152e-10 3.0908602e-11 2.9365331e-09 -129.3194 0 Loop time of 1.50124 on 1 procs for 610 steps with 116 atoms 57.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.319380581 -129.319403688 -129.319403688 Force two-norm initial, final = 0.100731 1.31687e-11 Force max component initial, final = 0.0615422 8.20229e-12 Final line search alpha, max atom move = 1 8.20229e-12 Iterations, force evaluations = 610 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2265 | 1.2265 | 1.2265 | 0.0 | 81.70 Neigh | 0.029564 | 0.029564 | 0.029564 | 0.0 | 1.97 Comm | 0.03142 | 0.03142 | 0.03142 | 0.0 | 2.09 Output | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.01 Modify | 0.00065374 | 0.00065374 | 0.00065374 | 0.0 | 0.04 Other | | 0.2129 | | | 14.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48590 ave 48590 max 48590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48590 Ave neighs/atom = 418.879 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 112043 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 112043 -129.32326 -129.32326 -6.8019854 19.693669 -22.107473 -17.992152 -129.32326 0 112100 -129.32328 -129.32328 -0.10617103 0.36625386 -0.059771231 -0.62499572 -129.32328 0 112200 -129.32328 -129.32328 0.20016749 0.44105849 0.34588455 -0.18644057 -129.32328 0 112300 -129.32328 -129.32328 0.29057959 0.12525085 0.13867679 0.60781114 -129.32328 0 112400 -129.32328 -129.32328 0.35483397 0.071292086 0.77914101 0.21406882 -129.32328 0 112500 -129.32328 -129.32328 0.00010616726 -0.0002583098 0.00020278516 0.00037402641 -129.32328 0 112541 -129.32328 -129.32328 -3.4731737e-05 -4.867723e-05 -2.9631473e-05 -2.5886507e-05 -129.32328 0 Loop time of 0.682224 on 1 procs for 498 steps with 116 atoms 97.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.323264333 -129.323282707 -129.323282707 Force two-norm initial, final = 0.0974424 1.84921e-07 Force max component initial, final = 0.0617486 1.35952e-07 Final line search alpha, max atom move = 1 1.35952e-07 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57989 | 0.57989 | 0.57989 | 0.0 | 85.00 Neigh | 0.0067496 | 0.0067496 | 0.0067496 | 0.0 | 0.99 Comm | 0.024094 | 0.024094 | 0.024094 | 0.0 | 3.53 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.02 Modify | 0.00047112 | 0.00047112 | 0.00047112 | 0.0 | 0.07 Other | | 0.0709 | | | 10.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48542 ave 48542 max 48542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48542 Ave neighs/atom = 418.466 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 112541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 112541 -129.32654 -129.32654 -5.7378896 20.106665 -22.129945 -15.190388 -129.32654 0 112600 -129.32656 -129.32656 0.7719145 -0.048530384 1.4933275 0.87094638 -129.32656 0 112700 -129.32656 -129.32656 0.050843539 0.70527081 -0.29170488 -0.26103531 -129.32656 0 112800 -129.32656 -129.32656 0.067986665 0.15044043 -0.087124917 0.14064448 -129.32656 0 112900 -129.32656 -129.32656 -0.077316179 -0.095560268 -0.070566045 -0.065822223 -129.32656 0 112935 -129.32656 -129.32656 -0.0026759018 0.00063817087 0.0037417783 -0.012407655 -129.32656 0 Loop time of 0.589839 on 1 procs for 394 steps with 116 atoms 96.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.326542869 -129.326556764 -129.326556764 Force two-norm initial, final = 0.0941695 5.89398e-05 Force max component initial, final = 0.0618103 3.46555e-05 Final line search alpha, max atom move = 1 3.46555e-05 Iterations, force evaluations = 394 788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5002 | 0.5002 | 0.5002 | 0.0 | 84.80 Neigh | 0.006788 | 0.006788 | 0.006788 | 0.0 | 1.15 Comm | 0.020498 | 0.020498 | 0.020498 | 0.0 | 3.48 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.02 Modify | 0.00042892 | 0.00042892 | 0.00042892 | 0.0 | 0.07 Other | | 0.06181 | | | 10.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48542 ave 48542 max 48542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48542 Ave neighs/atom = 418.466 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 112935 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 112935 -129.32916 -129.32916 -4.5866524 20.493844 -22.09406 -12.159741 -129.32916 0 113000 -129.32917 -129.32917 0.095492492 -0.017208897 -0.22949425 0.53318062 -129.32917 0 113100 -129.32917 -129.32917 0.042857007 0.078142975 0.00083087903 0.049597167 -129.32917 0 113200 -129.32917 -129.32917 0.024317151 0.0056150827 0.07614166 -0.0088052888 -129.32917 0 113300 -129.32917 -129.32917 0.0500709 0.074793477 0.10339634 -0.027977117 -129.32917 0 113400 -129.32917 -129.32917 2.0305243e-05 -6.92486e-05 6.1994582e-05 6.8169746e-05 -129.32917 0 113500 -129.32917 -129.32917 3.5959547e-05 5.5874447e-05 1.3893146e-05 3.8111048e-05 -129.32917 0 113600 -129.32917 -129.32917 1.3975707e-06 1.3982984e-06 7.5516012e-07 2.0392535e-06 -129.32917 0 113700 -129.32917 -129.32917 -3.5199374e-08 -2.3807282e-08 -2.5105358e-08 -5.668548e-08 -129.32917 0 113740 -129.32917 -129.32917 -6.8038891e-10 4.7616945e-10 3.7536207e-10 -2.8926983e-09 -129.32917 0 Loop time of 1.25845 on 1 procs for 805 steps with 116 atoms 88.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.329163948 -129.329173885 -129.329173885 Force two-norm initial, final = 0.0910921 9.64119e-12 Force max component initial, final = 0.0617091 8.07939e-12 Final line search alpha, max atom move = 1 8.07939e-12 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0585 | 1.0585 | 1.0585 | 0.0 | 84.11 Neigh | 0.012413 | 0.012413 | 0.012413 | 0.0 | 0.99 Comm | 0.052406 | 0.052406 | 0.052406 | 0.0 | 4.16 Output | 0.00017762 | 0.00017762 | 0.00017762 | 0.0 | 0.01 Modify | 0.00080085 | 0.00080085 | 0.00080085 | 0.0 | 0.06 Other | | 0.1341 | | | 10.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48494 ave 48494 max 48494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48494 Ave neighs/atom = 418.052 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 113740 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 113740 -129.33108 -129.33108 -3.3429274 20.850403 -22.010943 -8.868242 -129.33108 0 113800 -129.33108 -129.33108 0.068997001 0.038679663 0.29344139 -0.12513005 -129.33108 0 113900 -129.33108 -129.33108 0.037449666 0.40352653 -0.13228845 -0.15888908 -129.33108 0 114000 -129.33108 -129.33108 -0.0047837075 0.0028139007 -0.076657703 0.05949268 -129.33108 0 114100 -129.33108 -129.33108 0.077988274 -0.018352813 0.14978302 0.10253461 -129.33108 0 114176 -129.33108 -129.33108 -2.1764993e-06 -0.00010166602 0.00010680797 -1.1671447e-05 -129.33108 0 Loop time of 0.825717 on 1 procs for 436 steps with 116 atoms 72.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.331077028 -129.331083569 -129.331083569 Force two-norm initial, final = 0.0884083 4.36318e-07 Force max component initial, final = 0.0614762 2.98323e-07 Final line search alpha, max atom move = 1 2.98323e-07 Iterations, force evaluations = 436 872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72548 | 0.72548 | 0.72548 | 0.0 | 87.86 Neigh | 0.0068305 | 0.0068305 | 0.0068305 | 0.0 | 0.83 Comm | 0.021722 | 0.021722 | 0.021722 | 0.0 | 2.63 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.01 Modify | 0.00043344 | 0.00043344 | 0.00043344 | 0.0 | 0.05 Other | | 0.07116 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48494 ave 48494 max 48494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48494 Ave neighs/atom = 418.052 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 114176 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 114176 -129.33223 -129.33223 -2.0179227 21.172512 -21.866473 -5.3598064 -129.33223 0 114200 -129.33224 -129.33224 -0.091278284 -0.074405177 0.0074974362 -0.20692711 -129.33224 0 114300 -129.33224 -129.33224 -0.1776761 -0.34756265 -0.2216998 0.036234136 -129.33224 0 114400 -129.33224 -129.33224 -0.0022089802 -0.083235031 0.0879225 -0.01131441 -129.33224 0 114500 -129.33224 -129.33224 -0.0011621048 0.0038332047 -0.016254918 0.0089353984 -129.33224 0 114600 -129.33224 -129.33224 0.00018079734 0.00015484036 0.00019200204 0.0001955496 -129.33224 0 114647 -129.33224 -129.33224 -2.7187246e-06 -1.95331e-05 9.8881047e-06 1.4888212e-06 -129.33224 0 Loop time of 0.90154 on 1 procs for 471 steps with 116 atoms 72.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.332233426 -129.332237545 -129.332237545 Force two-norm initial, final = 0.0863851 6.21539e-08 Force max component initial, final = 0.0610722 5.45523e-08 Final line search alpha, max atom move = 1 5.45523e-08 Iterations, force evaluations = 471 942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79029 | 0.79029 | 0.79029 | 0.0 | 87.66 Neigh | 0.0056345 | 0.0056345 | 0.0056345 | 0.0 | 0.62 Comm | 0.023997 | 0.023997 | 0.023997 | 0.0 | 2.66 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.01 Modify | 0.00048637 | 0.00048637 | 0.00048637 | 0.0 | 0.05 Other | | 0.08101 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48493 ave 48493 max 48493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48493 Ave neighs/atom = 418.043 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 114647 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 114647 -129.33259 -129.33259 -0.61381394 21.455908 -21.664526 -1.6328237 -129.33259 0 114700 -129.33259 -129.33259 -0.061165313 -0.18318706 -0.017568467 0.017259585 -129.33259 0 114800 -129.33259 -129.33259 -0.021487557 -0.023163843 -0.0061617106 -0.035137118 -129.33259 0 114900 -129.33259 -129.33259 -0.0023534354 0.0043619102 -0.0089020341 -0.0025201821 -129.33259 0 115000 -129.33259 -129.33259 -0.00030927379 0.003994726 0.0096854811 -0.014608028 -129.33259 0 115014 -129.33259 -129.33259 -0.0028600486 -0.0028363672 -0.0023079072 -0.0034358713 -129.33259 0 Loop time of 0.490093 on 1 procs for 367 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.332587684 -129.332590534 -129.332590534 Force two-norm initial, final = 0.0852883 1.4024e-05 Force max component initial, final = 0.0605078 9.5962e-06 Final line search alpha, max atom move = 1 9.5962e-06 Iterations, force evaluations = 367 734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41997 | 0.41997 | 0.41997 | 0.0 | 85.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017792 | 0.017792 | 0.017792 | 0.0 | 3.63 Output | 0.00010228 | 0.00010228 | 0.00010228 | 0.0 | 0.02 Modify | 0.0003891 | 0.0003891 | 0.0003891 | 0.0 | 0.08 Other | | 0.05184 | | | 10.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48493 ave 48493 max 48493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48493 Ave neighs/atom = 418.043 Neighbor list builds = 0 Dangerous builds = 0 All done Total wall time: 0:04:24 LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 5.36353 5.36353 5.36353 Created orthogonal box = (0 0 0) to (6.56895 3.79259 179.605) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 8.75861 7.58517 9.2899 Created 116 atoms 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 (../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 = 15.898 ghost atom cutoff = 15.898 binsize = 7.949, bins = 1 1 23 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff 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) = 4.443 | 4.443 | 4.443 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -126.85868 -126.85868 4086.4602 -322.53459 -322.53459 12904.45 -126.85868 0 100 -128.81627 -128.81627 -38.523412 29.829125 -41.656582 -103.74278 -128.81627 0 200 -128.82968 -128.82968 12.359415 -25.898461 -51.618315 114.59502 -128.82968 0 300 -128.83126 -128.83126 3.1594152 1.7688953 -5.5814425 13.290793 -128.83126 0 400 -128.83143 -128.83143 -1.9807649 -0.028564002 -1.6187449 -4.2949858 -128.83143 0 500 -128.83145 -128.83145 2.6932786 0.66713305 3.4947199 3.9179828 -128.83145 0 600 -128.83146 -128.83146 -0.7439246 1.0636601 -0.58782134 -2.7076126 -128.83146 0 700 -128.83146 -128.83146 0.53044595 0.15829293 0.97741631 0.45562862 -128.83146 0 800 -128.85281 -128.85281 -17.068987 42.313464 -10.003548 -83.516877 -128.85281 0 900 -129.18373 -129.18373 -13.732691 12.408445 -52.270027 -1.3364913 -129.18373 0 1000 -129.2235 -129.2235 -8.346118 24.82001 -20.929334 -28.929031 -129.2235 0 1100 -129.26054 -129.26054 -47.91989 -82.373416 39.063768 -100.45002 -129.26054 0 1200 -129.27788 -129.27788 -42.769546 79.364486 1.0586399 -208.73176 -129.27788 0 1300 -129.29444 -129.29444 45.307193 99.615336 -37.841438 74.147683 -129.29444 0 1400 -129.2984 -129.2984 -19.148063 -13.421102 -31.609288 -12.413798 -129.2984 0 1500 -129.2989 -129.2989 0.81950116 13.406786 5.4235527 -16.371836 -129.2989 0 1600 -129.29987 -129.29987 9.3869466 6.2617195 13.919647 7.9794733 -129.29987 0 1700 -129.30007 -129.30007 5.3324043 9.4762691 0.787122 5.7338217 -129.30007 0 1800 -129.30025 -129.30025 -0.85357082 0.27619038 -0.8739145 -1.9629883 -129.30025 0 1900 -129.30027 -129.30027 -0.12214201 0.8758931 0.20528315 -1.4476023 -129.30027 0 2000 -129.30029 -129.30029 -2.2476861 -1.2155508 -3.1781673 -2.3493402 -129.30029 0 2100 -129.3003 -129.3003 -8.7263932 -2.8718515 -6.6860289 -16.621299 -129.3003 0 2200 -129.30033 -129.30033 0.24906844 1.1418249 -0.12194093 -0.2726787 -129.30033 0 2300 -129.30033 -129.30033 -0.20349773 -0.23108234 -0.0086483945 -0.37076244 -129.30033 0 2400 -129.30033 -129.30033 0.13165064 0.2155783 -0.040084546 0.21945818 -129.30033 0 2500 -129.30033 -129.30033 0.2936426 0.13674629 0.52772695 0.21645457 -129.30033 0 2600 -129.30033 -129.30033 0.036118964 0.11399491 0.011205608 -0.016843631 -129.30033 0 2700 -129.30033 -129.30033 -0.00068081763 0.031767221 -0.013328068 -0.020481606 -129.30033 0 2800 -129.30033 -129.30033 0.0039766391 0.0064670851 -0.018274466 0.023737298 -129.30033 0 2900 -129.30033 -129.30033 0.015701492 0.013621155 0.016004652 0.01747867 -129.30033 0 3000 -129.30033 -129.30033 -0.010150125 -0.015451037 -0.002348027 -0.01265131 -129.30033 0 3100 -129.30033 -129.30033 -5.7139741e-05 -0.00010242242 -0.00017675346 0.00010775666 -129.30033 0 3173 -129.30033 -129.30033 1.0160931e-05 -1.3227775e-05 2.7238634e-05 1.6471935e-05 -129.30033 0 Loop time of 7.01809 on 1 procs for 3173 steps with 116 atoms 82.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -126.858684657 -129.300328143 -129.300328143 Force two-norm initial, final = 37.8906 1.44606e-06 Force max component initial, final = 36.0395 2.37426e-07 Final line search alpha, max atom move = 1 2.37426e-07 Iterations, force evaluations = 3173 6339 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4958 | 4.4958 | 4.4958 | 0.0 | 64.06 Neigh | 1.6077 | 1.6077 | 1.6077 | 0.0 | 22.91 Comm | 0.30496 | 0.30496 | 0.30496 | 0.0 | 4.35 Output | 0.00075531 | 0.00075531 | 0.00075531 | 0.0 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.6088 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7568 ave 7568 max 7568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48586 ave 48586 max 48586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48586 Ave neighs/atom = 418.845 Neighbor list builds = 1304 Dangerous builds = 846 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 (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3173 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3173 -126.84429 -126.84429 4065.647 847.99891 -1458.9569 12807.899 -126.84429 0 3200 -128.70652 -128.70652 -35.29065 -205.28242 -64.556393 163.96687 -128.70652 0 3300 -128.77935 -128.77935 -0.11094656 -2.6012555 10.517719 -8.2493036 -128.77935 0 3400 -128.79112 -128.79112 -77.845668 -117.7783 -91.893933 -23.864775 -128.79112 0 3500 -128.81105 -128.81105 -346.87994 -389.62677 -431.57614 -219.43692 -128.81105 0 3600 -129.14217 -129.14217 -34.395481 -40.859282 -60.769865 -1.5572962 -129.14217 0 3700 -129.22884 -129.22884 -99.01263 -50.481836 -208.47439 -38.081663 -129.22884 0 3800 -129.27046 -129.27046 -66.888474 -154.61434 -41.541897 -4.5091887 -129.27046 0 3900 -129.2981 -129.2981 -1.9812087 34.115323 55.188793 -95.247742 -129.2981 0 4000 -129.30934 -129.30934 -37.903997 -62.127776 -26.865184 -24.71903 -129.30934 0 4100 -129.317 -129.317 4.335279 1.878923 10.643109 0.48380539 -129.317 0 4200 -129.32122 -129.32122 -4.0195838 -28.423398 -24.235551 40.600198 -129.32122 0 4300 -129.32264 -129.32264 -0.83793335 -8.6321701 7.9112427 -1.7928726 -129.32264 0 4400 -129.3245 -129.3245 3.2031551 0.17177131 4.5656816 4.8720125 -129.3245 0 4500 -129.32534 -129.32534 -1.2885323 -0.72286072 -0.97431235 -2.1684237 -129.32534 0 4600 -129.32677 -129.32677 -1.336653 1.142863 -2.2716712 -2.8811508 -129.32677 0 4700 -129.32848 -129.32848 2.5725283 10.486521 17.638925 -20.407861 -129.32848 0 4800 -129.32919 -129.32919 5.917024 6.1243354 5.7718146 5.8549221 -129.32919 0 4900 -129.3294 -129.3294 4.2299961 -0.97261944 7.8682712 5.7943366 -129.3294 0 5000 -129.3295 -129.3295 -3.0232251 2.5348968 -3.9136938 -7.6908782 -129.3295 0 5100 -129.32952 -129.32952 -0.72533626 0.32153979 -0.4439359 -2.0536127 -129.32952 0 5200 -129.32953 -129.32953 0.35778883 1.4036382 -1.6941919 1.3639202 -129.32953 0 5300 -129.32953 -129.32953 -0.066759742 0.0041983418 0.06223906 -0.26671663 -129.32953 0 5400 -129.32953 -129.32953 0.23482946 0.4849483 -0.037197645 0.25673772 -129.32953 0 5500 -129.32953 -129.32953 -0.00020495295 -0.092740381 -0.16315894 0.25528446 -129.32953 0 5600 -129.32953 -129.32953 0.10385888 -0.11220644 0.41896688 0.0048161994 -129.32953 0 5700 -129.32954 -129.32954 -0.48083516 -0.21349002 -0.85644174 -0.37257374 -129.32954 0 5800 -129.32954 -129.32954 -0.0085457685 -0.011642038 3.4149166e-05 -0.014029416 -129.32954 0 5900 -129.32954 -129.32954 -0.015385565 0.0050229952 -0.027755279 -0.023424411 -129.32954 0 6000 -129.32954 -129.32954 -0.011751261 -0.0041413946 -0.017976412 -0.013135977 -129.32954 0 6100 -129.32954 -129.32954 -0.00602221 0.011205621 -0.028798651 -0.00047360047 -129.32954 0 6200 -129.32954 -129.32954 -0.0021760285 -0.0024988912 -0.0010905658 -0.0029386284 -129.32954 0 6300 -129.32954 -129.32954 -8.5647788e-05 -3.3009431e-06 7.5708513e-05 -0.00032935094 -129.32954 0 6400 -129.32954 -129.32954 -1.5789722e-06 -8.4734848e-06 5.407361e-06 -1.6707928e-06 -129.32954 0 6500 -129.32954 -129.32954 -3.2298938e-05 -4.2787915e-05 -2.2974894e-05 -3.1134005e-05 -129.32954 0 6600 -129.32954 -129.32954 -4.7499158e-09 5.9493364e-08 8.5024201e-08 -1.5876731e-07 -129.32954 0 6700 -129.32954 -129.32954 1.0991554e-09 -4.2196824e-08 5.4624907e-09 4.00318e-08 -129.32954 0 6734 -129.32954 -129.32954 6.9334797e-10 -2.05394e-09 1.2591241e-08 -8.4572575e-09 -129.32954 0 Loop time of 7.49895 on 1 procs for 3561 steps with 116 atoms 93.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -126.844294373 -129.329535222 -129.329535222 Force two-norm initial, final = 37.8612 4.98189e-11 Force max component initial, final = 35.7748 3.52441e-11 Final line search alpha, max atom move = 1 3.52441e-11 Iterations, force evaluations = 3561 7116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7361 | 4.7361 | 4.7361 | 0.0 | 63.16 Neigh | 1.7971 | 1.7971 | 1.7971 | 0.0 | 23.96 Comm | 0.32293 | 0.32293 | 0.32293 | 0.0 | 4.31 Output | 0.0010152 | 0.0010152 | 0.0010152 | 0.0 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.6418 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48562 ave 48562 max 48562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48562 Ave neighs/atom = 418.638 Neighbor list builds = 1556 Dangerous builds = 1044 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6734 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6734 -129.03243 -129.03243 540.4609 -629.53805 852.01408 1398.9067 -129.03243 0 6800 -129.09967 -129.09967 22.903045 28.441299 32.931413 7.3364238 -129.09967 0 6900 -129.10181 -129.10181 -3.4456395 -2.9606831 -2.7429813 -4.633254 -129.10181 0 7000 -129.10183 -129.10183 -0.75766713 0.90206696 -2.0871131 -1.0879552 -129.10183 0 7100 -129.10184 -129.10184 0.1785481 0.4948443 0.089293574 -0.048493585 -129.10184 0 7200 -129.10184 -129.10184 0.22683992 0.336343 0.18458896 0.1595878 -129.10184 0 7300 -129.10184 -129.10184 -0.035691331 -0.079408267 0.18347176 -0.21113749 -129.10184 0 7400 -129.10184 -129.10184 0.1366322 0.06099168 0.15425658 0.19464835 -129.10184 0 7500 -129.10184 -129.10184 0.01121095 -0.14111305 0.048419707 0.12632619 -129.10184 0 7600 -129.10184 -129.10184 -0.0069302697 -0.007425502 -0.0035891718 -0.0097761352 -129.10184 0 7700 -129.10184 -129.10184 -0.001171065 -0.0094609037 -0.0014153403 0.0073630489 -129.10184 0 7800 -129.10184 -129.10184 -0.00054533258 -0.0018745913 0.0035504904 -0.0033118968 -129.10184 0 7900 -129.10184 -129.10184 0.0027547994 0.0013894577 0.0095754213 -0.0027004809 -129.10184 0 7904 -129.10184 -129.10184 0.00012023778 -0.0011113397 0.0014424273 2.962572e-05 -129.10184 0 Loop time of 2.4178 on 1 procs for 1170 steps with 116 atoms 80.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.032432138 -129.101840678 -129.101840678 Force two-norm initial, final = 4.97972 6.06686e-06 Force max component initial, final = 3.90692 4.03001e-06 Final line search alpha, max atom move = 1 4.03001e-06 Iterations, force evaluations = 1170 2340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8672 | 1.8672 | 1.8672 | 0.0 | 77.23 Neigh | 0.20095 | 0.20095 | 0.20095 | 0.0 | 8.31 Comm | 0.09093 | 0.09093 | 0.09093 | 0.0 | 3.76 Output | 0.00031877 | 0.00031877 | 0.00031877 | 0.0 | 0.01 Modify | 0.0013878 | 0.0013878 | 0.0013878 | 0.0 | 0.06 Other | | 0.257 | | | 10.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48585 ave 48585 max 48585 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48585 Ave neighs/atom = 418.836 Neighbor list builds = 186 Dangerous builds = 119 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7904 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7904 -129.10175 -129.10175 0.19848916 -0.14164402 0.21326164 0.52384987 -129.10175 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48585 ave 48585 max 48585 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48585 Ave neighs/atom = 418.836 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7904 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7904 -129.10175 -129.10175 0.19848916 -0.14164402 0.21326164 0.52384987 -129.10175 0 8000 -129.10175 -129.10175 0.00014059263 0.00041763362 -0.00048434564 0.00048848991 -129.10175 0 8100 -129.10175 -129.10175 4.2751103e-05 -1.3124915e-05 0.00010116168 4.0216548e-05 -129.10175 0 8183 -129.10175 -129.10175 -5.0508317e-06 -3.6723915e-06 -5.8627429e-06 -5.6173607e-06 -129.10175 0 Loop time of 0.788439 on 1 procs for 279 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.101748335 -129.101748349 -129.101748349 Force two-norm initial, final = 0.00166582 3.73679e-08 Force max component initial, final = 0.00146477 1.63932e-08 Final line search alpha, max atom move = 1 1.63932e-08 Iterations, force evaluations = 279 558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60543 | 0.60543 | 0.60543 | 0.0 | 76.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056642 | 0.056642 | 0.056642 | 0.0 | 7.18 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.01 Modify | 0.00031161 | 0.00031161 | 0.00031161 | 0.0 | 0.04 Other | | 0.126 | | | 15.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48585 ave 48585 max 48585 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48585 Ave neighs/atom = 418.836 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8183 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8183 -129.10173 -129.10173 0.055862626 -0.043500236 0.065026217 0.1460619 -129.10173 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48585 ave 48585 max 48585 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48585 Ave neighs/atom = 418.836 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8183 -129.10173 -129.10173 0.055862626 -0.043500236 0.065026217 0.1460619 -129.10173 0 8200 -129.10173 -129.10173 -0.00054547542 0.00084421055 -0.0079251776 0.0054445408 -129.10173 0 8300 -129.10173 -129.10173 1.4846518e-05 4.4477245e-05 7.6371927e-05 -7.6309618e-05 -129.10173 0 8400 -129.10173 -129.10173 1.781357e-07 1.7593088e-07 2.6066067e-07 9.7815552e-08 -129.10173 0 8423 -129.10173 -129.10173 -8.5535054e-07 -1.1256317e-06 -8.2953378e-07 -6.1088615e-07 -129.10173 0 Loop time of 0.528116 on 1 procs for 240 steps with 116 atoms 67.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.101732943 -129.101732944 -129.101732944 Force two-norm initial, final = 0.00047622 4.29223e-09 Force max component initial, final = 0.000408412 3.14745e-09 Final line search alpha, max atom move = 1 3.14745e-09 Iterations, force evaluations = 240 480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46507 | 0.46507 | 0.46507 | 0.0 | 88.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01293 | 0.01293 | 0.01293 | 0.0 | 2.45 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.01 Modify | 0.00028872 | 0.00028872 | 0.00028872 | 0.0 | 0.05 Other | | 0.04976 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48585 ave 48585 max 48585 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48585 Ave neighs/atom = 418.836 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8423 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8423 -129.10179 -129.10179 -0.086633469 0.053510708 -0.081728767 -0.23168235 -129.10179 0 Loop time of 1.19209e-06 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.192e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48585 ave 48585 max 48585 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48585 Ave neighs/atom = 418.836 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8423 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8423 -129.10179 -129.10179 -0.086633469 0.053510708 -0.081728767 -0.23168235 -129.10179 0 8461 -129.10179 -129.10179 -0.0042868543 0.0016048116 0.0073784464 -0.021843821 -129.10179 0 Loop time of 0.0597739 on 1 procs for 38 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.101794471 -129.101794473 -129.101794473 Force two-norm initial, final = 0.000713694 6.49923e-05 Force max component initial, final = 0.000647821 6.10788e-05 Final line search alpha, max atom move = 1 6.10788e-05 Iterations, force evaluations = 38 76 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.050803 | 0.050803 | 0.050803 | 0.0 | 84.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0021389 | 0.0021389 | 0.0021389 | 0.0 | 3.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.08 Other | | 0.006786 | | | 11.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48585 ave 48585 max 48585 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48585 Ave neighs/atom = 418.836 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8461 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8461 -129.10175 -129.10175 0.056845246 -0.03727998 0.06659153 0.14122419 -129.10175 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48585 ave 48585 max 48585 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48585 Ave neighs/atom = 418.836 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8461 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8461 -129.10175 -129.10175 0.056845246 -0.03727998 0.06659153 0.14122419 -129.10175 0 8500 -129.10175 -129.10175 -0.00045949236 -0.00053819105 -0.00034758312 -0.0004927029 -129.10175 0 8600 -129.10175 -129.10175 -2.8810641e-05 -5.0747502e-05 -1.0687727e-05 -2.4996693e-05 -129.10175 0 8700 -129.10175 -129.10175 -6.829054e-09 -5.4385944e-09 -7.6909173e-09 -7.3576503e-09 -129.10175 0 8791 -129.10175 -129.10175 3.2886152e-10 -9.275072e-10 5.8914207e-10 1.3249497e-09 -129.10175 0 Loop time of 0.529578 on 1 procs for 330 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.101754091 -129.101754092 -129.101754092 Force two-norm initial, final = 0.00045821 6.2156e-12 Force max component initial, final = 0.000394885 3.70477e-12 Final line search alpha, max atom move = 1 3.70477e-12 Iterations, force evaluations = 330 660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44876 | 0.44876 | 0.44876 | 0.0 | 84.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019178 | 0.019178 | 0.019178 | 0.0 | 3.62 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.02 Modify | 0.00038671 | 0.00038671 | 0.00038671 | 0.0 | 0.07 Other | | 0.06117 | | | 11.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48585 ave 48585 max 48585 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48585 Ave neighs/atom = 418.836 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8791 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8791 -129.10173 -129.10173 0.025505725 -0.014631313 0.022520767 0.068627722 -129.10173 0 Loop time of 1.19209e-06 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.192e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48585 ave 48585 max 48585 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48585 Ave neighs/atom = 418.836 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8791 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8791 -129.10173 -129.10173 0.025505725 -0.014631313 0.022520767 0.068627722 -129.10173 0 8800 -129.10173 -129.10173 -0.00015479472 5.6857854e-05 -0.00066402773 0.00014278573 -129.10173 0 8900 -129.10173 -129.10173 3.6366708e-05 5.7999616e-05 1.6687487e-05 3.4413019e-05 -129.10173 0 9000 -129.10173 -129.10173 -1.0128408e-10 -2.1540488e-10 9.9002535e-11 -1.8744989e-10 -129.10173 0 9100 -129.10173 -129.10173 1.4407468e-09 -3.0569297e-09 7.8654568e-09 -4.8628678e-10 -129.10173 0 9118 -129.10173 -129.10173 8.8068711e-10 3.5447736e-09 -4.6232357e-10 -4.4038872e-10 -129.10173 0 Loop time of 0.502574 on 1 procs for 327 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.101732944 -129.101732944 -129.101732944 Force two-norm initial, final = 0.000208593 1.2789e-11 Force max component initial, final = 0.000191894 9.91176e-12 Final line search alpha, max atom move = 1 9.91176e-12 Iterations, force evaluations = 327 654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42682 | 0.42682 | 0.42682 | 0.0 | 84.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018361 | 0.018361 | 0.018361 | 0.0 | 3.65 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.03 Modify | 0.00039554 | 0.00039554 | 0.00039554 | 0.0 | 0.08 Other | | 0.05686 | | | 11.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48585 ave 48585 max 48585 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48585 Ave neighs/atom = 418.836 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9118 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9118 -129.10173 -129.10173 -0.010120272 0.0096208989 -0.014169367 -0.025812348 -129.10173 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48585 ave 48585 max 48585 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48585 Ave neighs/atom = 418.836 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9118 -129.10173 -129.10173 -0.010120272 0.0096208989 -0.014169367 -0.025812348 -129.10173 0 9200 -129.10173 -129.10173 -6.6550996e-07 4.8023039e-05 3.9404888e-05 -8.9424457e-05 -129.10173 0 9283 -129.10173 -129.10173 8.3454617e-09 1.3944837e-08 2.1569201e-09 8.9346285e-09 -129.10173 0 Loop time of 0.230251 on 1 procs for 165 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.10173103 -129.10173103 -129.10173103 Force two-norm initial, final = 9.04595e-05 5.31977e-11 Force max component initial, final = 7.21755e-05 3.8992e-11 Final line search alpha, max atom move = 1 3.8992e-11 Iterations, force evaluations = 165 330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1969 | 0.1969 | 0.1969 | 0.0 | 85.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0082123 | 0.0082123 | 0.0082123 | 0.0 | 3.57 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.01 Modify | 0.00017667 | 0.00017667 | 0.00017667 | 0.0 | 0.08 Other | | 0.02494 | | | 10.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48585 ave 48585 max 48585 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48585 Ave neighs/atom = 418.836 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9283 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9283 -129.10175 -129.10175 -0.045743383 0.033872801 -0.050857664 -0.12024529 -129.10175 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48585 ave 48585 max 48585 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48585 Ave neighs/atom = 418.836 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9283 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9283 -129.10175 -129.10175 -0.045743383 0.033872801 -0.050857664 -0.12024529 -129.10175 0 9300 -129.10175 -129.10175 0.00044246298 0.0028623245 -0.001701265 0.00016632941 -129.10175 0 9400 -129.10175 -129.10175 1.421165e-06 2.2159313e-05 -1.4706792e-05 -3.1890262e-06 -129.10175 0 9500 -129.10175 -129.10175 4.6680654e-08 7.2326884e-08 3.4463046e-08 3.3252031e-08 -129.10175 0 9600 -129.10175 -129.10175 9.9666861e-09 1.4061036e-08 8.5963226e-09 7.2426997e-09 -129.10175 0 9603 -129.10175 -129.10175 -1.7303421e-08 -2.1623913e-08 -8.8862162e-09 -2.1400133e-08 -129.10175 0 Loop time of 0.564446 on 1 procs for 320 steps with 116 atoms 86.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.101748348 -129.101748349 -129.101748349 Force two-norm initial, final = 0.000386413 8.98225e-11 Force max component initial, final = 0.000336225 6.04639e-11 Final line search alpha, max atom move = 1 6.04639e-11 Iterations, force evaluations = 320 640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45975 | 0.45975 | 0.45975 | 0.0 | 81.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017716 | 0.017716 | 0.017716 | 0.0 | 3.14 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.02 Modify | 0.00035644 | 0.00035644 | 0.00035644 | 0.0 | 0.06 Other | | 0.08651 | | | 15.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48585 ave 48585 max 48585 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48585 Ave neighs/atom = 418.836 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9603 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9603 -129.10174 -129.10174 0.027325744 -0.019969004 0.03001654 0.071929697 -129.10174 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48585 ave 48585 max 48585 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48585 Ave neighs/atom = 418.836 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9603 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9603 -129.10174 -129.10174 0.027325744 -0.019969004 0.03001654 0.071929697 -129.10174 0 9700 -129.10174 -129.10174 -3.0175964e-05 1.6830988e-05 -9.7386579e-06 -9.7620223e-05 -129.10174 0 9800 -129.10174 -129.10174 3.8022577e-10 1.0631504e-10 -5.2927141e-10 1.5636337e-09 -129.10174 0 9809 -129.10174 -129.10174 -3.7248885e-09 -1.1212359e-09 1.4812225e-09 -1.1534652e-08 -129.10174 0 Loop time of 0.318386 on 1 procs for 206 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.101737285 -129.101737285 -129.101737285 Force two-norm initial, final = 0.000230319 3.60135e-11 Force max component initial, final = 0.000201127 3.22527e-11 Final line search alpha, max atom move = 1 3.22527e-11 Iterations, force evaluations = 206 412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2701 | 0.2701 | 0.2701 | 0.0 | 84.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011575 | 0.011575 | 0.011575 | 0.0 | 3.64 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.02 Modify | 0.00025153 | 0.00025153 | 0.00025153 | 0.0 | 0.08 Other | | 0.0364 | | | 11.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48585 ave 48585 max 48585 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48585 Ave neighs/atom = 418.836 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9809 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9809 -129.10173 -129.10173 0.01841978 -0.013905404 0.020843764 0.048320979 -129.10173 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48585 ave 48585 max 48585 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48585 Ave neighs/atom = 418.836 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9809 -129.10173 -129.10173 0.01841978 -0.013905404 0.020843764 0.048320979 -129.10173 0 9900 -129.10173 -129.10173 9.8011862e-06 1.6678387e-06 2.9542267e-06 2.4781493e-05 -129.10173 0 9935 -129.10173 -129.10173 -3.8121279e-07 -1.0861231e-06 -5.2869237e-07 4.711771e-07 -129.10173 0 Loop time of 0.187033 on 1 procs for 126 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.10173103 -129.10173103 -129.10173103 Force two-norm initial, final = 0.000156124 7.27863e-09 Force max component initial, final = 0.000135113 3.03697e-09 Final line search alpha, max atom move = 1 3.03697e-09 Iterations, force evaluations = 126 252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15925 | 0.15925 | 0.15925 | 0.0 | 85.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0067289 | 0.0067289 | 0.0067289 | 0.0 | 3.60 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.01 Modify | 0.00014234 | 0.00014234 | 0.00014234 | 0.0 | 0.08 Other | | 0.02089 | | | 11.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48585 ave 48585 max 48585 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48585 Ave neighs/atom = 418.836 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9935 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9935 -129.10173 -129.10173 0.0095130978 -0.0078431689 0.01167057 0.024711892 -129.10173 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48585 ave 48585 max 48585 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48585 Ave neighs/atom = 418.836 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9935 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9935 -129.10173 -129.10173 0.0095130978 -0.0078431689 0.01167057 0.024711892 -129.10173 0 10000 -129.10173 -129.10173 -1.1817543e-06 -4.1162754e-07 -5.8489028e-08 -3.0751462e-06 -129.10173 0 10085 -129.10173 -129.10173 2.0332146e-08 1.9749339e-08 2.7229659e-08 1.401744e-08 -129.10173 0 Loop time of 0.229453 on 1 procs for 150 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.101729583 -129.101729583 -129.101729583 Force two-norm initial, final = 8.20467e-05 1.60058e-10 Force max component initial, final = 6.90984e-05 7.61385e-11 Final line search alpha, max atom move = 1 7.61385e-11 Iterations, force evaluations = 150 300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19507 | 0.19507 | 0.19507 | 0.0 | 85.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0083086 | 0.0083086 | 0.0083086 | 0.0 | 3.62 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.01 Modify | 0.00018144 | 0.00018144 | 0.00018144 | 0.0 | 0.08 Other | | 0.02586 | | | 11.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48585 ave 48585 max 48585 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48585 Ave neighs/atom = 418.836 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10085 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10085 -129.10173 -129.10173 0.0006070216 -0.001778939 0.0024985584 0.0011014453 -129.10173 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48585 ave 48585 max 48585 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48585 Ave neighs/atom = 418.836 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10085 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10085 -129.10173 -129.10173 0.0006070216 -0.001778939 0.0024985584 0.0011014453 -129.10173 0 10100 -129.10173 -129.10173 -3.3309044e-07 -1.6838153e-05 5.3026463e-06 1.0536236e-05 -129.10173 0 10177 -129.10173 -129.10173 1.3235719e-07 4.8199328e-07 -5.4567155e-07 4.6074983e-07 -129.10173 0 Loop time of 0.133927 on 1 procs for 92 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.101732944 -129.101732944 -129.101732944 Force two-norm initial, final = 1.0844e-05 2.62963e-09 Force max component initial, final = 6.98637e-06 1.52579e-09 Final line search alpha, max atom move = 1 1.52579e-09 Iterations, force evaluations = 92 184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11433 | 0.11433 | 0.11433 | 0.0 | 85.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0047579 | 0.0047579 | 0.0047579 | 0.0 | 3.55 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.02 Modify | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.08 Other | | 0.0147 | | | 10.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48585 ave 48585 max 48585 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48585 Ave neighs/atom = 418.836 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10177 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10177 -129.10173 -129.10173 0.00080994576 0.00013208106 -0.00010324594 0.0024010022 -129.10173 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48585 ave 48585 max 48585 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48585 Ave neighs/atom = 418.836 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10177 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10177 -129.10173 -129.10173 0.00080994576 0.00013208106 -0.00010324594 0.0024010022 -129.10173 0 10200 -129.10173 -129.10173 -2.3133468e-06 4.8615275e-06 -8.5570832e-06 -3.2444847e-06 -129.10173 0 10300 -129.10173 -129.10173 1.2276093e-07 2.2148082e-07 1.3607195e-08 1.3319479e-07 -129.10173 0 10400 -129.10173 -129.10173 1.0058438e-09 -1.5891493e-09 7.1267961e-09 -2.5201153e-09 -129.10173 0 10406 -129.10173 -129.10173 -1.2838903e-09 1.0173465e-09 -2.2060146e-09 -2.6630027e-09 -129.10173 0 Loop time of 0.385566 on 1 procs for 229 steps with 116 atoms 97.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.101730662 -129.101730662 -129.101730662 Force two-norm initial, final = 6.84837e-06 2.91713e-11 Force max component initial, final = 6.71359e-06 7.44618e-12 Final line search alpha, max atom move = 1 7.44618e-12 Iterations, force evaluations = 229 458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32839 | 0.32839 | 0.32839 | 0.0 | 85.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013582 | 0.013582 | 0.013582 | 0.0 | 3.52 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.02 Modify | 0.00029159 | 0.00029159 | 0.00029159 | 0.0 | 0.08 Other | | 0.04323 | | | 11.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48585 ave 48585 max 48585 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48585 Ave neighs/atom = 418.836 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10406 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10406 -129.10173 -129.10173 -0.0014168055 0.0016473544 -0.0023958186 -0.0035019524 -129.10173 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48585 ave 48585 max 48585 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48585 Ave neighs/atom = 418.836 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10406 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10406 -129.10173 -129.10173 -0.0014168055 0.0016473544 -0.0023958186 -0.0035019524 -129.10173 0 10500 -129.10173 -129.10173 1.5194034e-06 9.1531177e-07 1.0310903e-06 2.6118081e-06 -129.10173 0 10600 -129.10173 -129.10173 2.5307864e-07 4.8566052e-07 3.9567146e-07 -1.2209606e-07 -129.10173 0 10700 -129.10173 -129.10173 -1.2341642e-07 -4.6077415e-09 -6.9438693e-09 -3.5869764e-07 -129.10173 0 10800 -129.10173 -129.10173 -2.0406221e-08 -6.1932418e-08 3.1405281e-08 -3.0691527e-08 -129.10173 0 10849 -129.10173 -129.10173 -4.6117462e-09 -4.219297e-10 -7.2929677e-09 -6.1203412e-09 -129.10173 0 Loop time of 0.66554 on 1 procs for 443 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.101729583 -129.101729583 -129.101729583 Force two-norm initial, final = 1.3574e-05 2.73827e-11 Force max component initial, final = 9.79202e-06 2.03923e-11 Final line search alpha, max atom move = 1 2.03923e-11 Iterations, force evaluations = 443 885 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56642 | 0.56642 | 0.56642 | 0.0 | 85.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023903 | 0.023903 | 0.023903 | 0.0 | 3.59 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.02 Modify | 0.00054193 | 0.00054193 | 0.00054193 | 0.0 | 0.08 Other | | 0.07455 | | | 11.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48585 ave 48585 max 48585 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48585 Ave neighs/atom = 418.836 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10849 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10849 -129.10173 -129.10173 -0.0036434027 0.0031631131 -0.0046889298 -0.0094043915 -129.10173 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48585 ave 48585 max 48585 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48585 Ave neighs/atom = 418.836 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10849 -129.10173 -129.10173 -0.0036434027 0.0031631131 -0.0046889298 -0.0094043915 -129.10173 0 10900 -129.10173 -129.10173 1.1732547e-05 7.4672484e-06 1.6900754e-05 1.0829638e-05 -129.10173 0 11000 -129.10173 -129.10173 5.5429734e-09 4.0162073e-08 1.94651e-08 -4.2998252e-08 -129.10173 0 11070 -129.10173 -129.10173 3.5054371e-09 5.0544122e-09 1.3109836e-09 4.1509155e-09 -129.10173 0 Loop time of 0.443166 on 1 procs for 221 steps with 116 atoms 78.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.101729705 -129.101729705 -129.101729705 Force two-norm initial, final = 3.17958e-05 1.93574e-11 Force max component initial, final = 2.62962e-05 1.41329e-11 Final line search alpha, max atom move = 1 1.41329e-11 Iterations, force evaluations = 221 442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39005 | 0.39005 | 0.39005 | 0.0 | 88.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012529 | 0.012529 | 0.012529 | 0.0 | 2.83 Output | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.01 Modify | 0.000283 | 0.000283 | 0.000283 | 0.0 | 0.06 Other | | 0.04025 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48585 ave 48585 max 48585 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48585 Ave neighs/atom = 418.836 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11070 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11070 -129.10173 -129.10173 0.0021000372 -0.0017710308 0.0026311159 0.0054400264 -129.10173 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48585 ave 48585 max 48585 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48585 Ave neighs/atom = 418.836 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11070 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11070 -129.10173 -129.10173 0.0021000372 -0.0017710308 0.0026311159 0.0054400264 -129.10173 0 11100 -129.10173 -129.10173 -0.00035113737 -0.00033012683 -0.00038314932 -0.00034013596 -129.10173 0 11200 -129.10173 -129.10173 -2.5730197e-07 -1.2325262e-07 -2.5002697e-07 -3.9862632e-07 -129.10173 0 11268 -129.10173 -129.10173 -3.2014106e-09 -7.9176377e-10 2.189377e-10 -9.0314059e-09 -129.10173 0 Loop time of 0.321803 on 1 procs for 198 steps with 116 atoms 92.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.101729494 -129.101729494 -129.101729494 Force two-norm initial, final = 1.82029e-05 3.34154e-11 Force max component initial, final = 1.52112e-05 2.52533e-11 Final line search alpha, max atom move = 1 2.52533e-11 Iterations, force evaluations = 198 396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27316 | 0.27316 | 0.27316 | 0.0 | 84.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010664 | 0.010664 | 0.010664 | 0.0 | 3.31 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.01 Modify | 0.00022244 | 0.00022244 | 0.00022244 | 0.0 | 0.07 Other | | 0.03771 | | | 11.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48585 ave 48585 max 48585 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48585 Ave neighs/atom = 418.836 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11268 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11268 -129.10173 -129.10173 0.0015433812 -0.0013920923 0.0020578337 0.0039644021 -129.10173 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48585 ave 48585 max 48585 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48585 Ave neighs/atom = 418.836 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11268 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11268 -129.10173 -129.10173 0.0015433812 -0.0013920923 0.0020578337 0.0039644021 -129.10173 0 11300 -129.10173 -129.10173 -1.5296971e-07 -1.745898e-06 2.5454649e-06 -1.2584761e-06 -129.10173 0 11340 -129.10173 -129.10173 1.3410749e-07 -9.6033911e-08 2.7165661e-07 2.2669977e-07 -129.10173 0 Loop time of 0.19544 on 1 procs for 72 steps with 116 atoms 59.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -129.101729583 -129.101729583 -129.101729583 Force two-norm initial, final = 1.35984e-05 7.18149e-09 Force max component initial, final = 1.10851e-05 2.67073e-09 Final line search alpha, max atom move = 0.5 1.33536e-09 Iterations, force evaluations = 72 144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16162 | 0.16162 | 0.16162 | 0.0 | 82.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0040748 | 0.0040748 | 0.0040748 | 0.0 | 2.08 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.01 Modify | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.05 Other | | 0.02963 | | | 15.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48585 ave 48585 max 48585 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48585 Ave neighs/atom = 418.836 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11340 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11340 -129.10173 -129.10173 -0.00070197503 0.00064858063 -0.00095698272 -0.001797523 -129.10173 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48585 ave 48585 max 48585 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48585 Ave neighs/atom = 418.836 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11340 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11340 -129.10173 -129.10173 -0.00070197503 0.00064858063 -0.00095698272 -0.001797523 -129.10173 0 11400 -129.10173 -129.10173 -3.3780834e-06 -3.530084e-06 -3.3834059e-06 -3.2207604e-06 -129.10173 0 11416 -129.10173 -129.10173 -4.6959669e-12 -1.3519307e-09 3.5130583e-10 9.8653697e-10 -129.10173 0 Loop time of 0.119755 on 1 procs for 76 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -129.101729501 -129.101729501 -129.101729501 Force two-norm initial, final = 6.22579e-06 5.83575e-11 Force max component initial, final = 5.02616e-06 1.02031e-11 Final line search alpha, max atom move = 0.5 5.10154e-12 Iterations, force evaluations = 76 152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10141 | 0.10141 | 0.10141 | 0.0 | 84.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0044558 | 0.0044558 | 0.0044558 | 0.0 | 3.72 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.02 Modify | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.08 Other | | 0.01378 | | | 11.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48585 ave 48585 max 48585 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48585 Ave neighs/atom = 418.836 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11416 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11416 -129.10173 -129.10173 -0.00084127133 0.0007434108 -0.0011005737 -0.0021666511 -129.10173 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48585 ave 48585 max 48585 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48585 Ave neighs/atom = 418.836 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11416 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11416 -129.10173 -129.10173 -0.00084127133 0.0007434108 -0.0011005737 -0.0021666511 -129.10173 0 11486 -129.10173 -129.10173 -1.846621e-07 -7.3115316e-06 3.3625585e-07 6.4212894e-06 -129.10173 0 Loop time of 0.197322 on 1 procs for 70 steps with 116 atoms 52.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.101729494 -129.101729494 -129.101729494 Force two-norm initial, final = 7.37368e-06 2.73837e-08 Force max component initial, final = 6.0583e-06 2.04442e-08 Final line search alpha, max atom move = 1 2.04442e-08 Iterations, force evaluations = 70 140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14969 | 0.14969 | 0.14969 | 0.0 | 75.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020012 | 0.020012 | 0.020012 | 0.0 | 10.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.2493e-05 | 8.2493e-05 | 8.2493e-05 | 0.0 | 0.04 Other | | 0.02754 | | | 13.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48585 ave 48585 max 48585 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48585 Ave neighs/atom = 418.836 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11486 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11486 -129.10173 -129.10173 -0.00098061776 0.00083083629 -0.0012435573 -0.0025291323 -129.10173 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48585 ave 48585 max 48585 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48585 Ave neighs/atom = 418.836 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11486 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11486 -129.10173 -129.10173 -0.00098061776 0.00083083629 -0.0012435573 -0.0025291323 -129.10173 0 11500 -129.10173 -129.10173 -0.00019741697 -0.00066315201 0.00033187937 -0.00026097825 -129.10173 0 11531 -129.10173 -129.10173 6.4102286e-05 6.2129241e-05 6.3035922e-05 6.7141696e-05 -129.10173 0 Loop time of 0.102444 on 1 procs for 45 steps with 116 atoms 70.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.101729562 -129.101729562 -129.101729562 Force two-norm initial, final = 8.50395e-06 3.10896e-07 Force max component initial, final = 7.07186e-06 1.87739e-07 Final line search alpha, max atom move = 1 1.87739e-07 Iterations, force evaluations = 45 90 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.09199 | 0.09199 | 0.09199 | 0.0 | 89.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0024948 | 0.0024948 | 0.0024948 | 0.0 | 2.44 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.03 Modify | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.06 Other | | 0.007868 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48585 ave 48585 max 48585 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48585 Ave neighs/atom = 418.836 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11531 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11531 -129.10173 -129.10173 0.00057171477 -0.00036878715 0.00070289862 0.0013810328 -129.10173 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48585 ave 48585 max 48585 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48585 Ave neighs/atom = 418.836 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11531 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11531 -129.10173 -129.10173 0.00057171477 -0.00036878715 0.00070289862 0.0013810328 -129.10173 0 11600 -129.10173 -129.10173 6.2153759e-08 -6.1985654e-09 1.2644786e-07 6.6211981e-08 -129.10173 0 11700 -129.10173 -129.10173 1.5354136e-10 1.1513843e-09 4.3682798e-11 -7.3444301e-10 -129.10173 0 11758 -129.10173 -129.10173 -1.9027809e-10 1.4125762e-10 2.0209597e-10 -9.1418787e-10 -129.10173 0 Loop time of 0.346215 on 1 procs for 227 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.101729518 -129.101729518 -129.101729518 Force two-norm initial, final = 4.59415e-06 3.38291e-12 Force max component initial, final = 3.86159e-06 2.55622e-12 Final line search alpha, max atom move = 1 2.55622e-12 Iterations, force evaluations = 227 454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29454 | 0.29454 | 0.29454 | 0.0 | 85.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012396 | 0.012396 | 0.012396 | 0.0 | 3.58 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.01 Modify | 0.00024748 | 0.00024748 | 0.00024748 | 0.0 | 0.07 Other | | 0.03899 | | | 11.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48585 ave 48585 max 48585 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48585 Ave neighs/atom = 418.836 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11758 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11758 -129.10173 -129.10173 0.00047282182 -0.00040723227 0.00060403291 0.0012216648 -129.10173 0 Loop time of 1.19209e-06 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.192e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48585 ave 48585 max 48585 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48585 Ave neighs/atom = 418.836 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11758 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11758 -129.10173 -129.10173 0.00047282182 -0.00040723227 0.00060403291 0.0012216648 -129.10173 0 11800 -129.10173 -129.10173 1.0207992e-05 2.5822637e-05 2.2134791e-05 -1.7333453e-05 -129.10173 0 11900 -129.10173 -129.10173 2.3425519e-09 1.5276467e-08 -7.7274885e-09 -5.2132238e-10 -129.10173 0 11930 -129.10173 -129.10173 2.6551708e-10 1.4374259e-10 -1.1338616e-10 7.6619482e-10 -129.10173 0 Loop time of 0.270579 on 1 procs for 172 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.101729494 -129.101729494 -129.101729494 Force two-norm initial, final = 4.11844e-06 5.61268e-12 Force max component initial, final = 3.41597e-06 2.1424e-12 Final line search alpha, max atom move = 1 2.1424e-12 Iterations, force evaluations = 172 344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22972 | 0.22972 | 0.22972 | 0.0 | 84.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0097954 | 0.0097954 | 0.0097954 | 0.0 | 3.62 Output | 5.126e-05 | 5.126e-05 | 5.126e-05 | 0.0 | 0.02 Modify | 0.0001967 | 0.0001967 | 0.0001967 | 0.0 | 0.07 Other | | 0.03082 | | | 11.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48585 ave 48585 max 48585 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48585 Ave neighs/atom = 418.836 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11930 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11930 -129.10173 -129.10173 0.00043803177 -0.0003835483 0.0005682026 0.001129441 -129.10173 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48585 ave 48585 max 48585 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48585 Ave neighs/atom = 418.836 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11930 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11930 -129.10173 -129.10173 0.00043803177 -0.0003835483 0.0005682026 0.001129441 -129.10173 0 12000 -129.10173 -129.10173 -1.1411764e-07 -9.6273429e-08 -1.3503968e-07 -1.1103982e-07 -129.10173 0 12099 -129.10173 -129.10173 2.1917811e-08 1.5685412e-08 2.2953971e-08 2.7114048e-08 -129.10173 0 Loop time of 0.26794 on 1 procs for 169 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.101729488 -129.101729488 -129.101729488 Force two-norm initial, final = 3.83062e-06 1.08699e-10 Force max component initial, final = 3.1581e-06 7.58152e-11 Final line search alpha, max atom move = 1 7.58152e-11 Iterations, force evaluations = 169 338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22775 | 0.22775 | 0.22775 | 0.0 | 85.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0096338 | 0.0096338 | 0.0096338 | 0.0 | 3.60 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.01 Modify | 0.00019884 | 0.00019884 | 0.00019884 | 0.0 | 0.07 Other | | 0.03034 | | | 11.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48585 ave 48585 max 48585 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48585 Ave neighs/atom = 418.836 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 12099 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12099 -129.10173 -129.10173 0.00040326285 -0.0003598488 0.00053239568 0.0010372417 -129.10173 0 Loop time of 1.19209e-06 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.192e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48585 ave 48585 max 48585 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48585 Ave neighs/atom = 418.836 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12099 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12099 -129.10173 -129.10173 0.00040326285 -0.0003598488 0.00053239568 0.0010372417 -129.10173 0 12100 -129.10173 -129.10173 -0.00025152439 -0.00042125107 -0.00015502745 -0.00017829466 -129.10173 0 12200 -129.10173 -129.10173 1.7297241e-08 4.2667375e-08 -3.049214e-08 3.9716489e-08 -129.10173 0 12300 -129.10173 -129.10173 -2.6009317e-09 -4.6473494e-09 -1.7571364e-09 -1.3983092e-09 -129.10173 0 12306 -129.10173 -129.10173 -3.164336e-09 -3.16979e-09 -5.1104537e-09 -1.2127642e-09 -129.10173 0 Loop time of 0.332166 on 1 procs for 207 steps with 116 atoms 87.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.101729501 -129.101729501 -129.101729501 Force two-norm initial, final = 3.54325e-06 1.74794e-11 Force max component initial, final = 2.90029e-06 1.42896e-11 Final line search alpha, max atom move = 1 1.42896e-11 Iterations, force evaluations = 207 414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28994 | 0.28994 | 0.28994 | 0.0 | 87.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010293 | 0.010293 | 0.010293 | 0.0 | 3.10 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.02 Modify | 0.00024009 | 0.00024009 | 0.00024009 | 0.0 | 0.07 Other | | 0.03163 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48585 ave 48585 max 48585 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48585 Ave neighs/atom = 418.836 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 12306 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12306 -129.10173 -129.10173 -0.00019727469 0.0001769685 -0.00026171256 -0.00050708 -129.10173 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48585 ave 48585 max 48585 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48585 Ave neighs/atom = 418.836 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12306 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12306 -129.10173 -129.10173 -0.00019727469 0.0001769685 -0.00026171256 -0.00050708 -129.10173 0 12400 -129.10173 -129.10173 -2.7304507e-08 2.4289194e-07 -2.76129e-07 -4.8676458e-08 -129.10173 0 12414 -129.10173 -129.10173 -4.5967343e-08 2.9580388e-08 -1.5148392e-07 -1.5998498e-08 -129.10173 0 Loop time of 0.277609 on 1 procs for 108 steps with 116 atoms 62.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.101729492 -129.101729492 -129.101729492 Force two-norm initial, final = 1.73569e-06 4.35336e-10 Force max component initial, final = 1.41788e-06 4.23573e-10 Final line search alpha, max atom move = 1 4.23573e-10 Iterations, force evaluations = 108 216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23888 | 0.23888 | 0.23888 | 0.0 | 86.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0063856 | 0.0063856 | 0.0063856 | 0.0 | 2.30 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.01 Modify | 0.00013947 | 0.00013947 | 0.00013947 | 0.0 | 0.05 Other | | 0.03218 | | | 11.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48585 ave 48585 max 48585 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48585 Ave neighs/atom = 418.836 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 12414 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12414 -129.10173 -129.10173 -0.00020601512 0.00018292221 -0.00027081643 -0.00053015115 -129.10173 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48585 ave 48585 max 48585 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48585 Ave neighs/atom = 418.836 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12414 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12414 -129.10173 -129.10173 -0.00020601512 0.00018292221 -0.00027081643 -0.00053015115 -129.10173 0 12500 -129.10173 -129.10173 -1.4753405e-07 -6.1957283e-08 -2.8926632e-07 -9.1378554e-08 -129.10173 0 12534 -129.10173 -129.10173 -2.069611e-09 -3.3732199e-10 3.53919e-09 -9.4107009e-09 -129.10173 0 Loop time of 0.186449 on 1 procs for 120 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.101729488 -129.101729488 -129.101729488 Force two-norm initial, final = 1.80773e-06 3.64143e-11 Force max component initial, final = 1.48239e-06 2.63138e-11 Final line search alpha, max atom move = 1 2.63138e-11 Iterations, force evaluations = 120 240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15834 | 0.15834 | 0.15834 | 0.0 | 84.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0066912 | 0.0066912 | 0.0066912 | 0.0 | 3.59 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.02 Modify | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.07 Other | | 0.02125 | | | 11.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48585 ave 48585 max 48585 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48585 Ave neighs/atom = 418.836 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:00:25 LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 5.36353 5.36353 5.36353 Created orthogonal box = (0 0 0) to (6.56895 3.79259 179.605) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 8.75861 7.58517 9.2899 Created 116 atoms 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 (../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 = 15.898 ghost atom cutoff = 15.898 binsize = 7.949, bins = 1 1 23 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff 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) = 4.443 | 4.443 | 4.443 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -126.85868 -126.85868 4086.4602 -322.53459 -322.53459 12904.45 -126.85868 0 100 -128.81627 -128.81627 -38.523412 29.829125 -41.656582 -103.74278 -128.81627 0 200 -128.82968 -128.82968 12.359415 -25.898461 -51.618315 114.59502 -128.82968 0 300 -128.83126 -128.83126 3.1594152 1.7688953 -5.5814425 13.290793 -128.83126 0 400 -128.83143 -128.83143 -1.9807649 -0.028564002 -1.6187449 -4.2949858 -128.83143 0 500 -128.83145 -128.83145 2.6932786 0.66713305 3.4947199 3.9179828 -128.83145 0 600 -128.83146 -128.83146 -0.7439246 1.0636601 -0.58782134 -2.7076126 -128.83146 0 700 -128.83146 -128.83146 0.53044595 0.15829293 0.97741631 0.45562862 -128.83146 0 800 -128.85281 -128.85281 -17.068987 42.313464 -10.003548 -83.516877 -128.85281 0 900 -129.18373 -129.18373 -13.732691 12.408445 -52.270027 -1.3364913 -129.18373 0 1000 -129.2235 -129.2235 -8.346118 24.82001 -20.929334 -28.929031 -129.2235 0 1100 -129.26054 -129.26054 -47.91989 -82.373416 39.063768 -100.45002 -129.26054 0 1200 -129.27788 -129.27788 -42.769546 79.364486 1.0586399 -208.73176 -129.27788 0 1300 -129.29444 -129.29444 45.307193 99.615336 -37.841438 74.147683 -129.29444 0 1400 -129.2984 -129.2984 -19.148063 -13.421102 -31.609288 -12.413798 -129.2984 0 1500 -129.2989 -129.2989 0.81950116 13.406786 5.4235527 -16.371836 -129.2989 0 1600 -129.29987 -129.29987 9.3869466 6.2617195 13.919647 7.9794733 -129.29987 0 1700 -129.30007 -129.30007 5.3324043 9.4762691 0.787122 5.7338217 -129.30007 0 1800 -129.30025 -129.30025 -0.85357082 0.27619038 -0.8739145 -1.9629883 -129.30025 0 1900 -129.30027 -129.30027 -0.12214201 0.8758931 0.20528315 -1.4476023 -129.30027 0 2000 -129.30029 -129.30029 -2.2476861 -1.2155508 -3.1781673 -2.3493402 -129.30029 0 2100 -129.3003 -129.3003 -8.7263932 -2.8718515 -6.6860289 -16.621299 -129.3003 0 2200 -129.30033 -129.30033 0.24906844 1.1418249 -0.12194093 -0.2726787 -129.30033 0 2300 -129.30033 -129.30033 -0.20349773 -0.23108234 -0.0086483945 -0.37076244 -129.30033 0 2400 -129.30033 -129.30033 0.13165064 0.2155783 -0.040084546 0.21945818 -129.30033 0 2500 -129.30033 -129.30033 0.2936426 0.13674629 0.52772695 0.21645457 -129.30033 0 2600 -129.30033 -129.30033 0.036118964 0.11399491 0.011205608 -0.016843631 -129.30033 0 2700 -129.30033 -129.30033 -0.00068081763 0.031767221 -0.013328068 -0.020481606 -129.30033 0 2800 -129.30033 -129.30033 0.0039766391 0.0064670851 -0.018274466 0.023737298 -129.30033 0 2900 -129.30033 -129.30033 0.015701492 0.013621155 0.016004652 0.01747867 -129.30033 0 3000 -129.30033 -129.30033 -0.010150125 -0.015451037 -0.002348027 -0.01265131 -129.30033 0 3100 -129.30033 -129.30033 -5.7139741e-05 -0.00010242242 -0.00017675346 0.00010775666 -129.30033 0 3173 -129.30033 -129.30033 1.0160931e-05 -1.3227775e-05 2.7238634e-05 1.6471935e-05 -129.30033 0 Loop time of 7.96202 on 1 procs for 3173 steps with 116 atoms 71.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -126.858684657 -129.300328143 -129.300328143 Force two-norm initial, final = 37.8906 1.44606e-06 Force max component initial, final = 36.0395 2.37426e-07 Final line search alpha, max atom move = 1 2.37426e-07 Iterations, force evaluations = 3173 6339 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0892 | 5.0892 | 5.0892 | 0.0 | 63.92 Neigh | 1.8311 | 1.8311 | 1.8311 | 0.0 | 23.00 Comm | 0.43046 | 0.43046 | 0.43046 | 0.0 | 5.41 Output | 0.00080156 | 0.00080156 | 0.00080156 | 0.0 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.6104 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7568 ave 7568 max 7568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48586 ave 48586 max 48586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48586 Ave neighs/atom = 418.845 Neighbor list builds = 1304 Dangerous builds = 846 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 (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3173 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3173 -126.84429 -126.84429 4065.647 847.99891 -1458.9569 12807.899 -126.84429 0 3200 -128.70652 -128.70652 -35.29065 -205.28242 -64.556393 163.96687 -128.70652 0 3300 -128.77935 -128.77935 -0.11094656 -2.6012555 10.517719 -8.2493036 -128.77935 0 3400 -128.79112 -128.79112 -77.845668 -117.7783 -91.893933 -23.864775 -128.79112 0 3500 -128.81105 -128.81105 -346.87994 -389.62677 -431.57614 -219.43692 -128.81105 0 3600 -129.14217 -129.14217 -34.395481 -40.859282 -60.769865 -1.5572962 -129.14217 0 3700 -129.22884 -129.22884 -99.01263 -50.481836 -208.47439 -38.081663 -129.22884 0 3800 -129.27046 -129.27046 -66.888474 -154.61434 -41.541897 -4.5091887 -129.27046 0 3900 -129.2981 -129.2981 -1.9812087 34.115323 55.188793 -95.247742 -129.2981 0 4000 -129.30934 -129.30934 -37.903997 -62.127776 -26.865184 -24.71903 -129.30934 0 4100 -129.317 -129.317 4.335279 1.878923 10.643109 0.48380539 -129.317 0 4200 -129.32122 -129.32122 -4.0195838 -28.423398 -24.235551 40.600198 -129.32122 0 4300 -129.32264 -129.32264 -0.83793335 -8.6321701 7.9112427 -1.7928726 -129.32264 0 4400 -129.3245 -129.3245 3.2031551 0.17177131 4.5656816 4.8720125 -129.3245 0 4500 -129.32534 -129.32534 -1.2885323 -0.72286072 -0.97431235 -2.1684237 -129.32534 0 4600 -129.32677 -129.32677 -1.336653 1.142863 -2.2716712 -2.8811508 -129.32677 0 4700 -129.32848 -129.32848 2.5725283 10.486521 17.638925 -20.407861 -129.32848 0 4800 -129.32919 -129.32919 5.917024 6.1243354 5.7718146 5.8549221 -129.32919 0 4900 -129.3294 -129.3294 4.2299961 -0.97261944 7.8682712 5.7943366 -129.3294 0 5000 -129.3295 -129.3295 -3.0232251 2.5348968 -3.9136938 -7.6908782 -129.3295 0 5100 -129.32952 -129.32952 -0.72533626 0.32153979 -0.4439359 -2.0536127 -129.32952 0 5200 -129.32953 -129.32953 0.35778883 1.4036382 -1.6941919 1.3639202 -129.32953 0 5300 -129.32953 -129.32953 -0.066759742 0.0041983418 0.06223906 -0.26671663 -129.32953 0 5400 -129.32953 -129.32953 0.23482946 0.4849483 -0.037197645 0.25673772 -129.32953 0 5500 -129.32953 -129.32953 -0.00020495295 -0.092740381 -0.16315894 0.25528446 -129.32953 0 5600 -129.32953 -129.32953 0.10385888 -0.11220644 0.41896688 0.0048161994 -129.32953 0 5700 -129.32954 -129.32954 -0.48083516 -0.21349002 -0.85644174 -0.37257374 -129.32954 0 5800 -129.32954 -129.32954 -0.0085457685 -0.011642038 3.4149166e-05 -0.014029416 -129.32954 0 5900 -129.32954 -129.32954 -0.015385565 0.0050229952 -0.027755279 -0.023424411 -129.32954 0 6000 -129.32954 -129.32954 -0.011751261 -0.0041413946 -0.017976412 -0.013135977 -129.32954 0 6100 -129.32954 -129.32954 -0.00602221 0.011205621 -0.028798651 -0.00047360047 -129.32954 0 6200 -129.32954 -129.32954 -0.0021760285 -0.0024988912 -0.0010905658 -0.0029386284 -129.32954 0 6300 -129.32954 -129.32954 -8.5647788e-05 -3.3009431e-06 7.5708513e-05 -0.00032935094 -129.32954 0 6400 -129.32954 -129.32954 -1.5789722e-06 -8.4734848e-06 5.407361e-06 -1.6707928e-06 -129.32954 0 6500 -129.32954 -129.32954 -3.2298938e-05 -4.2787915e-05 -2.2974894e-05 -3.1134005e-05 -129.32954 0 6600 -129.32954 -129.32954 -4.7499158e-09 5.9493364e-08 8.5024201e-08 -1.5876731e-07 -129.32954 0 6700 -129.32954 -129.32954 1.0991554e-09 -4.2196824e-08 5.4624907e-09 4.00318e-08 -129.32954 0 6734 -129.32954 -129.32954 6.9334797e-10 -2.05394e-09 1.2591241e-08 -8.4572575e-09 -129.32954 0 Loop time of 8.50093 on 1 procs for 3561 steps with 116 atoms 76.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -126.844294373 -129.329535222 -129.329535222 Force two-norm initial, final = 37.8612 4.98189e-11 Force max component initial, final = 35.7748 3.52441e-11 Final line search alpha, max atom move = 1 3.52441e-11 Iterations, force evaluations = 3561 7116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5832 | 5.5832 | 5.5832 | 0.0 | 65.68 Neigh | 1.8212 | 1.8212 | 1.8212 | 0.0 | 21.42 Comm | 0.39167 | 0.39167 | 0.39167 | 0.0 | 4.61 Output | 0.00090885 | 0.00090885 | 0.00090885 | 0.0 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.7039 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48562 ave 48562 max 48562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48562 Ave neighs/atom = 418.638 Neighbor list builds = 1556 Dangerous builds = 1044 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6734 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6734 -129.33239 -129.33239 6.4134617 8.6627023 8.6825257 1.8951571 -129.33239 0 6800 -129.33239 -129.33239 -0.0061167369 -0.036868804 0.026700205 -0.008181612 -129.33239 0 6900 -129.33239 -129.33239 -0.00016125269 -0.0011102807 0.00034727866 0.00027924398 -129.33239 0 7000 -129.33239 -129.33239 -5.1505822e-05 -0.00012915259 3.5152219e-05 -6.0517091e-05 -129.33239 0 7053 -129.33239 -129.33239 0.00017358754 0.00013151277 0.00011922076 0.0002700291 -129.33239 0 Loop time of 0.554003 on 1 procs for 319 steps with 116 atoms 80.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.332393637 -129.332393894 -129.332393894 Force two-norm initial, final = 0.0346622 9.04254e-07 Force max component initial, final = 0.0242489 7.54162e-07 Final line search alpha, max atom move = 1 7.54162e-07 Iterations, force evaluations = 319 638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43856 | 0.43856 | 0.43856 | 0.0 | 79.16 Neigh | 0.002496 | 0.002496 | 0.002496 | 0.0 | 0.45 Comm | 0.016238 | 0.016238 | 0.016238 | 0.0 | 2.93 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.01 Modify | 0.00032544 | 0.00032544 | 0.00032544 | 0.0 | 0.06 Other | | 0.09632 | | | 17.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48603 ave 48603 max 48603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48603 Ave neighs/atom = 418.991 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7053 -129.03388 -129.03388 535.70509 -635.23355 846.50425 1395.8446 -129.03388 0 7100 -129.10108 -129.10108 -40.420167 -15.536775 -101.66672 -4.0570091 -129.10108 0 7200 -129.10318 -129.10318 -9.2112629 -17.996549 -3.0302581 -6.6069818 -129.10318 0 7300 -129.10322 -129.10322 -0.50685775 -0.96834336 -0.30836566 -0.24386422 -129.10322 0 7400 -129.10322 -129.10322 -0.036751659 0.043226123 -0.093513465 -0.059967636 -129.10322 0 7500 -129.10322 -129.10322 -0.00065637944 4.0011377e-05 -0.0012372773 -0.00077187242 -129.10322 0 7600 -129.10322 -129.10322 -1.5975861e-08 5.2483332e-08 3.8684851e-08 -1.3909577e-07 -129.10322 0 7700 -129.10322 -129.10322 8.2662766e-09 4.7988185e-09 8.8611957e-10 1.9113892e-08 -129.10322 0 7747 -129.10322 -129.10322 -7.8385658e-10 -3.2653333e-08 2.5397467e-09 2.7762016e-08 -129.10322 0 Loop time of 1.52586 on 1 procs for 694 steps with 116 atoms 73.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.03387916 -129.103222978 -129.103222978 Force two-norm initial, final = 4.97138 1.2184e-10 Force max component initial, final = 3.89844 9.14023e-11 Final line search alpha, max atom move = 1 9.14023e-11 Iterations, force evaluations = 694 1388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1708 | 1.1708 | 1.1708 | 0.0 | 76.73 Neigh | 0.17784 | 0.17784 | 0.17784 | 0.0 | 11.65 Comm | 0.047687 | 0.047687 | 0.047687 | 0.0 | 3.13 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.01 Modify | 0.00076795 | 0.00076795 | 0.00076795 | 0.0 | 0.05 Other | | 0.1287 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48643 ave 48643 max 48643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48643 Ave neighs/atom = 419.336 Neighbor list builds = 187 Dangerous builds = 122 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7747 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7747 -129.10311 -129.10311 0.21091855 -0.1441198 0.21748392 0.55939153 -129.10311 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48643 ave 48643 max 48643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48643 Ave neighs/atom = 419.336 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7747 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7747 -129.10311 -129.10311 0.21091855 -0.1441198 0.21748392 0.55939153 -129.10311 0 7800 -129.10311 -129.10311 -0.0083273935 -0.043232076 -0.027419268 0.045669163 -129.10311 0 7900 -129.10311 -129.10311 -1.375302e-06 -4.0256182e-06 2.7482593e-09 -1.0303621e-07 -129.10311 0 8000 -129.10311 -129.10311 -1.3123252e-06 -7.3620146e-07 -1.5181278e-06 -1.6826463e-06 -129.10311 0 8100 -129.10311 -129.10311 -4.541608e-09 -6.9830276e-09 -4.1799253e-09 -2.4618712e-09 -129.10311 0 8106 -129.10311 -129.10311 -6.2497019e-10 -9.3558332e-10 2.126941e-09 -3.0662682e-09 -129.10311 0 Loop time of 0.754623 on 1 procs for 359 steps with 116 atoms 70.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.103111374 -129.103111389 -129.103111389 Force two-norm initial, final = 0.00176072 1.08924e-11 Force max component initial, final = 0.00156416 8.57386e-12 Final line search alpha, max atom move = 1 8.57386e-12 Iterations, force evaluations = 359 718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63916 | 0.63916 | 0.63916 | 0.0 | 84.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0194 | 0.0194 | 0.0194 | 0.0 | 2.57 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.02 Modify | 0.016056 | 0.016056 | 0.016056 | 0.0 | 2.13 Other | | 0.07989 | | | 10.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48643 ave 48643 max 48643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48643 Ave neighs/atom = 419.336 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8106 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8106 -129.10308 -129.10308 0.068466272 -0.04712501 0.070763003 0.18176082 -129.10308 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48643 ave 48643 max 48643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48643 Ave neighs/atom = 419.336 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8106 -129.10308 -129.10308 0.068466272 -0.04712501 0.070763003 0.18176082 -129.10308 0 8200 -129.10308 -129.10308 -1.7418204e-05 3.6366291e-05 -4.9850315e-05 -3.8770586e-05 -129.10308 0 8251 -129.10308 -129.10308 1.0712314e-06 1.1624757e-06 9.1178868e-07 1.1394297e-06 -129.10308 0 Loop time of 0.219679 on 1 procs for 145 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.103076702 -129.103076704 -129.103076704 Force two-norm initial, final = 0.000572948 1.09812e-08 Force max component initial, final = 0.000508238 3.2505e-09 Final line search alpha, max atom move = 1 3.2505e-09 Iterations, force evaluations = 145 290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18698 | 0.18698 | 0.18698 | 0.0 | 85.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0079422 | 0.0079422 | 0.0079422 | 0.0 | 3.62 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.01 Modify | 0.00017428 | 0.00017428 | 0.00017428 | 0.0 | 0.08 Other | | 0.02455 | | | 11.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48643 ave 48643 max 48643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48643 Ave neighs/atom = 419.336 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8251 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8251 -129.10312 -129.10312 -0.073982299 0.049845608 -0.075927357 -0.19586515 -129.10312 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48643 ave 48643 max 48643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48643 Ave neighs/atom = 419.336 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8251 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8251 -129.10312 -129.10312 -0.073982299 0.049845608 -0.075927357 -0.19586515 -129.10312 0 8300 -129.10312 -129.10312 0.00025629302 0.00024907458 -0.00041055738 0.00093036187 -129.10312 0 8400 -129.10312 -129.10312 1.2344712e-05 1.9507471e-05 4.9403235e-05 -3.1876569e-05 -129.10312 0 8500 -129.10312 -129.10312 1.87654e-09 -5.9367476e-09 5.4501954e-09 6.1161722e-09 -129.10312 0 8542 -129.10312 -129.10312 -1.2673362e-10 3.9266206e-10 -5.5088036e-10 -2.2198256e-10 -129.10312 0 Loop time of 0.436949 on 1 procs for 291 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.103118932 -129.103118933 -129.103118933 Force two-norm initial, final = 0.00061494 5.22356e-12 Force max component initial, final = 0.000547676 1.54037e-12 Final line search alpha, max atom move = 1 1.54037e-12 Iterations, force evaluations = 291 582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37219 | 0.37219 | 0.37219 | 0.0 | 85.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01583 | 0.01583 | 0.01583 | 0.0 | 3.62 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.02 Modify | 0.00031543 | 0.00031543 | 0.00031543 | 0.0 | 0.07 Other | | 0.04854 | | | 11.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48643 ave 48643 max 48643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48643 Ave neighs/atom = 419.336 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8542 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8542 -129.10309 -129.10309 0.054800645 -0.037045905 0.056304221 0.14514362 -129.10309 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48643 ave 48643 max 48643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48643 Ave neighs/atom = 419.336 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8542 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8542 -129.10309 -129.10309 0.054800645 -0.037045905 0.056304221 0.14514362 -129.10309 0 8600 -129.10309 -129.10309 -2.0262408e-05 -7.8511754e-06 4.4342996e-05 -9.7279045e-05 -129.10309 0 8700 -129.10309 -129.10309 -9.4914764e-06 5.5380391e-05 -4.6346892e-05 -3.7507928e-05 -129.10309 0 8800 -129.10309 -129.10309 -1.1623308e-07 -1.6521476e-07 -1.4650603e-08 -1.6883387e-07 -129.10309 0 8876 -129.10309 -129.10309 -2.1212266e-09 -1.1938405e-09 -3.3194034e-10 -4.8378991e-09 -129.10309 0 Loop time of 0.654518 on 1 procs for 334 steps with 116 atoms 78.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.103088204 -129.103088205 -129.103088205 Force two-norm initial, final = 0.000455956 4.26009e-11 Force max component initial, final = 0.000405849 1.35277e-11 Final line search alpha, max atom move = 1 1.35277e-11 Iterations, force evaluations = 334 668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54085 | 0.54085 | 0.54085 | 0.0 | 82.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019051 | 0.019051 | 0.019051 | 0.0 | 2.91 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.01 Modify | 0.00040674 | 0.00040674 | 0.00040674 | 0.0 | 0.06 Other | | 0.09415 | | | 14.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48643 ave 48643 max 48643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48643 Ave neighs/atom = 419.336 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8876 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8876 -129.10308 -129.10308 0.019187371 -0.012802154 0.019629551 0.050734716 -129.10308 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48643 ave 48643 max 48643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48643 Ave neighs/atom = 419.336 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8876 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8876 -129.10308 -129.10308 0.019187371 -0.012802154 0.019629551 0.050734716 -129.10308 0 8900 -129.10308 -129.10308 -0.00015384335 0.0042853186 -0.0019681268 -0.0027787219 -129.10308 0 9000 -129.10308 -129.10308 3.6563613e-08 -2.2024646e-07 -7.5766514e-07 1.0876024e-06 -129.10308 0 9028 -129.10308 -129.10308 1.6098962e-07 1.3559869e-07 1.493332e-07 1.9803696e-07 -129.10308 0 Loop time of 0.231071 on 1 procs for 152 steps with 116 atoms 95.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.103076704 -129.103076704 -129.103076704 Force two-norm initial, final = 0.000159045 7.90905e-10 Force max component initial, final = 0.000141864 5.53749e-10 Final line search alpha, max atom move = 1 5.53749e-10 Iterations, force evaluations = 152 304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19915 | 0.19915 | 0.19915 | 0.0 | 86.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0078616 | 0.0078616 | 0.0078616 | 0.0 | 3.40 Output | 4.22e-05 | 4.22e-05 | 4.22e-05 | 0.0 | 0.02 Modify | 0.00019145 | 0.00019145 | 0.00019145 | 0.0 | 0.08 Other | | 0.02383 | | | 10.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48643 ave 48643 max 48643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48643 Ave neighs/atom = 419.336 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9028 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9028 -129.10308 -129.10308 -0.016425526 0.011440121 -0.017043058 -0.043673642 -129.10308 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48643 ave 48643 max 48643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48643 Ave neighs/atom = 419.336 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9028 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9028 -129.10308 -129.10308 -0.016425526 0.011440121 -0.017043058 -0.043673642 -129.10308 0 9100 -129.10308 -129.10308 -7.413273e-05 -0.00011302329 -3.7704993e-05 -7.1669902e-05 -129.10308 0 9200 -129.10308 -129.10308 -4.3176087e-07 -1.0030513e-06 -1.0662867e-06 7.7405537e-07 -129.10308 0 9300 -129.10308 -129.10308 -1.2880268e-08 -2.2984246e-07 -1.15335e-07 3.0653665e-07 -129.10308 0 9301 -129.10308 -129.10308 6.8016476e-07 6.1956582e-07 7.0011571e-07 7.2081274e-07 -129.10308 0 Loop time of 0.627488 on 1 procs for 273 steps with 116 atoms 64.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.103084432 -129.103084432 -129.103084432 Force two-norm initial, final = 0.000138027 3.30327e-09 Force max component initial, final = 0.00012212 2.01553e-09 Final line search alpha, max atom move = 1 2.01553e-09 Iterations, force evaluations = 273 545 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52302 | 0.52302 | 0.52302 | 0.0 | 83.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043049 | 0.043049 | 0.043049 | 0.0 | 6.86 Output | 7.7248e-05 | 7.7248e-05 | 7.7248e-05 | 0.0 | 0.01 Modify | 0.00030327 | 0.00030327 | 0.00030327 | 0.0 | 0.05 Other | | 0.06103 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48643 ave 48643 max 48643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48643 Ave neighs/atom = 419.336 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9301 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9301 -129.10308 -129.10308 0.012665315 -0.0087497883 0.013106611 0.033639122 -129.10308 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48643 ave 48643 max 48643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48643 Ave neighs/atom = 419.336 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9301 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9301 -129.10308 -129.10308 0.012665315 -0.0087497883 0.013106611 0.033639122 -129.10308 0 9345 -129.10308 -129.10308 9.9517805e-06 3.0847143e-05 -9.840146e-07 -7.786972e-09 -129.10308 0 Loop time of 0.0570688 on 1 procs for 44 steps with 116 atoms 98.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.103078165 -129.103078165 -129.103078165 Force two-norm initial, final = 0.000106124 8.05744e-07 Force max component initial, final = 9.40614e-05 2.85387e-07 Final line search alpha, max atom move = 1 2.85387e-07 Iterations, force evaluations = 44 88 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.049062 | 0.049062 | 0.049062 | 0.0 | 85.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0020711 | 0.0020711 | 0.0020711 | 0.0 | 3.63 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.8637e-05 | 4.8637e-05 | 4.8637e-05 | 0.0 | 0.09 Other | | 0.005887 | | | 10.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48643 ave 48643 max 48643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48643 Ave neighs/atom = 419.336 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9345 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9345 -129.10308 -129.10308 0.0037712807 -0.0026589487 0.0039366375 0.010036153 -129.10308 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48643 ave 48643 max 48643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48643 Ave neighs/atom = 419.336 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9345 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9345 -129.10308 -129.10308 0.0037712807 -0.0026589487 0.0039366375 0.010036153 -129.10308 0 9400 -129.10308 -129.10308 -1.9358502e-06 -1.621015e-06 -1.4427411e-06 -2.7437944e-06 -129.10308 0 9500 -129.10308 -129.10308 -6.0166349e-10 4.5061534e-09 -1.4884888e-09 -4.8226551e-09 -129.10308 0 9543 -129.10308 -129.10308 5.8039607e-09 3.5339334e-09 5.7529992e-09 8.1249496e-09 -129.10308 0 Loop time of 0.281751 on 1 procs for 198 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.103076704 -129.103076704 -129.103076704 Force two-norm initial, final = 3.19268e-05 4.78913e-11 Force max component initial, final = 2.8063e-05 2.27189e-11 Final line search alpha, max atom move = 1 2.27189e-11 Iterations, force evaluations = 198 396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24053 | 0.24053 | 0.24053 | 0.0 | 85.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010236 | 0.010236 | 0.010236 | 0.0 | 3.63 Output | 4.22e-05 | 4.22e-05 | 4.22e-05 | 0.0 | 0.01 Modify | 0.00021052 | 0.00021052 | 0.00021052 | 0.0 | 0.07 Other | | 0.03073 | | | 10.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48643 ave 48643 max 48643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48643 Ave neighs/atom = 419.336 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9543 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9543 -129.10308 -129.10308 -0.005141964 0.0033707233 -0.0052305507 -0.013566065 -129.10308 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48643 ave 48643 max 48643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48643 Ave neighs/atom = 419.336 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9543 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9543 -129.10308 -129.10308 -0.005141964 0.0033707233 -0.0052305507 -0.013566065 -129.10308 0 9589 -129.10308 -129.10308 -2.874878e-06 -3.8337289e-05 1.7729953e-05 1.1982702e-05 -129.10308 0 Loop time of 0.0748129 on 1 procs for 46 steps with 116 atoms 101.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.103080051 -129.103080051 -129.103080051 Force two-norm initial, final = 4.24297e-05 2.4107e-07 Force max component initial, final = 3.79333e-05 1.07198e-07 Final line search alpha, max atom move = 1 1.07198e-07 Iterations, force evaluations = 46 92 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.063384 | 0.063384 | 0.063384 | 0.0 | 84.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0027606 | 0.0027606 | 0.0027606 | 0.0 | 3.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.3419e-05 | 6.3419e-05 | 6.3419e-05 | 0.0 | 0.08 Other | | 0.008605 | | | 11.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48643 ave 48643 max 48643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48643 Ave neighs/atom = 419.336 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9589 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9589 -129.10308 -129.10308 0.0036810342 -0.0024812725 0.0037790456 0.0097453293 -129.10308 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48643 ave 48643 max 48643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48643 Ave neighs/atom = 419.336 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9589 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9589 -129.10308 -129.10308 0.0036810342 -0.0024812725 0.0037790456 0.0097453293 -129.10308 0 9600 -129.10308 -129.10308 1.0063819e-05 -0.00013032891 -8.8145177e-05 0.00024866554 -129.10308 0 9700 -129.10308 -129.10308 -1.5307455e-07 2.230193e-07 -3.5791318e-07 -3.2432977e-07 -129.10308 0 9800 -129.10308 -129.10308 -1.4570716e-07 3.5582044e-07 -8.4630073e-07 5.3358799e-08 -129.10308 0 9804 -129.10308 -129.10308 -1.0213304e-07 6.6416445e-07 -1.1890438e-06 2.1848025e-07 -129.10308 0 Loop time of 0.433314 on 1 procs for 215 steps with 116 atoms 73.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.103077777 -129.103077777 -129.103077777 Force two-norm initial, final = 3.05606e-05 3.90194e-09 Force max component initial, final = 2.72498e-05 3.32479e-09 Final line search alpha, max atom move = 1 3.32479e-09 Iterations, force evaluations = 215 429 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38545 | 0.38545 | 0.38545 | 0.0 | 88.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011627 | 0.011627 | 0.011627 | 0.0 | 2.68 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.02 Modify | 0.00024343 | 0.00024343 | 0.00024343 | 0.0 | 0.06 Other | | 0.03591 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48643 ave 48643 max 48643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48643 Ave neighs/atom = 419.336 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9804 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9804 -129.10308 -129.10308 0.0014579781 -0.00092713617 0.001468074 0.0038329965 -129.10308 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48643 ave 48643 max 48643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48643 Ave neighs/atom = 419.336 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9804 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9804 -129.10308 -129.10308 0.0014579781 -0.00092713617 0.001468074 0.0038329965 -129.10308 0 9900 -129.10308 -129.10308 -2.9490287e-07 7.2269945e-08 3.388084e-07 -1.295787e-06 -129.10308 0 9997 -129.10308 -129.10308 1.2669727e-09 3.6113247e-09 -5.1945306e-10 7.0904637e-10 -129.10308 0 Loop time of 0.406765 on 1 procs for 193 steps with 116 atoms 68.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.103076704 -129.103076704 -129.103076704 Force two-norm initial, final = 1.1956e-05 1.31042e-11 Force max component initial, final = 1.07178e-05 1.0098e-11 Final line search alpha, max atom move = 1 1.0098e-11 Iterations, force evaluations = 193 386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36617 | 0.36617 | 0.36617 | 0.0 | 90.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010062 | 0.010062 | 0.010062 | 0.0 | 2.47 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.01 Modify | 0.00021338 | 0.00021338 | 0.00021338 | 0.0 | 0.05 Other | | 0.03029 | | | 7.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48643 ave 48643 max 48643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48643 Ave neighs/atom = 419.336 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9997 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9997 -129.10308 -129.10308 -0.00076774611 0.00058733158 -0.00082278218 -0.0020677877 -129.10308 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48643 ave 48643 max 48643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48643 Ave neighs/atom = 419.336 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9997 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9997 -129.10308 -129.10308 -0.00076774611 0.00058733158 -0.00082278218 -0.0020677877 -129.10308 0 10000 -129.10308 -129.10308 0.00014711006 -0.0014424657 0.0034743723 -0.0015905763 -129.10308 0 10100 -129.10308 -129.10308 -1.5433467e-08 -1.1695752e-08 -1.8526756e-08 -1.6077892e-08 -129.10308 0 10133 -129.10308 -129.10308 3.0783952e-09 1.1819307e-08 8.7863006e-10 -3.4627509e-09 -129.10308 0 Loop time of 0.203188 on 1 procs for 136 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.103076833 -129.103076833 -129.103076833 Force two-norm initial, final = 6.73981e-06 4.18942e-11 Force max component initial, final = 5.78193e-06 3.3049e-11 Final line search alpha, max atom move = 1 3.3049e-11 Iterations, force evaluations = 136 272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17285 | 0.17285 | 0.17285 | 0.0 | 85.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0073872 | 0.0073872 | 0.0073872 | 0.0 | 3.64 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.02 Modify | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.08 Other | | 0.02276 | | | 11.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48643 ave 48643 max 48643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48643 Ave neighs/atom = 419.336 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10133 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10133 -129.10308 -129.10308 0.00066210578 -0.00048304381 0.00069789795 0.0017714632 -129.10308 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48643 ave 48643 max 48643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48643 Ave neighs/atom = 419.336 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10133 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10133 -129.10308 -129.10308 0.00066210578 -0.00048304381 0.00069789795 0.0017714632 -129.10308 0 10200 -129.10308 -129.10308 1.1215997e-06 1.5622534e-06 1.2182177e-06 5.8432793e-07 -129.10308 0 10299 -129.10308 -129.10308 1.2523982e-09 2.3596488e-09 1.4806317e-09 -8.3086018e-11 -129.10308 0 Loop time of 0.253409 on 1 procs for 166 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.103076619 -129.103076619 -129.103076619 Force two-norm initial, final = 5.67179e-06 1.4077e-11 Force max component initial, final = 4.95335e-06 6.59803e-12 Final line search alpha, max atom move = 1 6.59803e-12 Iterations, force evaluations = 166 332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21523 | 0.21523 | 0.21523 | 0.0 | 84.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.009218 | 0.009218 | 0.009218 | 0.0 | 3.64 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.01 Modify | 0.00019765 | 0.00019765 | 0.00019765 | 0.0 | 0.08 Other | | 0.02873 | | | 11.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48643 ave 48643 max 48643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48643 Ave neighs/atom = 419.336 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10299 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10299 -129.10308 -129.10308 0.00010564698 -0.00010427098 0.00012488712 0.00029632482 -129.10308 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48643 ave 48643 max 48643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48643 Ave neighs/atom = 419.336 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10299 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10299 -129.10308 -129.10308 0.00010564698 -0.00010427098 0.00012488712 0.00029632482 -129.10308 0 10300 -129.10308 -129.10308 -0.00013074847 -0.00011317256 -0.00010691955 -0.00017215331 -129.10308 0 10400 -129.10308 -129.10308 1.3607756e-09 4.97827e-09 5.4222185e-10 -1.4381651e-09 -129.10308 0 10450 -129.10308 -129.10308 1.1765419e-09 3.168235e-10 3.114394e-09 9.8408133e-11 -129.10308 0 Loop time of 0.285698 on 1 procs for 151 steps with 116 atoms 81.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.103076704 -129.103076704 -129.103076704 Force two-norm initial, final = 1.14325e-06 9.15528e-12 Force max component initial, final = 8.28581e-07 8.70844e-12 Final line search alpha, max atom move = 1 8.70844e-12 Iterations, force evaluations = 151 302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25069 | 0.25069 | 0.25069 | 0.0 | 87.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0085063 | 0.0085063 | 0.0085063 | 0.0 | 2.98 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.02 Modify | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.06 Other | | 0.02628 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48643 ave 48643 max 48643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48643 Ave neighs/atom = 419.336 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10450 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10450 -129.10308 -129.10308 1.6735454e-05 4.7891909e-06 9.1866632e-06 3.6230507e-05 -129.10308 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48643 ave 48643 max 48643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48643 Ave neighs/atom = 419.336 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10450 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10450 -129.10308 -129.10308 1.6735454e-05 4.7891909e-06 9.1866632e-06 3.6230507e-05 -129.10308 0 10500 -129.10308 -129.10308 -1.174973e-06 -6.6708134e-07 -9.5263425e-07 -1.9052033e-06 -129.10308 0 10513 -129.10308 -129.10308 1.2219546e-08 -4.6169886e-07 5.7023275e-07 -7.1875254e-08 -129.10308 0 Loop time of 0.190227 on 1 procs for 63 steps with 116 atoms 48.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.103076624 -129.103076624 -129.103076624 Force two-norm initial, final = 2.82333e-07 2.30871e-09 Force max component initial, final = 1.01307e-07 1.59448e-09 Final line search alpha, max atom move = 1 1.59448e-09 Iterations, force evaluations = 63 126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17694 | 0.17694 | 0.17694 | 0.0 | 93.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0033095 | 0.0033095 | 0.0033095 | 0.0 | 1.74 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.02 Modify | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 | 0.0 | 0.03 Other | | 0.009881 | | | 5.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48643 ave 48643 max 48643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48643 Ave neighs/atom = 419.336 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10513 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10513 -129.10308 -129.10308 -0.00012236772 9.9022637e-05 -0.00013349892 -0.00033262687 -129.10308 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48643 ave 48643 max 48643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48643 Ave neighs/atom = 419.336 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10513 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10513 -129.10308 -129.10308 -0.00012236772 9.9022637e-05 -0.00013349892 -0.00033262687 -129.10308 0 10600 -129.10308 -129.10308 -1.6766414e-08 4.3062941e-08 -2.1588341e-08 -7.1773842e-08 -129.10308 0 10682 -129.10308 -129.10308 -2.8189582e-09 -4.2070568e-09 -2.1098497e-09 -2.1399681e-09 -129.10308 0 Loop time of 0.348019 on 1 procs for 169 steps with 116 atoms 71.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.103076619 -129.103076619 -129.103076619 Force two-norm initial, final = 1.11583e-06 3.88107e-11 Force max component initial, final = 9.30088e-07 1.17637e-11 Final line search alpha, max atom move = 1 1.17637e-11 Iterations, force evaluations = 169 338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31188 | 0.31188 | 0.31188 | 0.0 | 89.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0090458 | 0.0090458 | 0.0090458 | 0.0 | 2.60 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.01 Modify | 0.00019145 | 0.00019145 | 0.00019145 | 0.0 | 0.06 Other | | 0.02688 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48643 ave 48643 max 48643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48643 Ave neighs/atom = 419.336 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10682 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10682 -129.10308 -129.10308 -0.00026149689 0.00019417562 -0.00027732402 -0.00070134226 -129.10308 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48643 ave 48643 max 48643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48643 Ave neighs/atom = 419.336 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10682 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10682 -129.10308 -129.10308 -0.00026149689 0.00019417562 -0.00027732402 -0.00070134226 -129.10308 0 10700 -129.10308 -129.10308 -8.0810557e-05 -7.1351971e-05 -7.6931193e-05 -9.4148506e-05 -129.10308 0 10800 -129.10308 -129.10308 -1.2888044e-08 -1.4935917e-08 1.2100379e-08 -3.5828593e-08 -129.10308 0 10812 -129.10308 -129.10308 -4.8809504e-08 1.0734621e-07 -1.1699627e-07 -1.3677845e-07 -129.10308 0 Loop time of 0.194758 on 1 procs for 130 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.103076688 -129.103076688 -129.103076688 Force two-norm initial, final = 2.25928e-06 5.86978e-10 Force max component initial, final = 1.96109e-06 3.82459e-10 Final line search alpha, max atom move = 1 3.82459e-10 Iterations, force evaluations = 130 259 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16594 | 0.16594 | 0.16594 | 0.0 | 85.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0070603 | 0.0070603 | 0.0070603 | 0.0 | 3.63 Output | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.03 Modify | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.08 Other | | 0.02155 | | | 11.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48643 ave 48643 max 48643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48643 Ave neighs/atom = 419.336 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10812 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10812 -129.10308 -129.10308 0.00014808754 -0.00010881958 0.0001564506 0.00039663159 -129.10308 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48643 ave 48643 max 48643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48643 Ave neighs/atom = 419.336 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10812 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10812 -129.10308 -129.10308 0.00014808754 -0.00010881958 0.0001564506 0.00039663159 -129.10308 0 10900 -129.10308 -129.10308 5.0230751e-10 1.2685685e-09 -3.0982886e-10 5.4818288e-10 -129.10308 0 10957 -129.10308 -129.10308 -9.3760083e-10 -1.0594711e-09 7.5287014e-11 -1.8286184e-09 -129.10308 0 Loop time of 0.223382 on 1 procs for 145 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.103076644 -129.103076644 -129.103076644 Force two-norm initial, final = 1.27318e-06 6.99653e-12 Force max component initial, final = 1.10906e-06 5.11317e-12 Final line search alpha, max atom move = 1 5.11317e-12 Iterations, force evaluations = 145 290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19005 | 0.19005 | 0.19005 | 0.0 | 85.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0080805 | 0.0080805 | 0.0080805 | 0.0 | 3.62 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.01 Modify | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.08 Other | | 0.02504 | | | 11.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48643 ave 48643 max 48643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48643 Ave neighs/atom = 419.336 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10957 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10957 -129.10308 -129.10308 0.00011335688 -8.525407e-05 0.00012075447 0.00030457023 -129.10308 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48643 ave 48643 max 48643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48643 Ave neighs/atom = 419.336 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10957 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10957 -129.10308 -129.10308 0.00011335688 -8.525407e-05 0.00012075447 0.00030457023 -129.10308 0 11000 -129.10308 -129.10308 -2.7121609e-06 -6.0848608e-06 1.0352251e-06 -3.086847e-06 -129.10308 0 11024 -129.10308 -129.10308 -2.3671299e-08 -2.4664093e-08 -2.3723004e-08 -2.26268e-08 -129.10308 0 Loop time of 0.100071 on 1 procs for 67 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.103076619 -129.103076619 -129.103076619 Force two-norm initial, final = 9.85847e-07 5.64225e-10 Force max component initial, final = 8.51636e-07 2.03707e-10 Final line search alpha, max atom move = 1 2.03707e-10 Iterations, force evaluations = 67 134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.085389 | 0.085389 | 0.085389 | 0.0 | 85.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0036035 | 0.0036035 | 0.0036035 | 0.0 | 3.60 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.03 Modify | 7.9393e-05 | 7.9393e-05 | 7.9393e-05 | 0.0 | 0.08 Other | | 0.01097 | | | 10.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48643 ave 48643 max 48643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48643 Ave neighs/atom = 419.336 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11024 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11024 -129.10308 -129.10308 7.8555594e-05 -6.1603793e-05 8.4917464e-05 0.00021235311 -129.10308 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48643 ave 48643 max 48643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48643 Ave neighs/atom = 419.336 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11024 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11024 -129.10308 -129.10308 7.8555594e-05 -6.1603793e-05 8.4917464e-05 0.00021235311 -129.10308 0 11033 -129.10308 -129.10308 -3.0355665e-07 -8.8234981e-07 4.1518755e-07 -4.4350769e-07 -129.10308 0 Loop time of 0.0169771 on 1 procs for 9 steps with 116 atoms 94.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.103076612 -129.103076612 -129.103076612 Force two-norm initial, final = 6.99725e-07 2.70418e-08 Force max component initial, final = 5.9378e-07 8.33148e-09 Final line search alpha, max atom move = 1 8.33148e-09 Iterations, force evaluations = 9 18 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01436 | 0.01436 | 0.01436 | 0.0 | 84.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00063181 | 0.00063181 | 0.00063181 | 0.0 | 3.72 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.08 Other | | 0.001971 | | | 11.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48643 ave 48643 max 48643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48643 Ave neighs/atom = 419.336 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11033 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11033 -129.10308 -129.10308 4.3497145e-05 -3.8787606e-05 4.9543185e-05 0.00011973586 -129.10308 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48643 ave 48643 max 48643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48643 Ave neighs/atom = 419.336 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11033 -129.10308 -129.10308 4.3497145e-05 -3.8787606e-05 4.9543185e-05 0.00011973586 -129.10308 0 11100 -129.10308 -129.10308 5.1134033e-08 4.1162546e-08 4.6345124e-08 6.5894428e-08 -129.10308 0 11165 -129.10308 -129.10308 1.6092059e-10 7.8010859e-11 -1.6544714e-10 5.7019803e-10 -129.10308 0 Loop time of 0.185595 on 1 procs for 132 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.103076624 -129.103076624 -129.103076624 Force two-norm initial, final = 4.19941e-07 5.15176e-12 Force max component initial, final = 3.34804e-07 1.59438e-12 Final line search alpha, max atom move = 1 1.59438e-12 Iterations, force evaluations = 132 264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15878 | 0.15878 | 0.15878 | 0.0 | 85.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0066719 | 0.0066719 | 0.0066719 | 0.0 | 3.59 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.02 Modify | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.07 Other | | 0.01997 | | | 10.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48643 ave 48643 max 48643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48643 Ave neighs/atom = 419.336 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11165 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11165 -129.10308 -129.10308 -1.755287e-05 1.5993476e-05 -2.0087527e-05 -4.856456e-05 -129.10308 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48643 ave 48643 max 48643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48643 Ave neighs/atom = 419.336 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11165 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11165 -129.10308 -129.10308 -1.755287e-05 1.5993476e-05 -2.0087527e-05 -4.856456e-05 -129.10308 0 11200 -129.10308 -129.10308 3.3083942e-07 4.6375001e-07 4.6162059e-07 6.7147665e-08 -129.10308 0 11300 -129.10308 -129.10308 8.6943472e-10 -8.2668053e-09 1.662022e-08 -5.7451108e-09 -129.10308 0 11329 -129.10308 -129.10308 -2.0118649e-09 -1.302102e-09 5.0295954e-10 -5.2364521e-09 -129.10308 0 Loop time of 0.338886 on 1 procs for 164 steps with 116 atoms 70.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.103076615 -129.103076615 -129.103076615 Force two-norm initial, final = 1.75647e-07 1.67867e-11 Force max component initial, final = 1.35796e-07 1.46421e-11 Final line search alpha, max atom move = 1 1.46421e-11 Iterations, force evaluations = 164 328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29043 | 0.29043 | 0.29043 | 0.0 | 85.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02194 | 0.02194 | 0.02194 | 0.0 | 6.47 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.01 Modify | 0.00017834 | 0.00017834 | 0.00017834 | 0.0 | 0.05 Other | | 0.02628 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48643 ave 48643 max 48643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48643 Ave neighs/atom = 419.336 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11329 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11329 -129.10308 -129.10308 -2.6249689e-05 2.1910553e-05 -2.9040156e-05 -7.1619465e-05 -129.10308 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48643 ave 48643 max 48643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48643 Ave neighs/atom = 419.336 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11329 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11329 -129.10308 -129.10308 -2.6249689e-05 2.1910553e-05 -2.9040156e-05 -7.1619465e-05 -129.10308 0 11400 -129.10308 -129.10308 3.5599673e-07 -1.0634281e-07 -1.4657494e-07 1.3209079e-06 -129.10308 0 11485 -129.10308 -129.10308 8.2005123e-10 8.0941155e-10 1.1975869e-09 4.5315521e-10 -129.10308 0 Loop time of 0.453384 on 1 procs for 156 steps with 116 atoms 48.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -129.103076612 -129.103076612 -129.103076612 Force two-norm initial, final = 2.44132e-07 5.98211e-12 Force max component initial, final = 2.00262e-07 3.34868e-12 Final line search alpha, max atom move = 1 3.34868e-12 Iterations, force evaluations = 156 312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37851 | 0.37851 | 0.37851 | 0.0 | 83.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011304 | 0.011304 | 0.011304 | 0.0 | 2.49 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.04 Other | | 0.06338 | | | 13.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48643 ave 48643 max 48643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48643 Ave neighs/atom = 419.336 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:00:25 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): Info: Pressure specified as zero in input. Forgoing lattice constant calculation and proceeding with lattice constant specified. *********************************************************** COMPUTING GAMMA SURFACE ***********************************************************